WebMO Job Summary
202: H3, Optimize + Vib Freq - Gaussian
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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
D3H
Basis
6-31G(d)
RB3LYP Energy
-1.32835742144 Hartree
ZPE
0.020664 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1.304861 Hartree
Enthalpy
-1.303917 Hartree
Free Energy
-1.320598 Hartree
C
v
5.963 cal/mol-K
Entropy
35.109 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (427)
CPU time
1.7 sec
Geometry Sequence Energies
Step
Energy
0
-1.32812444373
1
-1.32832503591
2
-1.32835742144
3
-1.32835742144
4
-1.32835742144
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1339.32924
44.67521461130
b
1339.32924
44.67521461130
c
669.66462
22.33760730565
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
2728.3253
263.3955
2
E'
2728.3253
263.3954
3
A1'
3613.7308
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL