WebMO Job Summary

135425: C5H10 1-pentene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C5H10
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -196.53497324 Hartree
ZPE 0.137658 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.390771 Hartree
Enthalpy -196.389827 Hartree
Free Energy -196.427117 Hartree
Cv 22.478 cal/mol-K
Entropy 78.484 cal/mol-K
Dipole Moment 0.3582 Debye
Server class (136534)
CPU time 389.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.531505633  
1 -196.532348207  
2 -196.533004045  
3 -196.482623801  
4 -196.533075200  
5 -196.534291374  
6 -196.534506873  
7 -196.534782280  
8 -196.534912354  
9 -196.534959597  
10 -196.534971911  
11 -196.534973240  
12 -196.534973240  
13 -196.534973240  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 18.24734 0.60866574569
b 2.10126 0.07009048907
c 2.06917 0.06902008189

Partial Charges

Atom Symbol Charge
1 C -0.441973  
2 C -0.248248  
3 C -0.293720  
4 C -0.041287  
5 C -0.341838  
6 H 0.136456  
7 H 0.133014  
8 H 0.121784  
9 H 0.138917  
10 H 0.135315  
11 H 0.140626  
12 H 0.132123  
13 H 0.144018  
14 H 0.142937  
15 H 0.141876  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 93.17 (97.0559) 0.0564
2 A 100.32 (104.5031) 0.0237
3 A 222.05 (231.2975) 0.0794
4 A 240.28 (250.2902) 0.0192
5 A 367.79 (383.1161) 0.1015
6 A 418.33 (435.7599) 1.3463
7 A 618.10 (643.8537) 7.3496
8 A 725.66 (755.8912) 2.4626
9 A 848.25 (883.5915) 0.3287
10 A 859.76 (895.5874) 6.1287
11 A 900.14 (937.6423) 35.1440
12 A 921.07 (959.4525) 0.5396
13 A 990.90 (1032.1875) 5.7621
14 A 1000.97 (1042.6750) 5.8504
15 A 1017.92 (1060.3329) 4.2366
16 A 1078.88 (1123.8315) 0.7474
17 A 1160.79 (1209.1575) 0.4088
18 A 1229.66 (1280.9005) 0.1250
19 A 1259.74 (1312.2260) 6.0366
20 A 1282.51 (1335.9446) 0.2813
21 A 1292.09 (1345.9306) 0.6164
22 A 1345.98 (1402.0614) 1.1018
23 A 1382.72 (1440.3345) 1.0305
24 A 1416.71 (1475.7366) 0.8088
25 A 1450.15 (1510.5711) 2.1052
26 A 1462.18 (1523.1017) 0.4298
27 A 1468.06 (1529.2286) 5.8307
28 A 1477.70 (1539.2669) 3.7611
29 A 1663.99 (1733.3237) 9.1453
30 A 2887.98 (3008.3104) 23.6248
31 A 2911.51 (3032.8245) 27.4448
32 A 2919.74 (3041.3950) 34.1311
33 A 2932.56 (3054.7540) 11.9787
34 A 2950.70 (3073.6496) 22.3266
35 A 2982.89 (3107.1738) 60.6480
36 A 2987.78 (3112.2722) 40.8834
37 A 3007.92 (3133.2517) 33.1008
38 A 3028.07 (3154.2401) 6.8083
39 A 3102.89 (3232.1720) 23.4354
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN