WebMO Job Summary
200415: Formamide, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
3
NO
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-168.927956066 Hartree
MP2 Energy
-169.39447335806 Hartree
ZPE
0.046117 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-169.344557 Hartree
Enthalpy
-169.343613 Hartree
Free Energy
-169.373006 Hartree
C
v
10.766 cal/mol-K
Entropy
61.863 cal/mol-K
Dipole Moment
4.2369 Debye
Server
batch (202804)
CPU time
33.6 sec
Geometry Sequence Energies
Step
Energy
0
-168.925322446
1
-168.927766753
2
-168.927730121
3
-168.927864408
4
-168.927849455
5
-168.927892649
6
-168.927945143
7
-168.927951459
8
-168.927956066
9
-168.927956066
10
-168.927956066
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
72.59418
2.42148119684
b
11.23754
0.37484398624
c
9.74066
0.32491344395
Partial Charges
Atom
Symbol
Charge
1
C
0.512828
2
N
-0.883265
3
H
0.389212
4
H
0.400051
5
O
-0.572539
6
H
0.153713
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
191.2355
305.2233
2
A
566.3497
11.1356
3
A
648.2879
29.1232
4
A
1052.6243
0.7614
5
A
1079.9353
4.1937
6
A
1308.8334
99.3118
7
A
1455.6363
4.1245
8
A
1655.3779
64.0850
9
A
1837.4255
323.5335
10
A
3048.9769
99.6404
11
A
3628.9221
53.2514
12
A
3769.3964
52.3846
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK