WebMO Job Summary

262095: C4H8 cis-2-butene C2v (EtOH), Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol)
Method B3LYP
Stoichiometry C4H8
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -157.277793834 Hartree
ZPE 0.107285 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -157.164979 Hartree
Enthalpy -157.164035 Hartree
Free Energy -157.197719 Hartree
Cv 18.268 cal/mol-K
Entropy 70.893 cal/mol-K
Dipole Moment 0.3322 Debye
Server class (263040)
CPU time 393.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -157.277793834  
1 -157.277793834  
2 -157.277793834  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 16.38172 0.54643536096
b 5.06822 0.16905762186
c 4.06348 0.13554310296

Partial Charges

Atom Symbol Charge
1 C -0.465838  
2 C 0.012380  
3 C 0.012380  
4 C -0.465838  
5 H 0.126921  
6 H 0.126921  
7 H 0.111373  
8 H 0.088244  
9 H 0.088244  
10 H 0.126921  
11 H 0.111373  
12 H 0.126921  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 126.0975 1.6855
2 A2 135.1379 0.0000
3 A1 288.2841 0.0202
4 A2 401.1232 0.0000
5 B2 572.4023 9.2375
6 B1 691.1461 69.8611
7 A1 864.3207 0.7476
8 B2 970.5362 34.5865
9 A2 1004.9642 0.0000
10 A1 1023.8318 1.3022
11 A2 1063.5908 0.0000
12 B1 1064.1523 5.3653
13 B2 1157.3499 0.6527
14 A1 1288.2549 0.0728
15 B2 1391.6988 1.9045
16 A1 1412.8363 5.7307
17 B2 1437.1042 16.8758
18 B1 1472.7462 23.3826
19 A2 1473.0652 0.0000
20 B2 1479.7571 8.2441
21 A1 1485.7003 8.8368
22 A1 1714.8942 11.3006
23 B2 3012.7113 65.3102
24 A1 3015.1040 18.4194
25 B1 3049.3368 59.4686
26 A2 3049.3705 0.0000
27 B2 3094.0130 3.8452
28 A1 3108.8043 17.0952
29 B2 3112.0068 27.4663
30 A1 3132.1248 82.8398
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Everything starts as somebody's daydream. -- Larry Niven