WebMO Job Summary

199576: C6H10 2,3-dimethyl-1,3-butadiene C2 perpendicular, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method B3LYP
Stoichiometry C6H10
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -234.69424218 Hartree
ZPE 0.140148 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -234.547451 Hartree
Enthalpy -234.546507 Hartree
Free Energy -234.583189 Hartree
Cv 24.908 cal/mol-K
Entropy 77.205 cal/mol-K
Dipole Moment 0.5108 Debye
Server class (200630)
CPU time 990.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -234.694267459  
1 -234.694263773  
2 -234.694234855  
3 -234.694240916  
4 -234.694242127  
5 -234.694242180  
6 -234.694242180  
7 -234.694242180  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.74649 0.15832586422
b 2.71559 0.09058233213
c 2.41178 0.08044832135

Partial Charges

Atom Symbol Charge
1 C -0.325265  
2 C 0.298785  
3 C 0.298785  
4 C -0.325265  
5 H 0.091177  
6 H 0.085689  
7 H 0.085689  
8 H 0.091177  
9 C -0.511473  
10 H 0.128879  
11 H 0.121585  
12 H 0.110622  
13 C -0.511473  
14 H 0.121585  
15 H 0.110622  
16 H 0.128879  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -64.8771 0.1446
2 A 193.7623 0.0014
3 B 204.3075 0.1560
4 B 233.5894 1.0100
5 A 246.2069 1.8833
6 A 338.0464 0.0393
7 B 457.5398 1.1056
8 A 561.8392 7.2314
9 B 569.0006 7.2239
10 A 713.1689 0.0096
11 B 735.4958 2.4883
12 A 739.6854 0.5168
13 B 922.2794 8.6609
14 B 927.6064 21.7157
15 A 928.2275 49.5431
16 A 968.8885 0.1006
17 B 1021.7843 5.4986
18 A 1030.2483 0.6209
19 A 1075.1969 0.2962
20 B 1077.1142 0.2250
21 B 1208.6651 8.9769
22 A 1323.1120 1.7480
23 A 1408.9318 1.0883
24 B 1409.0459 6.8050
25 B 1434.1756 0.4602
26 A 1451.9774 0.0001
27 B 1475.7160 5.7724
28 A 1478.8840 12.0734
29 B 1492.6111 18.4973
30 A 1492.6728 4.9249
31 B 1677.7593 33.9786
32 A 1708.3757 12.9768
33 B 3014.8262 22.6706
34 A 3015.8782 22.0325
35 B 3059.7168 11.1228
36 A 3060.5853 17.8638
37 A 3096.7975 0.0158
38 B 3097.2807 49.5967
39 B 3126.6928 14.7179
40 A 3127.1629 2.1299
41 A 3206.2779 2.2912
42 B 3206.5563 26.4007
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912)