WebMO Job Summary
255018: CH2O2, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
2
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-189.755457746 Hartree
ZPE
0.033934 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-189.718367 Hartree
Enthalpy
-189.717423 Hartree
Free Energy
-189.745606 Hartree
C
v
8.570 cal/mol-K
Entropy
59.316 cal/mol-K
Dipole Moment
1.4298 Debye
Server
batch (260367)
CPU time
139.1 sec
Geometry Sequence Energies
Step
Energy
0
-189.610266305
1
-189.667165342
2
-189.740719288
3
-189.752422724
4
-189.754173268
5
-189.755367133
6
-189.755451408
7
-189.755457746
8
-189.755457746
9
-189.755457746
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
77.54338
2.58656873883
b
11.97499
0.39944267044
c
10.37308
0.34600870446
Partial Charges
Atom
Symbol
Charge
1
C
0.366350
2
O
-0.404282
3
O
-0.519053
4
H
0.409362
5
H
0.147624
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
626.2160
49.5309
2
A"
708.1661
153.6715
3
A"
1054.4404
0.9209
4
A'
1147.2127
238.0457
5
A'
1325.8468
9.1216
6
A'
1423.2484
4.3417
7
A'
1855.7862
315.4377
8
A'
3087.5131
53.9485
9
A'
3666.8314
40.4174
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT