WebMO Job Summary

262218: C4H11OB BH3/THF (half-chair), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C4H11BO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -259.176892383 Hartree
ZPE 0.149130 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -259.020794 Hartree
Enthalpy -259.019850 Hartree
Free Energy -259.058628 Hartree
Cv 25.293 cal/mol-K
Entropy 81.616 cal/mol-K
Dipole Moment 5.6563 Debye
Server class (263163)
CPU time 3775.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -259.151866328  
1 -259.172628162  
2 -259.175800435  
3 -259.176487935  
4 -259.176786696  
5 -259.176837388  
6 -259.176863929  
7 -259.176872120  
8 -259.176883118  
9 -259.176888952  
10 -259.176891929  
11 -259.176892383  
12 -259.176892383  
13 -259.176892383  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.44357 0.21493435969
b 3.03137 0.10111561913
c 2.28504 0.07622073001

Partial Charges

Atom Symbol Charge
1 C -0.219127  
2 C -0.249699  
3 C -0.006568  
4 O -0.387026  
5 C -0.008203  
6 H 0.151626  
7 H 0.128727  
8 B 0.079505  
9 H -0.084475  
10 H -0.086816  
11 H -0.080001  
12 H 0.143381  
13 H 0.145827  
14 H 0.121008  
15 H 0.116611  
16 H 0.122056  
17 H 0.113173  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 45.7489 5.0658
2 A 177.8544 1.1801
3 A 199.7302 2.5508
4 A 267.0518 8.8056
5 A 274.9447 2.2047
6 A 429.5841 20.2024
7 A 589.9767 1.0045
8 A 728.1321 24.1947
9 A 832.6036 9.0619
10 A 857.3575 8.6799
11 A 870.5304 147.7834
12 A 896.6422 1.6924
13 A 920.0971 7.5212
14 A 931.4777 15.3706
15 A 952.4931 7.7081
16 A 986.8287 0.7573
17 A 1052.2853 18.9347
18 A 1073.7951 83.2955
19 A 1162.7940 5.9943
20 A 1186.9611 8.2320
21 A 1190.1526 7.2244
22 A 1198.2427 113.4171
23 A 1203.8220 8.7942
24 A 1220.5930 5.2536
25 A 1248.6023 1.7353
26 A 1274.6146 6.6923
27 A 1333.4940 0.2260
28 A 1347.6992 1.4642
29 A 1377.3795 5.0532
30 A 1397.5556 0.6120
31 A 1493.9242 4.6291
32 A 1503.8947 5.8607
33 A 1518.1271 1.7162
34 A 1531.5097 1.9146
35 A 2437.5864 100.6188
36 A 2501.2179 202.6881
37 A 2531.1990 201.9580
38 A 3044.5020 17.8529
39 A 3053.5886 15.9326
40 A 3057.8941 19.1193
41 A 3079.1712 19.1193
42 A 3098.9459 10.4515
43 A 3108.3403 18.2128
44 A 3132.8844 12.7988
45 A 3138.8781 11.8545
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM."