WebMO Job Summary

200930: Butane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H10
Symmetry C2H
Basis 6-31G(d)
RB3LYP Energy -158.458046479 Hartree
ZPE 0.132804 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -158.319476 Hartree
Enthalpy -158.318532 Hartree
Free Energy -158.352607 Hartree
Cv 19.501 cal/mol-K
Entropy 71.716 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (203319)
CPU time 49.9 sec

Geometry Sequence Energies

Step Energy  
0 -158.455261959  
1 -158.457764618  
2 -158.458040403  
3 -158.458046479  
4 -158.458046479  
5 -158.458046479  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 23.40520 0.78071343609
b 3.59837 0.12002870332
c 3.38015 0.11274966764

Partial Charges

Atom Symbol Charge
1 C -0.441268  
2 C -0.239889  
3 C -0.239889  
4 C -0.441268  
5 H 0.141107  
6 H 0.140850  
7 H 0.140850  
8 H 0.129175  
9 H 0.129175  
10 H 0.129175  
11 H 0.129175  
12 H 0.141107  
13 H 0.140850  
14 H 0.140850  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 AU 118.8344 0.0060
2 AU 226.9618 0.0015
3 BU 256.8126 0.0571
4 BG 265.2854 0.0000
5 AG 423.2961 0.0000
6 AU 742.9567 3.6286
7 BG 818.7558 0.0000
8 AG 847.4635 0.0000
9 AU 971.8561 1.1632
10 BU 988.3775 5.5716
11 BU 1026.8231 0.4298
12 AG 1073.8196 0.0000
13 AG 1180.6684 0.0000
14 BG 1225.2092 0.0000
15 AU 1304.8852 0.1030
16 BU 1337.9670 6.2786
17 BG 1345.7577 0.0000
18 AG 1416.1969 0.0000
19 AG 1438.6504 0.0000
20 BU 1441.1192 2.6386
21 AG 1516.3599 0.0000
22 BU 1521.4953 1.5691
23 BG 1529.6487 0.0000
24 AU 1530.6035 11.5643
25 AG 1536.2264 0.0000
26 BU 1543.1007 4.5629
27 AG 3019.5629 0.0000
28 BU 3027.2099 49.5425
29 BU 3040.6850 79.2874
30 AG 3041.3213 0.0000
31 BG 3041.6715 0.0000
32 AU 3063.7048 27.3896
33 BG 3103.1249 0.0000
34 AU 3107.2873 123.0812
35 AG 3109.8953 0.0000
36 BU 3110.7009 85.8388
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS.