WebMO Job Summary
110083: CH3ON formamide opt, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
3
NO
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-169.888843008 Hartree
ZPE
0.045262 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-169.839582 Hartree
Enthalpy
-169.838638 Hartree
Free Energy
-169.868800 Hartree
C
v
10.917 cal/mol-K
Entropy
63.480 cal/mol-K
Dipole Moment
3.8303 Debye
Server
batch (112148)
CPU time
99.7 sec
Geometry Sequence Energies
Step
Energy
0
-169.859081804
1
-169.886788120
2
-169.888791799
3
-169.888839015
4
-169.888843008
5
-169.888843008
6
-169.888843008
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
73.34035
2.44637074893
b
11.27895
0.37622527515
c
9.77558
0.32607824977
Partial Charges
Atom
Symbol
Charge
1
C
0.362913
2
N
-0.698241
3
H
0.336503
4
H
0.343825
5
O
-0.447626
6
H
0.102625
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
82.0793
265.5665
2
A'
564.6216
11.4868
3
A"
652.6355
19.7950
4
A"
1045.5530
0.0628
5
A'
1060.7509
2.9456
6
A'
1281.4487
96.6754
7
A'
1437.2476
4.9923
8
A'
1639.1346
65.4170
9
A'
1839.6141
356.1226
10
A'
2961.8814
114.0214
11
A'
3585.5845
29.5666
12
A'
3717.3526
33.5948
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck