WebMO Job Summary
353828: CH3ON formamide B3LYP, 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
-169.888843007 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 (363347)
CPU time
26.7 sec
Geometry Sequence Energies
Step
Energy
0
-169.859083334
1
-169.886787991
2
-169.888791712
3
-169.888839009
4
-169.888843007
5
-169.888843007
6
-169.888843007
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
73.34017
2.44636474477
b
11.27895
0.37622527515
c
9.77557
0.32607791621
Partial Charges
Atom
Symbol
Charge
1
N
-0.698241
2
C
0.362913
3
O
-0.447626
4
H
0.102626
5
H
0.343825
6
H
0.336503
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
82.0882
265.5669
2
A'
564.6226
11.4869
3
A"
652.6374
19.7947
4
A"
1045.5524
0.0628
5
A'
1060.7504
2.9459
6
A'
1281.4465
96.6762
7
A'
1437.2463
4.9922
8
A'
1639.1341
65.4168
9
A'
1839.6115
356.1210
10
A'
2961.8837
114.0205
11
A'
3585.5809
29.5666
12
A'
3717.3492
33.5949
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD