WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C4H8
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-157.276564739 Hartree
ZPE	0.107525 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-157.163525 Hartree
Enthalpy	-157.162581 Hartree
Free Energy	-157.196215 Hartree
Cv	18.219 cal/mol-K
Entropy	70.788 cal/mol-K
Dipole Moment	0.2467 Debye
Server	class (387496)
CPU time	280.2 sec

Step	Energy (au)
0	-157.276564739
1	-157.276564739
2	-157.276564739
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	16.37941	0.54635830765
b	5.07699	0.16935015757
c	4.06939	0.13574023934

Atom	Symbol	Charge
1	C	-0.460685
2	C	0.042312
3	C	0.042312
4	C	-0.460685
5	H	0.120606
6	H	0.102118
7	H	0.120606
8	H	0.075042
9	H	0.075042
10	H	0.120606
11	H	0.102118
12	H	0.120606

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	B1	126.7521	0.9915
2	A2	141.2567	0.0000
3	A1	288.1640	0.0068
4	A2	398.6185	0.0000
5	B2	573.7462	5.8463
6	B1	695.3294	41.8104
7	A1	866.3181	0.4471
8	B2	976.2658	17.0547
9	A2	1003.8100	0.0000
10	A1	1025.9732	0.7804
11	A2	1064.1887	0.0000
12	B1	1065.8838	4.3302
13	B2	1160.4589	0.3375
14	A1	1295.3154	0.0397
15	B2	1395.6985	1.3971
16	A1	1419.3763	4.4956
17	B2	1441.7946	11.1857
18	A2	1482.3238	0.0000
19	B1	1485.8328	13.4462
20	B2	1490.3831	5.0761
21	A1	1495.6128	5.9030
22	A1	1722.0640	6.4063
23	B2	3013.0460	46.0078
24	A1	3015.0983	12.8644
25	A2	3049.4463	0.0000
26	B1	3049.7601	39.3846
27	B2	3094.8662	3.8953
28	A1	3109.0566	11.7204
29	B2	3115.3709	15.4527
30	A1	3136.4196	52.7871
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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