WebMO Job Summary
385419: CHN hydrogen cyanide, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CHN
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-93.4562595723 Hartree
ZPE
0.016238 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-93.437471 Hartree
Enthalpy
-93.436527 Hartree
Free Energy
-93.459384 Hartree
C
v
6.454 cal/mol-K
Entropy
48.106 cal/mol-K
Dipole Moment
3.0599 Debye
Server
class (387002)
CPU time
98.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-93.4526932505
1
-93.4562592730
2
-93.4562595723
3
-93.4562595723
4
-93.4562595723
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
44.9474648
1.49928604275
c
44.9474648
1.49928604275
Partial Charges
Atom
Symbol
Charge
1
C
0.016625
2
N
-0.193917
3
H
0.177293
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
PI
748.1572
40.0534
2
PI
748.1572
40.0534
3
SG
2193.3322
1.6764
4
SG
3438.0461
68.3867
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965)