WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H10
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-158.458046479 Hartree
ZPE	0.132804 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-158.319476 Hartree
Enthalpy	-158.318532 Hartree
Free Energy	-158.352607 Hartree
Cv	19.501 cal/mol-K
Entropy	71.716 cal/mol-K
Dipole Moment	0.0000 Debye
Server	batch (30790)
CPU time	130.1 sec

Geometry Sequence Energies

Step	Energy
0	-158.455261959
1	-158.457764618
2	-158.458040403
3	-158.458046479
4	-158.458046479
5	-158.458046479
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.441268
2	C	-0.239889
3	C	-0.239889
4	C	-0.441268
5	H	0.141107
6	H	0.140850
7	H	0.140850
8	H	0.129175
9	H	0.129175
10	H	0.129175
11	H	0.129175
12	H	0.141107
13	H	0.140850
14	H	0.140850

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	AU	118.8344	0.0060
2	AU	226.9618	0.0015
3	BU	256.8126	0.0571
4	BG	265.2854	0.0000
5	AG	423.2961	0.0000
6	AU	742.9567	3.6286
7	BG	818.7558	0.0000
8	AG	847.4635	0.0000
9	AU	971.8560	1.1632
10	BU	988.3775	5.5716
11	BU	1026.8231	0.4298
12	AG	1073.8196	0.0000
13	AG	1180.6684	0.0000
14	BG	1225.2092	0.0000
15	AU	1304.8852	0.1030
16	BU	1337.9670	6.2786
17	BG	1345.7577	0.0000
18	AG	1416.1969	0.0000
19	AG	1438.6504	0.0000
20	BU	1441.1192	2.6386
21	AG	1516.3599	0.0000
22	BU	1521.4953	1.5691
23	BG	1529.6487	0.0000
24	AU	1530.6035	11.5643
25	AG	1536.2264	0.0000
26	BU	1543.1007	4.5629
27	AG	3019.5629	0.0000
28	BU	3027.2099	49.5425
29	BU	3040.6850	79.2874
30	AG	3041.3213	0.0000
31	BG	3041.6716	0.0000
32	AU	3063.7048	27.3896
33	BG	3103.1249	0.0000
34	AU	3107.2873	123.0812
35	AG	3109.8953	0.0000
36	BU	3110.7009	85.8388
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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