WebMO Job Summary
199717: H4B(-1) borohydride, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
BH
4
(1-)
Symmetry
TD
Basis
6-311+G(2d,p)
RB3LYP Energy
-27.2765505975 Hartree
ZPE
0.033283 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-27.240319 Hartree
Enthalpy
-27.239375 Hartree
Free Energy
-27.260867 Hartree
C
v
7.290 cal/mol-K
Entropy
45.235 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (200767)
CPU time
14.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-27.2534289352
1
-27.2744947447
2
-27.2765505975
3
-27.2765505975
4
-27.2765505975
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
122.86679
4.09839496363
b
122.86679
4.09839496363
c
122.86679
4.09839496363
Partial Charges
Atom
Symbol
Charge
1
B
-0.207606
2
H
-0.198098
3
H
-0.198098
4
H
-0.198098
5
H
-0.198098
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
T2
1080.6108
40.9605
2
T2
1080.6108
40.9605
3
T2
1080.6108
40.9605
4
E
1193.1448
0.0000
5
E
1193.1448
0.0000
6
T2
2236.4362
572.7699
7
T2
2236.4362
572.7699
8
T2
2236.4362
572.7699
9
A1
2272.1694
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Everything starts as somebody's daydream. -- Larry Niven