WebMO Job Summary
199: H3 linear, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
H
3
(1-)
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-1.66407635369 Hartree
ZPE
0.010561 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1.651142 Hartree
Enthalpy
-1.650198 Hartree
Free Energy
-1.667631 Hartree
C
v
5.164 cal/mol-K
Entropy
36.692 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (308)
CPU time
1.7 sec
Geometry Sequence Energies
Step
Energy
0
-1.66394384188
1
-1.66406732474
2
-1.66407635369
3
-1.66407635369
4
-1.66407635369
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
206.5964089
6.89131442059
c
206.5964089
6.89131442059
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SGU
-463.4275
4801.6245
2
PIU
1500.9040
195.4254
3
PIU
1500.9040
195.4254
4
SGG
1634.0985
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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