WebMO Job Summary

509742: C3H9B propylborane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C3H9B
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -144.571941637 Hartree
ZPE 0.113779 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -144.451946 Hartree
Enthalpy -144.451002 Hartree
Free Energy -144.486834 Hartree
Cv 20.665 cal/mol-K
Entropy 75.415 cal/mol-K
Dipole Moment 0.6328 Debye
Server batch (522782)
CPU time 2013.8 sec

Geometry Sequence Energies

Step Energy  
0 -144.561633611  
1 -144.569689970  
2 -144.568534620  
3 -144.570009356  
4 -144.570036586  
5 -144.570040620  
6 -144.570051456  
7 -144.570081844  
8 -144.570027600  
9 -144.570164389  
10 -144.570105939  
11 -144.567477557  
12 -144.567384705  
13 -144.570190118  
14 -144.570861762  
15 -144.559986903  
16 -144.571538665  
17 -144.571377327  
18 -144.571595872  
19 -144.571863568  
20 -144.571858080  
21 -144.571760169  
22 -144.571915665  
23 -144.571927930  
24 -144.571933036  
25 -144.571939098  
26 -144.571941452  
27 -144.571941618  
28 -144.571941637  
29 -144.571941637  
30 -144.571941637  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 25.08223 0.83665313555
b 3.70260 0.12350544189
c 3.43493 0.11457693175

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 70.9074 0.1644
2 A 155.3455 1.5830
3 A 237.4400 0.6938
4 A 250.7139 0.0867
5 A 405.5233 0.2141
6 A 533.9443 0.3876
7 A 759.4466 4.0767
8 A 777.4572 6.0320
9 A 926.5697 2.1608
10 A 947.5275 5.6352
11 A 985.5671 16.6009
12 A 1053.6223 2.3969
13 A 1115.6186 45.6042
14 A 1135.9917 6.8486
15 A 1243.3238 13.8089
16 A 1255.8228 15.6180
17 A 1313.2370 24.5884
18 A 1341.7376 1.4337
19 A 1396.1149 32.9063
20 A 1440.5571 2.2292
21 A 1447.5135 7.7893
22 A 1518.4987 0.5298
23 A 1528.8542 6.2090
24 A 1536.2762 2.8391
25 A 2598.8767 120.9731
26 A 2668.6885 148.3396
27 A 2936.9661 22.5483
28 A 3013.9832 12.7900
29 A 3033.9634 24.7682
30 A 3037.8397 37.2979
31 A 3064.0461 17.7352
32 A 3102.6189 62.4342
33 A 3108.4515 45.0953
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO