WebMO Job Summary

2887: C4H6 cis twist BuDi, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N HF/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H6
Symmetry C2
Basis 6-31G(d)
RHF Energy -154.91481268 Hartree
ZPE 0.091501 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -154.818842 Hartree
Enthalpy -154.817898 Hartree
Free Energy -154.849173 Hartree
Cv 14.545 cal/mol-K
Entropy 65.824 cal/mol-K
Dipole Moment 0.1001 Debye
Server pauling.cs.moravian.edu (3897)
CPU time 47.8 sec

Geometry Sequence Energies

Step Energy  
0 -154.912435731  
1 -154.913465484  
2 -154.913484310  
3 -154.913512581  
4 -154.914252828  
5 -154.913983678  
6 -154.914680780  
7 -154.914798316  
8 -154.914812074  
9 -154.914812629  
10 -154.914812680  
11 -154.914812680  
12 -154.914812680  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 22.21460 0.74099929492
b 5.58340 0.18624217691
c 4.59989 0.15343581459

Partial Charges

Atom Symbol Charge
1 C -0.387024  
2 C -0.157241  
3 C -0.157241  
4 C -0.387024  
5 H 0.178085  
6 H 0.180730  
7 H 0.185450  
8 H 0.185450  
9 H 0.180730  
10 H 0.178085  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 175.8285 0.0696(8.6960)
2 A 298.5240 0.0031(11.0217)
3 B 503.0026 12.6197(3.1109)
4 B 677.6566 7.7635(0.3238)
5 A 828.3403 5.8732(18.7824)
6 A 944.8998 0.1239(2.5033)
7 A 1076.6222 10.0093(3.9302)
8 B 1078.3545 89.3950(0.9459)
9 A 1121.6328 1.1433(15.1553)
10 B 1142.3685 23.2205(1.0783)
11 A 1164.5755 0.5650(5.9124)
12 B 1202.7318 5.9875(5.7438)
13 B 1427.8264 1.2792(22.5935)
14 A 1459.5149 0.0256(23.0771)
15 B 1572.9058 0.4164(10.9047)
16 A 1602.4079 7.8619(25.0000)
17 A 1859.7856 1.1078(131.9014)
18 B 1863.1778 3.9221(7.6832)
19 B 3318.9561 8.4642(52.7225)
20 A 3328.6980 36.7519(38.0065)
21 B 3338.1435 18.2622(38.1635)
22 A 3345.8111 3.3883(247.5709)
23 B 3414.9510 31.1777(8.5620)
24 A 3417.4710 10.0799(127.8667)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Raman Spectrum  
Peak Width (cm-1)

Quote

IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951