WebMO Job Summary

114318: C4H10 eclipsed butane C2v, Transition State Optimization & - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE
Stoichiometry C4H10
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -158.44897304 Hartree
ZPE 0.133078 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -158.310960 Hartree
Enthalpy -158.310016 Hartree
Free Energy -158.342384 Hartree
Cv 17.394 cal/mol-K
Entropy 68.124 cal/mol-K
Dipole Moment 0.0718 Debye
Server batch (116421)
CPU time 38.5 sec

Geometry Sequence Energies

Step Energy  
0 -158.448973040  
1 -158.448973040  
2 -158.448973040  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.97931 0.39958677012
b 5.19409 0.17325619312
c 3.97775 0.13268345797

Partial Charges

Atom Symbol Charge
1 C -0.440051  
2 C -0.253313  
3 C -0.253313  
4 C -0.440051  
5 H 0.139586  
6 H 0.143328  
7 H 0.143328  
8 H 0.133561  
9 H 0.133561  
10 H 0.133561  
11 H 0.133561  
12 H 0.139586  
13 H 0.143328  
14 H 0.143328  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 -184.5544 0.0000
2 A2 256.4075 0.0000
3 B1 281.7027 0.0176
4 A1 282.6607 0.0562
5 B2 480.1060 0.9651
6 B1 739.5874 4.7481
7 A2 787.0814 0.0000
8 A1 804.7412 0.4853
9 B2 965.8373 2.5301
10 B1 1021.4363 0.7642
11 A1 1028.3864 0.4330
12 A1 1120.1358 0.0287
13 B2 1142.3790 4.8776
14 A2 1198.9168 0.0000
15 A2 1331.2788 0.0000
16 B1 1334.7417 0.0192
17 A1 1382.5146 0.2148
18 B2 1388.3308 7.8021
19 B2 1440.5448 3.6670
20 A1 1448.1107 1.6296
21 B2 1514.9806 1.8955
22 A2 1522.5992 0.0000
23 B2 1531.4861 5.5216
24 A1 1537.9832 0.2330
25 B1 1543.3577 11.9832
26 A1 1551.7005 0.9010
27 B2 3033.2217 23.5742
28 B2 3046.3018 11.4677
29 A1 3048.8685 83.2017
30 A1 3053.9023 4.7619
31 A2 3054.6031 0.0000
32 B1 3080.3563 31.6231
33 B2 3108.7619 73.5434
34 A2 3112.4546 0.0000
35 A1 3113.9958 25.7497
36 B1 3124.9091 101.0650
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL