WebMO Job Summary
385428: HN3 hydrazoic acid, 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
HN
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-164.841279023 Hartree
ZPE
0.021319 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-164.816748 Hartree
Enthalpy
-164.815804 Hartree
Free Energy
-164.842934 Hartree
C
v
8.503 cal/mol-K
Entropy
57.100 cal/mol-K
Dipole Moment
1.8708 Debye
Server
class (387011)
CPU time
218.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-164.791032484
1
-164.824178961
2
-164.827296850
3
-164.840905017
4
-164.840601147
5
-164.841275536
6
-164.841279023
7
-164.841279023
8
-164.841279023
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
616.44629
20.56243489621
b
12.13964
0.40493480326
c
11.90519
0.39711439305
Partial Charges
Atom
Symbol
Charge
1
N
-0.684122
2
N
0.540743
3
N
-0.100833
4
H
0.244212
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
542.6464
15.1709
2
A"
608.9484
0.5034
3
A'
1180.4077
217.7215
4
A'
1295.5372
6.9624
5
A'
2245.7351
396.6718
6
A'
3484.8587
50.0707
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD