WebMO Job Summary
30604: CHN hydrogen cyanide, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CHN
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-93.4226170283 Hartree
ZPE
0.016464 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-93.403614 Hartree
Enthalpy
-93.402670 Hartree
Free Energy
-93.425527 Hartree
C
v
6.392 cal/mol-K
Entropy
48.107 cal/mol-K
Dipole Moment
2.9045 Debye
Server
batch (30780)
CPU time
55.8 sec
Geometry Sequence Energies
Step
Energy
0
-93.4205908440
1
-93.4226125063
2
-93.4226170283
3
-93.4226170283
4
-93.4226170283
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
44.1985528
1.47430502738
c
44.1985528
1.47430502738
Partial Charges
Atom
Symbol
Charge
1
C
0.108634
2
N
-0.358135
3
H
0.249501
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
765.4876
35.5048
2
PI
765.4876
35.5048
3
SG
2213.3779
1.9578
4
SG
3482.7101
52.4953
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE