WebMO Job Summary
385401: CH2O2 s-cis formic acid, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CH
2
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-189.831900399 Hartree
ZPE
0.033646 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-189.795083 Hartree
Enthalpy
-189.794139 Hartree
Free Energy
-189.822334 Hartree
C
v
8.667 cal/mol-K
Entropy
59.342 cal/mol-K
Dipole Moment
1.5238 Debye
Server
class (386984)
CPU time
226.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-189.792897810
1
-189.826025454
2
-189.831684564
3
-189.831869983
4
-189.831900399
5
-189.831900399
6
-189.831900399
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
77.80347
2.59524440738
b
12.05866
0.40223360122
c
10.44050
0.34825759359
Partial Charges
Atom
Symbol
Charge
1
C
0.352981
2
O
-0.340942
3
H
0.289368
4
O
-0.413339
5
H
0.111932
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
629.8108
41.8887
2
A"
678.3421
147.5869
3
A"
1049.5207
2.3318
4
A'
1121.8689
270.8487
5
A'
1303.7748
7.2740
6
A'
1400.0862
2.4719
7
A'
1808.5164
384.5113
8
A'
3050.5809
38.9618
9
A'
3726.2556
63.9199
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG