WebMO Job Summary

262082: C4H8 1-butene (EtOH) C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol)
Method B3LYP
Stoichiometry C4H8
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -157.274917415 Hartree
ZPE 0.107734 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -157.161909 Hartree
Enthalpy -157.160965 Hartree
Free Energy -157.194677 Hartree
Cv 17.795 cal/mol-K
Entropy 70.953 cal/mol-K
Dipole Moment 0.5736 Debye
Server class (263027)
CPU time 1486.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -157.271564908  
1 -157.272432428  
2 -157.273059490  
3 -157.274124617  
4 -157.274404416  
5 -157.274865713  
6 -157.274906312  
7 -157.274915868  
8 -157.274917415  
9 -157.274917415  
10 -157.274917415  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 22.93205 0.76493085093
b 4.12950 0.13774529311
c 4.02930 0.13440298088

Partial Charges

Atom Symbol Charge
1 C -0.186543  
2 C -0.425409  
3 H 0.118339  
4 H 0.119574  
5 H 0.119330  
6 C 0.103714  
7 C -0.357607  
8 H 0.098685  
9 H 0.103042  
10 H 0.092142  
11 H 0.114825  
12 H 0.099907  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 110.0446 0.1086
2 A 228.7496 0.0690
3 A 317.3455 1.0787
4 A 433.9134 1.2187
5 A 652.8571 18.0933
6 A 797.3534 5.8842
7 A 855.6318 3.7507
8 A 941.1102 77.5991
9 A 990.1745 3.6501
10 A 1015.1932 4.4783
11 A 1033.1200 16.7097
12 A 1092.6531 7.2143
13 A 1197.7655 0.5252
14 A 1289.5026 0.1320
15 A 1320.7531 0.4685
16 A 1343.2899 3.8101
17 A 1402.6545 1.9510
18 A 1453.5663 2.3502
19 A 1473.1265 5.4046
20 A 1487.7147 9.3718
21 A 1497.9731 11.5663
22 A 1691.5488 27.4735
23 A 3002.1859 36.8901
24 A 3020.7709 48.0673
25 A 3045.3033 13.7422
26 A 3082.2030 60.3577
27 A 3085.9602 55.9247
28 A 3107.4015 47.2365
29 A 3119.5122 6.5529
30 A 3200.2576 24.8029
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592.