WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H10
Symmetry	C2H
Basis	6-31G(d)
RHF Energy	-157.29789224 Hartree
MP2 Energy	-157.82603629891 Hartree
ZPE	0.136083 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-157.684295 Hartree
Enthalpy	-157.683351 Hartree
Free Energy	-157.717195 Hartree
Cv	19.045 cal/mol-K
Entropy	71.230 cal/mol-K
Dipole Moment	0.0000 Debye
Server	batch (368860)
CPU time	67.9 sec

Step	Energy
0	-157.292916933
1	-157.297974022
2	-157.297892240
3	-157.297892240
4	-157.297892240
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	23.44966	0.78219646206
b	3.64518	0.12159011685
c	3.42214	0.11415030327

Atom	Symbol	Charge
1	C	-0.476266
2	C	-0.297399
3	C	-0.297399
4	C	-0.476266
5	H	0.160258
6	H	0.155229
7	H	0.155229
8	H	0.151475
9	H	0.151475
10	H	0.151475
11	H	0.151475
12	H	0.155229
13	H	0.155229
14	H	0.160258

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	AU	124.9079	0.0041
2	AU	236.3453	0.0001
3	BU	266.8788	0.0536
4	BG	274.5166	0.0000
5	AG	437.4060	0.0000
6	AU	755.4972	3.7806
7	BG	838.1157	0.0000
8	AG	876.4274	0.0000
9	AU	992.2388	1.1151
10	BU	1009.4998	7.1292
11	BU	1066.3937	0.2837
12	AG	1117.4532	0.0000
13	AG	1211.1686	0.0000
14	BG	1260.2953	0.0000
15	AU	1334.6841	0.1831
16	BU	1361.6415	2.2000
17	BG	1372.7020	0.0000
18	AG	1448.8417	0.0000
19	AG	1470.8988	0.0000
20	BU	1472.5275	5.8334
21	AG	1553.1167	0.0000
22	BU	1556.3926	1.9527
23	BG	1564.4934	0.0000
24	AU	1565.3969	13.7267
25	AG	1569.0129	0.0000
26	BU	1575.7726	6.6588
27	AG	3087.7389	0.0000
28	BU	3095.0446	35.6288
29	BU	3100.9991	64.0869
30	AG	3101.2615	0.0000
31	BG	3127.9335	0.0000
32	AU	3148.1101	27.4914
33	BG	3187.7630	0.0000
34	AU	3189.8438	83.2611
35	AG	3190.9340	0.0000
36	BU	3191.4219	60.5879
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST