WebMO Job Summary
385407: CH2O2 s-trans formic acid, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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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
-189.825034571 Hartree
ZPE
0.033313 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-189.788478 Hartree
Enthalpy
-189.787534 Hartree
Free Energy
-189.815802 Hartree
C
v
8.959 cal/mol-K
Entropy
59.495 cal/mol-K
Dipole Moment
4.0078 Debye
Server
class (386990)
CPU time
177.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-189.823970978
1
-189.825012777
2
-189.825033737
3
-189.825034571
4
-189.825034571
5
-189.825034571
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
87.22691
2.90957653111
b
11.69140
0.38998312626
c
10.30957
0.34389023889
Partial Charges
Atom
Symbol
Charge
1
C
0.324915
2
O
-0.301072
3
H
0.263765
4
O
-0.382233
5
H
0.094624
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
529.8644
89.9426
2
A'
659.7224
9.7290
3
A"
1029.7033
0.0058
4
A'
1102.9073
64.2093
5
A'
1275.5118
311.0112
6
A'
1414.5320
0.4565
7
A'
1855.9266
312.5763
8
A'
2961.5859
75.9637
9
A'
3793.1395
59.2016
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS)