WebMO Job Summary
378591: H2NNH2 (C2h), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N PBE1PBE/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
H
4
N
2
Symmetry
C2H
Basis
6-31G(d)
RPBE1PBE Energy
-111.722508989 Hartree
ZPE
0.053969 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-111.665000 Hartree
Enthalpy
-111.664055 Hartree
Free Energy
-111.690930 Hartree
C
v
9.026 cal/mol-K
Entropy
56.563 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (389428)
CPU time
11.3 sec
Geometry Sequence Energies
Step
Energy
0
-111.722387718
1
-111.722486100
2
-111.722507417
3
-111.722508989
4
-111.722508989
5
-111.722508989
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
137.71955
4.59382970868
b
24.80599
0.82743876098
c
23.18784
0.77346308692
Partial Charges
Atom
Symbol
Charge
1
N
-0.652386
2
N
-0.652386
3
H
0.326193
4
H
0.326193
5
H
0.326193
6
H
0.326193
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
AU
171.9257
143.6983
2
AG
1004.5073
0.0000
3
BU
1097.3991
198.7642
4
AU
1140.9048
1.0100
5
AG
1297.2656
0.0000
6
BG
1527.7523
0.0000
7
BU
1687.4708
53.0232
8
AG
1747.4978
0.0000
9
AG
3447.6594
0.0000
10
BU
3467.7027
3.1002
11
BG
3538.5081
0.0000
12
AU
3560.8609
0.7396
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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