WebMO Job Summary
2306: HCN IK, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N HF/6-31G(d) OPT FREQ
Stoichiometry
CHN
Symmetry
C*V
Basis
6-31G(d)
RHF Energy
-92.8751974595 Hartree
ZPE
0.017988 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-92.854736 Hartree
Enthalpy
-92.853792 Hartree
Free Energy
-92.876525 Hartree
C
v
6.003 cal/mol-K
Entropy
47.846 cal/mol-K
Dipole Moment
3.2086 Debye
Server
pauling.cs.moravian.edu (3682)
CPU time
8.3 sec
Geometry Sequence Energies
Step
Energy
0
-92.8727451638
1
-92.8751511072
2
-92.8751974595
3
-92.8751974595
4
-92.8751974595
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
45.9800185
1.53372832681
c
45.9800185
1.53372832681
Partial Charges
Atom
Symbol
Charge
1
C
0.066313
2
N
-0.378888
3
H
0.312575
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
888.2979
38.0820(0.4641)
2
PI
888.2979
38.0820(0.4641)
3
SG
2437.9621
11.7411(39.4347)
4
SG
3681.2654
60.7945(17.3192)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS