WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H8
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-156.106776044 Hartree
MP2 Energy	-156.62347330158 Hartree
ZPE	0.110799 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-156.507137 Hartree
Enthalpy	-156.506193 Hartree
Free Energy	-156.540697 Hartree
Cv	17.905 cal/mol-K
Entropy	72.619 cal/mol-K
Dipole Moment	0.1434 Debye
Server	batch (368893)
CPU time	137.9 sec

Step	Energy
0	-156.102747241
1	-156.105505329
2	-156.105510067
3	-156.105662562
4	-156.106013625
5	-156.106410779
6	-156.106784655
7	-156.106801085
8	-156.106776294
9	-156.106774683
10	-156.106772208
11	-156.106776044
12	-156.106776044
13	-156.106776044
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	16.28936	0.54335456298
b	5.07014	0.16912166616
c	4.06072	0.13545103927

Atom	Symbol	Charge
1	C	-0.512720
2	C	-0.166413
3	C	-0.166418
4	C	-0.512712
5	H	0.169839
6	H	0.169024
7	H	0.169024
8	H	0.171247
9	H	0.171225
10	H	0.169022
11	H	0.169035
12	H	0.169846

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	111.5539	0.6970
2	A	118.4542	0.0000
3	A	304.1122	0.0034
4	A	384.0055	0.0000
5	A	573.1883	6.4142
6	A	708.1114	37.3792
7	A	897.3351	0.5757
8	A	998.7685	0.0000
9	A	1019.3478	10.2881
10	A	1060.1869	0.6014
11	A	1088.9350	0.0000
12	A	1105.2115	1.5330
13	A	1188.9818	1.1883
14	A	1331.1284	0.1016
15	A	1438.7752	2.6334
16	A	1479.2457	5.2812
17	A	1486.5654	5.3231
18	A	1544.9583	0.0000
19	A	1550.6627	11.1864
20	A	1553.6647	3.9970
21	A	1562.9419	6.1940
22	A	1760.6687	2.1974
23	A	3098.7398	29.2112
24	A	3101.7965	10.7756
25	A	3167.7831	0.1567
26	A	3168.1562	38.1538
27	A	3189.1939	0.0715
28	A	3208.6159	20.1238
29	A	3210.1430	3.9008
30	A	3223.7342	53.1838
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

"MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE