WebMO Job Summary

592177: 1. C5H10 2-methyl-2-butene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C5H10
Symmetry C1
Basis 6-311+G(2d,p)
RHF Energy -195.202382497 Hartree
MP2 Energy -195.9819751451 Hartree
ZPE 0.137016 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -195.837962 Hartree
Enthalpy -195.837017 Hartree
Free Energy -195.875056 Hartree
Cv 23.871 cal/mol-K
Entropy 80.058 cal/mol-K
Dipole Moment 0.2310 Debye
Server chem344 (2272665)
CPU time 8358.9 sec

Geometry Sequence Energies

Step Energy  
0 -195.197592470  
1 -195.201344536  
2 -195.201355307  
3 -195.201416981  
4 -195.201501101  
5 -195.201822881  
6 -195.202256861  
7 -195.202414959  
8 -195.202397532  
9 -195.202387682  
10 -195.202382497  
11 -195.202382497  
12 -195.202382497  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.06583 0.26904712860
b 3.52119 0.11745425564
c 2.56746 0.08564124719

Partial Charges

Atom Symbol Charge
1 C -0.764095  
2 C 0.739000  
3 C -0.531519  
4 H 0.111359  
5 H 0.116403  
6 H 0.116221  
7 C -0.018635  
8 C -0.544847  
9 H 0.120501  
10 H 0.120629  
11 H 0.106418  
12 H 0.077613  
13 H 0.109267  
14 H 0.121093  
15 H 0.120591  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 103.9976 0.2710
2 A 116.7032 0.3535
3 A 181.1160 1.3983
4 A 264.7988 1.9384
5 A 299.9731 0.1958
6 A 382.7325 0.2616
7 A 436.0759 3.5140
8 A 522.5803 1.6788
9 A 774.8019 1.2141
10 A 820.8426 14.1262
11 A 967.5859 1.7962
12 A 975.6654 1.7062
13 A 1023.1999 2.7919
14 A 1065.1972 1.1210
15 A 1074.5066 4.4658
16 A 1108.9762 0.3369
17 A 1138.9689 8.0968
18 A 1246.0317 4.1937
19 A 1377.8676 2.4550
20 A 1429.3486 7.6448
21 A 1431.1871 2.0786
22 A 1442.1083 1.4876
23 A 1497.3339 0.6964
24 A 1509.0185 2.0971
25 A 1509.8969 1.2169
26 A 1518.2819 21.1858
27 A 1521.4567 2.2544
28 A 1525.4822 13.4248
29 A 1724.2142 1.0360
30 A 3047.1586 25.8779
31 A 3054.2569 34.8360
32 A 3061.0164 22.6380
33 A 3112.2590 10.2284
34 A 3114.0803 21.9279
35 A 3120.9720 12.4285
36 A 3145.7309 4.2255
37 A 3151.9117 21.3647
38 A 3166.3688 17.2429
39 A 3179.3320 28.5684
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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