WebMO Job Summary
634761: CH3ON formamide, Ultra_Anharm - Gaussian
Raw Output
Save Notes
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
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-169.957728563 Hartree
ZPE
0.045074 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-169.908819 Hartree
Enthalpy
-169.907875 Hartree
Free Energy
-169.937334 Hartree
C
v
10.893 cal/mol-K
Entropy
62.002 cal/mol-K
Dipole Moment
4.0217 Debye
Server
default (4203578)
CPU time
220.2 sec
Geometry Sequence Energies
Step
Energy
0
-169.927123559
1
-169.939772079
2
-169.955444449
3
-169.957689113
4
-169.957724984
5
-169.957728419
6
-169.957728557
7
-169.957728563
8
-169.957728563
9
-169.957728563
10
-169.957728563
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
73.56371
2.45382123656
b
11.37390
0.37939246624
c
9.85083
0.32858831959
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
177.5906
214.0762
2
A'
568.7414
10.2826
3
A"
635.0832
13.7445
4
A"
1037.2293
2.9637
5
A'
1053.3616
5.9849
6
A'
1263.9127
114.4374
7
A'
1416.2033
6.3224
8
A'
1618.3542
62.1602
9
A'
1783.2810
445.2200
10
A'
2943.1116
93.8612
11
A'
3575.7449
35.3668
12
A'
3712.7495
45.5937
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM