WebMO Job Summary
395620: H2N2 diazine, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
H
2
N
2
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-110.647323692 Hartree
ZPE
0.026654 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-110.617786 Hartree
Enthalpy
-110.616842 Hartree
Free Energy
-110.641591 Hartree
C
v
6.555 cal/mol-K
Entropy
52.090 cal/mol-K
Dipole Moment
3.5881 Debye
Server
class (397193)
CPU time
250.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-110.640187417
1
-110.646789655
2
-110.647278136
3
-110.647322870
4
-110.647323692
5
-110.647323692
6
-110.647323692
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
332.90749
11.10459856865
b
39.11667
1.30479166357
c
35.00373
1.16759875260
Partial Charges
Atom
Symbol
Charge
1
N
-0.050748
2
N
-0.347289
3
H
0.199019
4
H
0.199019
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B1
1002.9161
108.7739
2
B2
1330.3574
9.4730
3
A1
1597.2884
29.8515
4
A1
1736.4074
3.6607
5
B2
2997.7744
105.9410
6
A1
3034.9320
122.0488
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE')