WebMO Job Summary

592141: 1. C5H10 2-methyl-1-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 CS
Basis 6-311+G(2d,p)
RHF Energy -195.201186049 Hartree
MP2 Energy -195.9801596346 Hartree
ZPE 0.137778 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -195.835893 Hartree
Enthalpy -195.834948 Hartree
Free Energy -195.871785 Hartree
Cv 23.070 cal/mol-K
Entropy 77.528 cal/mol-K
Dipole Moment 0.6231 Debye
Server chem344 (2272147)
CPU time 5329.4 sec

Geometry Sequence Energies

Step Energy  
0 -195.192401889  
1 -195.199805119  
2 -195.200947197  
3 -195.201166223  
4 -195.201186049  
5 -195.201186049  
6 -195.201186049  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.61062 0.28721936694
b 3.55520 0.11858870712
c 2.63887 0.08802322839

Partial Charges

Atom Symbol Charge
1 C -0.522228  
2 C 0.819299  
3 C -0.273446  
4 C -0.464236  
5 H 0.117596  
6 H 0.122637  
7 H 0.122637  
8 H 0.111916  
9 H 0.111916  
10 C -0.701228  
11 H 0.101254  
12 H 0.093366  
13 H 0.114198  
14 H 0.123160  
15 H 0.123160  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 93.1643 0.0002
2 A" 179.5318 0.1544
3 A" 272.2740 0.1647
4 A' 278.7414 0.1873
5 A' 398.7127 0.5250
6 A" 427.3858 8.6864
7 A' 492.7550 0.2989
8 A" 689.0702 0.0296
9 A' 790.8484 0.8969
10 A" 813.1733 0.1775
11 A" 900.9245 43.7330
12 A' 962.7903 0.1284
13 A' 1011.6427 1.2131
14 A' 1035.9975 0.8904
15 A" 1054.4555 0.0699
16 A' 1110.6288 0.1333
17 A" 1130.9479 1.6345
18 A' 1266.2350 5.9533
19 A" 1305.8059 0.8359
20 A' 1398.1765 0.6572
21 A' 1425.1022 0.0974
22 A' 1430.9830 8.8367
23 A' 1464.7822 0.3113
24 A' 1495.3385 2.7065
25 A" 1507.4013 9.0472
26 A' 1519.9045 18.0272
27 A" 1525.8715 8.6289
28 A' 1537.2346 1.7076
29 A' 1700.8301 12.3188
30 A' 3042.0256 19.5093
31 A' 3052.8541 30.6505
32 A' 3069.1010 19.8873
33 A" 3076.3469 10.4908
34 A" 3119.8818 14.4523
35 A' 3152.9548 14.8949
36 A" 3153.5151 21.2040
37 A' 3154.8121 23.1295
38 A' 3170.6325 7.4661
39 A' 3264.8894 9.2589
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1