WebMO Job Summary

124484: C5H10 CS envelope, 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 C1
Basis 6-31G(d)
RB3LYP Energy -196.557070458 Hartree
ZPE 0.141434 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.410461 Hartree
Enthalpy -196.409516 Hartree
Free Energy -196.444759 Hartree
Cv 18.412 cal/mol-K
Entropy 74.174 cal/mol-K
Dipole Moment 0.0066 Debye
Server batch (126923)
CPU time 342.9 sec

Geometry Sequence Energies

Step Energy  
0 -196.554102508  
1 -196.557055507  
2 -196.557069259  
3 -196.557070458  
4 -196.557070458  
5 -196.557070458  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.45692 0.21537966776
b 6.45677 0.21537466430
c 3.72455 0.12423761508

Partial Charges

Atom Symbol Charge
1 C -0.268373  
2 C -0.264341  
3 C -0.263792  
4 C -0.264341  
5 C -0.268373  
6 H 0.134247  
7 H 0.135116  
8 H 0.132147  
9 H 0.131950  
10 H 0.130563  
11 H 0.131734  
12 H 0.131950  
13 H 0.132148  
14 H 0.134247  
15 H 0.135116  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 26.0256 0.0009
2 A 262.9047 0.0029
3 A 550.9338 1.2255
4 A 619.3453 0.1649
5 A 774.6767 0.8781
6 A 828.7386 0.2013
7 A 874.7725 0.5072
8 A 888.6103 0.3618
9 A 908.0050 1.4309
10 A 914.5102 1.3195
11 A 980.1445 0.9152
12 A 1011.7430 0.4388
13 A 1044.8332 0.0010
14 A 1061.1633 0.0095
15 A 1192.4514 0.0035
16 A 1222.7034 0.4920
17 A 1235.6109 0.1413
18 A 1255.1176 0.5374
19 A 1295.7295 0.8278
20 A 1322.0586 0.0120
21 A 1339.7099 0.5037
22 A 1361.2251 0.0226
23 A 1368.1431 0.7464
24 A 1371.4054 0.8625
25 A 1516.5788 0.0857
26 A 1519.8897 2.9411
27 A 1526.6024 0.8642
28 A 1528.3026 2.5339
29 A 1553.3935 0.0497
30 A 3035.5532 22.4600
31 A 3041.8820 29.4842
32 A 3045.8781 38.3311
33 A 3052.1027 18.7029
34 A 3064.9137 55.7952
35 A 3083.3401 36.8696
36 A 3093.7257 14.5728
37 A 3097.7365 26.8974
38 A 3098.5595 26.6861
39 A 3113.3710 114.0267
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980