WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C4H10
Symmetry	C2H
Basis	6-311+G(2d,p)
RB3LYP Energy	-158.509044229 Hartree
ZPE	0.131306 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-158.371933 Hartree
Enthalpy	-158.370989 Hartree
Free Energy	-158.405131 Hartree
Cv	19.701 cal/mol-K
Entropy	71.858 cal/mol-K
Dipole Moment	0.0000 Debye
Server	class (237334)
CPU time	320.2 sec

Geometry Sequence Energies

Step	Energy (au)
0	-158.506502923
1	-158.508754553
2	-158.509036376
3	-158.509044229
4	-158.509044229
5	-158.509044229
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.464922
2	C	-0.059938
3	C	-0.059938
4	C	-0.464922
5	H	0.112777
6	H	0.111528
7	H	0.111528
8	H	0.094514
9	H	0.094514
10	H	0.094514
11	H	0.094514
12	H	0.112777
13	H	0.111528
14	H	0.111528

Vibrational Modes

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	AU	118.4364	0.0161
2	AU	219.8547	0.0005
3	BG	256.7187	0.0000
4	BU	259.0750	0.0212
5	AG	424.3477	0.0000
6	AU	738.1868	3.1396
7	BG	813.6676	0.0000
8	AG	838.9145	0.0000
9	AU	965.0178	0.8358
10	BU	980.2153	5.3534
11	BU	1012.9123	0.2202
12	AG	1058.9627	0.0000
13	AG	1168.6724	0.0000
14	BG	1210.9589	0.0000
15	AU	1291.2202	0.1707
16	BU	1326.8373	2.7857
17	BG	1334.0012	0.0000
18	AG	1393.7766	0.0000
19	AG	1413.1636	0.0000
20	BU	1414.8661	5.4739
21	AG	1488.3119	0.0000
22	BU	1491.8922	2.5242
23	BG	1499.0298	0.0000
24	AU	1500.4400	15.8191
25	AG	1504.8965	0.0000
26	BU	1512.6751	9.8823
27	AG	2997.5268	0.0000
28	BU	3006.0314	44.2561
29	BG	3013.8512	0.0000
30	BU	3017.2910	88.6360
31	AG	3017.7337	0.0000
32	AU	3037.0940	19.8548
33	BG	3072.9173	0.0000
34	AU	3077.1599	117.7182
35	AG	3079.5977	0.0000
36	BU	3080.5202	82.3506
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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