WebMO Job Summary

324163: Butanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H10O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -233.661726719 Hartree
ZPE 0.137852 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -233.517095 Hartree
Enthalpy -233.516151 Hartree
Free Energy -233.553906 Hartree
Cv 23.011 cal/mol-K
Entropy 79.464 cal/mol-K
Dipole Moment 1.7176 Debye
Server batch (331916)
CPU time 230.4 sec

Geometry Sequence Energies

Step Energy  
0 -233.649891953  
1 -233.660805490  
2 -233.661648610  
3 -233.661724632  
4 -233.661726433  
5 -233.661726719  
6 -233.661726719  
7 -233.661726719  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 18.57160 0.61948189504
b 1.94180 0.06477147601
c 1.84602 0.06157659910

Partial Charges

Atom Symbol Charge
1 C -0.025981  
2 C -0.270554  
3 C -0.254575  
4 C -0.440094  
5 H 0.143906  
6 H 0.141997  
7 H 0.144844  
8 H 0.135593  
9 H 0.132301  
10 H 0.118160  
11 H 0.144744  
12 O -0.615634  
13 H 0.384729  
14 H 0.144501  
15 H 0.116065  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 111.8697 2.9619
2 A 125.7076 2.4645
3 A 181.2673 0.9374
4 A 249.8886 0.0991
5 A 321.6293 124.7530
6 A 389.6272 0.6734
7 A 445.4561 14.9797
8 A 751.6145 3.6767
9 A 813.1140 1.2464
10 A 914.8997 2.4512
11 A 957.5614 6.2171
12 A 1006.6878 17.3805
13 A 1065.2795 3.3601
14 A 1084.6718 103.2456
15 A 1116.8770 13.8361
16 A 1155.0385 2.4101
17 A 1248.4600 4.3761
18 A 1299.5160 1.1150
19 A 1330.4859 8.5195
20 A 1342.6564 0.4740
21 A 1393.9250 5.2501
22 A 1420.4976 8.6290
23 A 1439.7030 17.7363
24 A 1444.9486 30.8770
25 A 1517.7713 0.1514
26 A 1523.7389 0.6382
27 A 1529.6407 6.1078
28 A 1537.0297 2.6662
29 A 1548.2148 0.7456
30 A 2983.6638 62.2685
31 A 3008.8933 19.9694
32 A 3027.6092 39.5367
33 A 3043.4090 29.9423
34 A 3051.9265 11.4370
35 A 3070.8400 27.2071
36 A 3094.8592 45.0453
37 A 3109.1538 74.7691
38 A 3113.4526 42.2965
39 A 3738.6341 8.1593
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS