WebMO Job Summary
353826: CH3ON formamide MP2, 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
-168.92795627 Hartree
MP2 Energy
-169.39447335779 Hartree
ZPE
0.046118 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-169.344557 Hartree
Enthalpy
-169.343613 Hartree
Free Energy
-169.373005 Hartree
C
v
10.766 cal/mol-K
Entropy
61.860 cal/mol-K
Dipole Moment
4.2368 Debye
Server
batch (363345)
CPU time
74.5 sec
Geometry Sequence Energies
Step
Energy
0
-168.928098163
1
-168.927571494
2
-168.926485152
3
-168.927893072
4
-168.927923388
5
-168.927931440
6
-168.927952165
7
-168.927959090
8
-168.927956270
9
-168.927956270
10
-168.927956270
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
72.59529
2.42151822245
b
11.23739
0.37483898277
c
9.74058
0.32491077544
Partial Charges
Atom
Symbol
Charge
1
C
0.512831
2
O
-0.572525
3
N
-0.883268
4
H
0.400045
5
H
0.389209
6
H
0.153708
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
191.5680
305.2310
2
A
566.3477
11.1343
3
A
648.2791
29.1291
4
A
1052.6326
0.7615
5
A
1079.9352
4.1976
6
A
1308.8076
99.3236
7
A
1455.6531
4.1232
8
A
1655.3986
64.0860
9
A
1837.4590
323.5206
10
A
3048.9229
99.6489
11
A
3628.8933
53.2467
12
A
3769.3476
52.3757
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521