WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H8
Symmetry	D2D
Basis	6-31G(d)
RB3LYP Energy	-157.213152519 Hartree
ZPE	0.111428 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-157.097606 Hartree
Enthalpy	-157.096662 Hartree
Free Energy	-157.126553 Hartree
Cv	14.478 cal/mol-K
Entropy	62.911 cal/mol-K
Dipole Moment	0.0000 Debye
Server	chem344 (367033)
CPU time	70 sec

Geometry Sequence Energies

Step	Energy
0	-157.211870616
1	-157.212359799
2	-157.212537673
3	-157.141447039
4	-157.212715314
5	-157.213129749
6	-157.213149951
7	-157.213152519
8	-157.213152519
9	-157.213152519
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.270001
2	C	-0.270001
3	C	-0.270001
4	C	-0.270001
5	H	0.136221
6	H	0.133780
7	H	0.133780
8	H	0.136221
9	H	0.136221
10	H	0.133780
11	H	0.136221
12	H	0.133780

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A1	195.2651	0.0000
2	B2	643.4083	2.9838
3	E	760.8519	0.4488
4	E	760.8519	0.4488
5	B2	892.0514	0.0002
6	E	924.3295	2.0903
7	E	924.3295	2.0903
8	B1	952.3663	0.0000
9	A2	971.8204	0.0000
10	A1	1022.8510	0.0000
11	B1	1180.8638	0.0000
12	A1	1190.7885	0.0000
13	E	1261.9436	0.2572
14	E	1261.9436	0.2572
15	A2	1268.9130	0.0000
16	B1	1277.8226	0.0000
17	E	1308.3289	0.2947
18	E	1308.3289	0.2947
19	E	1512.2950	0.0804
20	E	1512.2950	0.0804
21	B2	1519.3770	2.8849
22	A1	1551.5046	0.0000
23	B2	3062.2614	8.4703
24	E	3063.0186	84.0703
25	E	3063.0186	84.0703
26	A1	3070.1395	0.0000
27	A1	3097.6216	0.0000
28	E	3111.7859	18.5952
29	E	3111.7859	18.5952
30	B2	3129.0502	113.1322
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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