WebMO Job Summary
485846: CH5N, 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
CH
5
N
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-95.8532055307 Hartree
ZPE
0.064428 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-95.785397 Hartree
Enthalpy
-95.784453 Hartree
Free Energy
-95.811670 Hartree
C
v
9.374 cal/mol-K
Entropy
57.284 cal/mol-K
Dipole Moment
1.4711 Debye
Server
batch (498877)
CPU time
49.5 sec
Geometry Sequence Energies
Step
Energy
0
-95.8461343472
1
-95.8528262009
2
-95.8531546235
3
-95.8532045933
4
-95.8532055307
5
-95.8532055307
6
-95.8532055307
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
102.70442
3.42585069302
b
22.71245
0.75760578340
c
21.85547
0.72902000757
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
332.5081
44.9255
2
A'
877.4768
169.4692
3
A"
988.0702
0.0009
4
A'
1070.1158
6.9968
5
A'
1192.9028
8.1411
6
A"
1371.5279
0.1164
7
A'
1485.5050
3.2261
8
A'
1528.2369
8.2543
9
A"
1547.0230
1.9466
10
A'
1703.9869
21.1142
11
A'
2970.8131
102.9166
12
A'
3078.7012
42.0936
13
A"
3118.4955
36.5099
14
A'
3466.1037
2.4608
15
A"
3549.3121
0.8675
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN