WebMO Job Summary

200919: Cyclopentane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H10
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -196.557078944 Hartree
ZPE 0.141374 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.411424 Hartree
Enthalpy -196.410480 Hartree
Free Energy -196.442147 Hartree
Cv 16.414 cal/mol-K
Entropy 66.649 cal/mol-K
Dipole Moment 0.0062 Debye
Server batch (203308)
CPU time 134.8 sec

Geometry Sequence Energies

Step Energy  
0 -196.552661149  
1 -196.556853775  
2 -196.557061083  
3 -196.557078944  
4 -196.557078944  
5 -196.557078944  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.46185 0.21554411486
b 6.45243 0.21522989748
c 3.72521 0.12425963031

Partial Charges

Atom Symbol Charge
1 C -0.266702  
2 C -0.263569  
3 C -0.263569  
4 C -0.266702  
5 C -0.268534  
6 H 0.135188  
7 H 0.135188  
8 H 0.132939  
9 H 0.133831  
10 H 0.131682  
11 H 0.130897  
12 H 0.130897  
13 H 0.131682  
14 H 0.132939  
15 H 0.133831  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B -18.7413 0.0023
2 A 267.8673 0.0021
3 B 552.9983 1.2266
4 A 619.1045 0.1701
5 B 774.1349 0.8855
6 A 828.4136 0.1837
7 B 875.9510 0.4921
8 A 889.1095 0.3643
9 B 907.7712 1.3777
10 A 915.0135 1.3897
11 B 979.0847 0.9489
12 A 1012.3892 0.4156
13 A 1046.5764 0.0015
14 B 1059.7300 0.0168
15 A 1191.8564 0.0112
16 B 1219.8812 0.2955
17 B 1241.8111 0.6211
18 A 1251.3662 0.2047
19 A 1295.2363 0.8874
20 B 1321.3169 0.0005
21 B 1340.4751 0.4457
22 A 1361.4684 0.0392
23 B 1368.6350 0.8607
24 A 1370.7586 0.7912
25 A 1515.7976 0.0507
26 B 1521.9998 2.8800
27 A 1526.2865 0.9488
28 B 1527.7140 2.5900
29 A 1553.2968 0.0263
30 A 3034.8372 19.8476
31 B 3039.8058 38.7276
32 A 3047.4771 0.0168
33 B 3048.0181 52.3123
34 A 3065.0253 53.7779
35 B 3083.3888 38.2494
36 A 3093.1001 15.6945
37 B 3096.9379 32.2118
38 A 3098.1665 20.9763
39 B 3113.0097 112.2413
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT.