WebMO Job Summary
385489: CH2O2 formaldehyde-O-oxide, 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
-189.649185596 Hartree
ZPE
0.031099 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-189.614807 Hartree
Enthalpy
-189.613863 Hartree
Free Energy
-189.642163 Hartree
C
v
9.281 cal/mol-K
Entropy
59.563 cal/mol-K
Dipole Moment
4.3937 Debye
Server
class (387072)
CPU time
222 sec
Geometry Sequence Energies
Step
Energy (au)
0
-189.641806568
1
-189.647967452
2
-189.649024054
3
-189.649176591
4
-189.649185596
5
-189.649185596
6
-189.649185596
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
80.81007
2.69553378824
b
12.39845
0.41356777561
c
10.74923
0.35855571790
Partial Charges
Atom
Symbol
Charge
1
C
0.021296
2
O
0.107656
3
O
-0.431077
4
H
0.154791
5
H
0.147335
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
530.3950
0.0534
2
A"
673.3423
4.4057
3
A'
922.5066
106.0505
4
A"
946.2821
35.0423
5
A'
1245.5937
18.7070
6
A'
1404.0276
16.8025
7
A'
1545.0296
29.1318
8
A'
3116.0108
3.3911
9
A'
3267.8977
0.5513
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905