WebMO Job Summary
635193: CH3O2N CH3O2N anti-Crigee intermediate (10) Cs, Ultra_Anharm - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Connectivity int=ultrafine FREQ
Stoichiometry
CH
3
NO
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.050595118 Hartree
ZPE
0.048136 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-244.997531 Hartree
Enthalpy
-244.996587 Hartree
Free Energy
-245.029272 Hartree
C
v
15.231 cal/mol-K
Entropy
68.791 cal/mol-K
Dipole Moment
7.8622 Debye
Server
default (4204256)
CPU time
203.6 sec
Geometry Sequence Energies
Step
Energy
0
-245.050595118
1
-245.050595118
2
-245.050595118
3
-245.050595118
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
57.42699
1.91555819593
b
4.61139
0.15381941330
c
4.26862
0.14238583680
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
147.6558
143.5716
2
A"
232.3690
71.9008
3
A'
315.0695
6.7841
4
A'
559.1138
4.5295
5
A"
562.0381
20.4911
6
A'
795.9839
38.2031
7
A"
1007.1382
9.7077
8
A'
1070.1033
21.4904
9
A'
1290.8289
60.7868
10
A'
1368.3398
30.1326
11
A'
1607.2268
17.1807
12
A'
1681.7226
346.7662
13
A'
3172.0988
0.2679
14
A'
3593.5274
126.9294
15
A'
3725.8652
97.7464
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY