WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H8
Symmetry	C2H
Basis	6-31G(d)
RHF Energy	-156.109395174 Hartree
MP2 Energy	-156.62592365706 Hartree
ZPE	0.110714 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-156.509742 Hartree
Enthalpy	-156.508798 Hartree
Free Energy	-156.541990 Hartree
Cv	18.002 cal/mol-K
Entropy	69.859 cal/mol-K
Dipole Moment	0.0000 Debye
Server	batch (368871)
CPU time	56.4 sec

Step	Energy
0	-156.105588573
1	-156.109478922
2	-156.109395174
3	-156.109395174
4	-156.109395174
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	34.54508	1.15229983537
b	3.72768	0.12434202064
c	3.51080	0.11710768254

Atom	Symbol	Charge
1	C	-0.507285
2	C	-0.162896
3	C	-0.162896
4	C	-0.507285
5	H	0.166606
6	H	0.168024
7	H	0.166606
8	H	0.168945
9	H	0.168945
10	H	0.168024
11	H	0.166606
12	H	0.166606

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	AU	170.5912	0.9412
2	BG	219.0560	0.0000
3	AU	248.3471	3.2396
4	BU	286.5915	0.8013
5	AG	509.4111	0.0000
6	BG	746.7395	0.0000
7	AG	906.8341	0.0000
8	AU	1012.4658	31.0479
9	BU	1019.5900	12.1585
10	BG	1092.3412	0.0000
11	AU	1107.7750	0.2861
12	BU	1122.5520	0.7766
13	AG	1205.3786	0.0000
14	AG	1363.8479	0.0000
15	BU	1369.7948	3.1908
16	BU	1473.0183	4.4277
17	AG	1473.4819	0.0000
18	AU	1543.6689	12.3419
19	BG	1544.1542	0.0000
20	AG	1556.8331	0.0000
21	BU	1563.0247	15.1785
22	AG	1770.3908	0.0000
23	BU	3094.2558	49.0249
24	AG	3094.2688	0.0000
25	AU	3168.8449	41.8521
26	BG	3169.1310	0.0000
27	BU	3184.0081	8.5251
28	AG	3185.2251	0.0000
29	AG	3195.8689	0.0000
30	BU	3200.5494	69.0063
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE