WebMO Job Summary
634728: CH3O2N TS1-1 carbamic acid (1) Cs N-atom inversion, 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
-245.232857584 Hartree
ZPE
0.050546 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.178482 Hartree
Enthalpy
-245.177538 Hartree
Free Energy
-245.208291 Hartree
C
v
12.457 cal/mol-K
Entropy
64.725 cal/mol-K
Dipole Moment
2.5508 Debye
Server
default (4203546)
CPU time
175.1 sec
Geometry Sequence Energies
Step
Energy
0
-245.232857584
1
-245.232857584
2
-245.232857584
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.59663
0.38682193933
b
10.84555
0.36176860727
c
5.60426
0.18693799162
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-166.2085
215.7256
2
A"
471.3252
71.6106
3
A'
490.9379
7.2148
4
A"
582.3127
57.9214
5
A'
584.9352
30.4752
6
A"
782.5741
23.5926
7
A'
946.5358
52.8375
8
A'
1076.5844
50.9065
9
A'
1230.7786
209.1114
10
A'
1420.4645
138.1804
11
A'
1616.5233
110.2395
12
A'
1810.0425
592.5765
13
A'
3620.1854
58.5481
14
A'
3753.0426
74.5721
15
A'
3800.7078
95.4722
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KINETICS FACT --------- = ------- MECHANISM FICTION