WebMO Job Summary
395625: H4N2 hydrazine conformer lone pairs at 60 C2, 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
H
4
N
2
Symmetry
C2
Basis
6-311+G(2d,p)
RB3LYP Energy
-111.912826277 Hartree
ZPE
0.053255 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-111.856302 Hartree
Enthalpy
-111.855358 Hartree
Free Energy
-111.881524 Hartree
C
v
9.007 cal/mol-K
Entropy
55.072 cal/mol-K
Dipole Moment
2.0083 Debye
Server
class (397198)
CPU time
367.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-111.906636377
1
-111.910739794
2
-111.912453871
3
-111.912816189
4
-111.912825128
5
-111.912826277
6
-111.912826277
7
-111.912826277
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
144.82095
4.83070691525
b
24.21661
0.80777916034
c
24.21569
0.80774847244
Partial Charges
Atom
Symbol
Charge
1
N
-0.439954
2
N
-0.439954
3
H
0.234036
4
H
0.205918
5
H
0.234036
6
H
0.205918
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
440.3769
37.1987
2
A
807.7850
74.5648
3
B
986.3546
145.8379
4
A
1110.8390
16.3108
5
B
1298.7846
5.1317
6
A
1326.5371
3.3388
7
B
1677.1586
17.7398
8
A
1690.5385
14.1607
9
B
3455.9461
11.4477
10
A
3464.4810
2.3825
11
A
3555.8944
2.9159
12
B
3561.4964
4.3685
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492