WebMO Job Summary
2791: Ethylene Opt Vib, Vibrational Frequencies - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-31G(d) FREQ Geom=Connectivity
Stoichiometry
C
2
H
4
Symmetry
D2H
Basis
6-31G(d)
RHF Energy
-78.0317181525 Hartree
ZPE
0.054771 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-77.973971 Hartree
Enthalpy
-77.973027 Hartree
Free Energy
-77.997776 Hartree
C
v
7.538 cal/mol-K
Entropy
52.089 cal/mol-K
Dipole Moment
0.0000 Debye
Server
pauling.cs.moravian.edu (16773)
CPU time
4.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
149.95023
5.00180127947
b
30.69823
1.02398273141
c
25.48157
0.84997368413
Partial Charges
Atom
Symbol
Charge
1
C
-0.352735
2
C
-0.352735
3
H
0.176367
4
H
0.176367
5
H
0.176367
6
H
0.176367
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2U
897.0477
0.2128(0.0000)
2
B3U
1095.0990
101.1896(0.0000)
3
B2G
1099.4111
0.0000(3.6450)
4
AU
1154.9287
0.0000(0.0000)
5
B3G
1352.5221
0.0000(1.2972)
6
AG
1496.8359
0.0000(46.4655)
7
B1U
1610.2153
5.9116(0.0000)
8
AG
1856.1387
0.0000(17.0140)
9
B1U
3320.6967
25.1660(0.0000)
10
AG
3344.0368
0.0000(180.4478)
11
B3G
3394.4133
0.0000(125.3235)
12
B2U
3420.4541
40.3685(0.0000)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
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