WebMO Job Summary

262222: C6H12 3,3-dimethyl-1-butene, 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 C6H12
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -235.919727843 Hartree
ZPE 0.163258 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -235.749408 Hartree
Enthalpy -235.748464 Hartree
Free Energy -235.786312 Hartree
Cv 27.216 cal/mol-K
Entropy 79.660 cal/mol-K
Dipole Moment 0.2784 Debye
Server class (263167)
CPU time 1717.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -235.915769099  
1 -235.919511184  
2 -235.919715696  
3 -235.919727329  
4 -235.919727843  
5 -235.919727843  
6 -235.919727843  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.42833 0.14771318897
b 2.66664 0.08894953588
c 2.62791 0.08765764214

Partial Charges

Atom Symbol Charge
1 C 0.477470  
2 C -0.537192  
3 H 0.119501  
4 H 0.119501  
5 H 0.117041  
6 C -0.417495  
7 H 0.112396  
8 H 0.112808  
9 H 0.116140  
10 C -0.417495  
11 H 0.112396  
12 H 0.116140  
13 H 0.112808  
14 C -0.078623  
15 C -0.317830  
16 H 0.086550  
17 H 0.092930  
18 H 0.072953  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" -105.7935 0.2417
2 A" 226.1042 0.0738
3 A' 252.5252 0.1085
4 A" 270.4932 0.3175
5 A' 281.4569 0.0349
6 A" 298.5780 0.2323
7 A' 356.6854 0.0361
8 A" 380.9759 0.3617
9 A' 406.3964 0.0018
10 A' 518.4034 0.8219
11 A" 675.6432 11.6422
12 A' 711.0598 0.0529
13 A' 884.1767 1.8815
14 A" 929.3074 0.1214
15 A' 932.8140 0.8430
16 A" 947.3876 38.0904
17 A" 964.4365 0.1023
18 A" 1019.8459 11.6197
19 A' 1029.9558 0.1550
20 A" 1052.8108 2.2193
21 A' 1091.6199 4.4711
22 A" 1225.0583 6.1510
23 A' 1238.0216 11.7780
24 A' 1269.8031 1.8838
25 A' 1344.5307 0.0707
26 A" 1398.5879 7.0076
27 A' 1399.4132 7.9624
28 A' 1424.7117 3.7512
29 A' 1456.6553 5.5381
30 A" 1481.6336 0.0315
31 A" 1486.2926 0.1585
32 A' 1487.7232 0.1547
33 A' 1503.9976 9.0721
34 A" 1505.4625 7.1526
35 A' 1517.2616 11.5009
36 A' 1689.4182 11.0351
37 A' 3014.8642 30.8259
38 A" 3016.5435 30.3900
39 A' 3023.3093 23.7982
40 A" 3075.7624 2.0131
41 A' 3078.1855 3.8021
42 A" 3078.2827 32.4245
43 A' 3085.1068 77.2015
44 A" 3089.3051 18.4512
45 A' 3092.6138 41.6889
46 A' 3115.5312 21.3314
47 A' 3127.8544 6.3834
48 A' 3205.1546 15.6469
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA