WebMO Job Summary

113420: 8. 2-chloro-2-methylbutane, 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 C5H11Cl
Symmetry C1
Basis 6-311+G(2d,p)
RHF Energy -655.321698191 Hartree
MP2 Energy -656.28305418398 Hartree
ZPE 0.152702 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -656.122608 Hartree
Enthalpy -656.121664 Hartree
Free Energy -656.161735 Hartree
Cv 28.466 cal/mol-K
Entropy 84.335 cal/mol-K
Dipole Moment 2.4776 Debye
Server batch (115495)
CPU time 68588.8 sec

Geometry Sequence Energies

Step Energy  
0 -655.251837211  
1 -655.303801055  
2 -655.314177360  
3 -655.320497473  
4 -655.321487585  
5 -655.321701488  
6 -655.321710024  
7 -655.321693399  
8 -655.321698412  
9 -655.321698191  
10 -655.321698191  
11 -655.321698191  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.05668 0.10195986985
b 2.39707 0.07995764857
c 1.93268 0.06446726555

Partial Charges

Atom Symbol Charge
1 C -0.745838  
2 C 1.418828  
3 C -0.225976  
4 C -0.622851  
5 H 0.121797  
6 H 0.148080  
7 H 0.114120  
8 H 0.111050  
9 H 0.112875  
10 C -0.733484  
11 H 0.132909  
12 H 0.132554  
13 H 0.130124  
14 Cl -0.504259  
15 H 0.138064  
16 H 0.132989  
17 H 0.139018  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 114.6895 0.2335
2 A 211.1371 0.6007
3 A 244.4978 0.0755
4 A 272.0892 0.0902
5 A 306.8307 0.5298
6 A 310.5624 0.0585
7 A 334.7284 0.5022
8 A 375.8582 1.9104
9 A 401.6967 0.3778
10 A 491.7461 0.1648
11 A 587.2928 19.1962
12 A 789.9962 0.8483
13 A 823.2692 17.2269
14 A 944.1042 3.7978
15 A 960.0961 0.2178
16 A 1020.1315 1.1687
17 A 1027.5170 3.5340
18 A 1088.7310 1.7495
19 A 1095.6801 1.5241
20 A 1190.1095 38.0007
21 A 1229.6817 6.2333
22 A 1268.1958 4.2727
23 A 1330.4683 5.4438
24 A 1381.9434 0.8600
25 A 1420.7632 11.9725
26 A 1431.9670 7.0281
27 A 1439.6022 6.7006
28 A 1492.8750 0.2437
29 A 1505.7910 1.4876
30 A 1511.3984 4.3572
31 A 1519.5856 6.0591
32 A 1528.0310 13.1533
33 A 1532.3908 9.0331
34 A 1540.9435 0.6155
35 A 3050.0899 15.2278
36 A 3059.4446 11.5414
37 A 3063.1380 23.4658
38 A 3074.7708 18.8551
39 A 3107.2002 7.9883
40 A 3144.7464 1.9004
41 A 3148.2119 21.2149
42 A 3154.4319 20.6166
43 A 3163.5104 11.8502
44 A 3164.2943 17.8270
45 A 3173.9945 10.3501
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT.