WebMO Job Summary
379272: CHN hydrogen isocyanide, Optimize + Vib Freq - Gaussian
Raw Output
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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
-93.3961139611 Hartree
ZPE
0.015642 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-93.377611 Hartree
Enthalpy
-93.376667 Hartree
Free Energy
-93.399994 Hartree
C
v
7.625 cal/mol-K
Entropy
49.098 cal/mol-K
Dipole Moment
2.9343 Debye
Server
batch (390456)
CPU time
64.4 sec
Geometry Sequence Energies
Step
Energy
0
-93.3913824884
1
-93.3960827166
2
-93.3961139611
3
-93.3961139611
4
-93.3961139611
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
44.8835322
1.49715348076
c
44.8835322
1.49715348076
Partial Charges
Atom
Symbol
Charge
1
N
-0.420079
2
C
0.056156
3
H
0.363923
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
466.3483
156.0432
2
PI
466.3483
156.0432
3
SG
2111.7266
53.7378
4
SG
3821.6100
201.0879
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KINETICS FACT --------- = ------- MECHANISM FICTION