WebMO Job Summary
385426: CH2O formaldehyde, 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
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-114.544267478 Hartree
ZPE
0.026475 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-114.514924 Hartree
Enthalpy
-114.513980 Hartree
Free Energy
-114.538794 Hartree
C
v
6.430 cal/mol-K
Entropy
52.224 cal/mol-K
Dipole Moment
2.4336 Debye
Server
class (387009)
CPU time
123.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-114.536970675
1
-114.543836810
2
-114.544242567
3
-114.544267478
4
-114.544267478
5
-114.544267478
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
283.38588
9.45273546541
b
39.14352
1.30568728317
c
34.39290
1.14722365697
Partial Charges
Atom
Symbol
Charge
1
C
0.118455
2
O
-0.309160
3
H
0.095353
4
H
0.095353
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B1
1194.4162
5.6292
2
B2
1262.2484
10.9352
3
A1
1529.1003
10.8757
4
A1
1812.2332
117.9602
5
A1
2882.1751
71.1110
6
B2
2940.9288
117.2453
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS