WebMO Job Summary
509744: C3H9B isopropylborane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
9
B
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-144.568962723 Hartree
ZPE
0.114178 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-144.448617 Hartree
Enthalpy
-144.447672 Hartree
Free Energy
-144.482894 Hartree
C
v
20.980 cal/mol-K
Entropy
74.129 cal/mol-K
Dipole Moment
0.7098 Debye
Server
batch (522784)
CPU time
974.1 sec
Geometry Sequence Energies
Step
Energy
0
-144.559399850
1
-144.568288685
2
-144.567937858
3
-144.568360356
4
-144.568816677
5
-144.568856402
6
-144.568931501
7
-144.568948927
8
-144.568959516
9
-144.568961736
10
-144.568962723
11
-144.568962723
12
-144.568962723
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.58795
0.28646317714
b
7.38850
0.24645383174
c
4.65797
0.15537315485
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
168.9659
0.6723
2
A
204.0432
0.1954
3
A
221.8351
0.3784
4
A
247.9858
0.4558
5
A
338.7715
0.2401
6
A
385.5288
0.1308
7
A
776.2502
1.3063
8
A
849.6176
9.4590
9
A
890.3039
22.8973
10
A
944.0140
3.3152
11
A
979.3304
7.9274
12
A
1000.6926
21.0606
13
A
1108.4227
24.8869
14
A
1123.7876
12.7696
15
A
1195.6308
0.8320
16
A
1249.6025
30.8959
17
A
1311.9781
17.2026
18
A
1374.4442
3.3940
19
A
1421.8396
0.3494
20
A
1446.7028
1.2622
21
A
1518.6111
0.5134
22
A
1523.6293
3.7959
23
A
1535.7118
6.1022
24
A
1539.7306
10.3794
25
A
2595.9989
112.7550
26
A
2667.4148
141.7868
27
A
3022.6912
21.6051
28
A
3032.2361
34.8979
29
A
3035.8607
23.4518
30
A
3092.9338
26.4907
31
A
3098.0261
31.0362
32
A
3105.6416
41.0319
33
A
3110.0447
35.2365
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE.