WebMO Job Summary
395627: H4N2 hydrazine conformer lone pairs at 0 TS C2v, Transition State Optimization - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method
B3LYP
Stoichiometry
H
4
N
2
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-111.898615942 Hartree
ZPE
0.052162 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-111.843484 Hartree
Enthalpy
-111.842540 Hartree
Free Energy
-111.868329 Hartree
C
v
7.462 cal/mol-K
Entropy
54.279 cal/mol-K
Dipole Moment
3.1139 Debye
Server
class (397200)
CPU time
441.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-111.897925852
1
-111.898317261
2
-111.898571942
3
-111.898590161
4
-111.898598691
5
-111.898607034
6
-111.898611347
7
-111.898613908
8
-111.898615226
9
-111.898615942
10
-111.898615942
11
-111.898615942
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
139.64543
4.65807015065
b
24.25161
0.80894663467
c
22.49914
0.75049052768
Partial Charges
Atom
Symbol
Charge
1
N
-0.423034
2
N
-0.423034
3
H
0.211517
4
H
0.211517
5
H
0.211517
6
H
0.211517
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A2
-507.2835
0.0000
2
A1
919.9693
37.0394
3
B2
1039.4560
50.0655
4
A1
1115.8858
89.2773
5
B1
1144.6727
0.6539
6
A2
1439.1805
0.0000
7
B2
1638.6147
9.3092
8
A1
1664.3956
44.4564
9
B2
3426.3516
7.3003
10
A1
3452.1439
7.2235
11
A2
3510.1929
0.0000
12
B1
3545.6805
2.1493
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS