WebMO Job Summary

385182: C4H8Cl2 C2 (2S,3S)-2,3-dichlorobutane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H8Cl2
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -1077.64854243 Hartree
ZPE 0.115037 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1077.526056 Hartree
Enthalpy -1077.525112 Hartree
Free Energy -1077.565137 Hartree
Cv 26.122 cal/mol-K
Entropy 84.242 cal/mol-K
Dipole Moment 3.5574 Debye
Server batch (396367)
CPU time 206.2 sec

Geometry Sequence Energies

Step Energy  
0 -1077.64542872  
1 -1077.64835385  
2 -1077.64849664  
3 -1077.64853925  
4 -1077.64854219  
5 -1077.64854222  
6 -1077.64854243  
7 -1077.64854243  
8 -1077.64854243  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.76041 0.09207736640
b 1.73652 0.05792407226
c 1.12360 0.03747926174

Partial Charges

Atom Symbol Charge
1 C -0.448493  
2 C -0.190882  
3 C -0.190882  
4 C -0.448493  
5 H 0.181623  
6 H 0.168287  
7 H 0.163633  
8 H 0.202313  
9 Cl -0.076481  
10 Cl -0.076481  
11 H 0.202313  
12 H 0.163633  
13 H 0.181623  
14 H 0.168287  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 78.3021 0.1973
2 A 175.6164 0.0995
3 B 237.8567 0.5897
4 A 251.8794 0.1739
5 B 314.6018 3.5987
6 B 351.5200 0.9242
7 A 358.1977 0.0188
8 B 390.3538 5.3712
9 A 431.2488 13.1502
10 B 679.3263 25.6199
11 A 693.7346 28.6532
12 A 863.5821 13.1630
13 B 968.6357 3.6889
14 A 1018.1356 17.6825
15 B 1091.0456 28.6729
16 B 1102.1695 0.3594
17 A 1105.8823 0.1236
18 A 1176.5269 3.0197
19 B 1254.4175 33.5823
20 A 1305.5204 27.8044
21 B 1337.6197 3.0439
22 A 1391.0886 2.9403
23 B 1437.1118 4.1146
24 A 1443.5597 5.2100
25 B 1513.6724 12.9065
26 A 1519.1732 0.0192
27 B 1526.9024 8.6008
28 A 1534.6758 1.5754
29 B 3062.3706 1.1325
30 A 3066.7953 22.9086
31 A 3112.2062 0.2062
32 B 3120.9096 0.1616
33 B 3137.8598 34.1623
34 A 3138.0812 7.8855
35 B 3152.2523 23.6555
36 A 3152.4026 1.8742
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949