WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H8O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-232.449295782 Hartree
ZPE	0.117608 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-232.326742 Hartree
Enthalpy	-232.325798 Hartree
Free Energy	-232.360968 Hartree
Cv	16.695 cal/mol-K
Entropy	74.022 cal/mol-K
Dipole Moment	1.5866 Debye
Server	batch (390260)
CPU time	246.5 sec

Step	Energy
0	-232.437503273
1	-232.447754911
2	-232.449094337
3	-232.449276552
4	-232.449295268
5	-232.449295782
6	-232.449295782
7	-232.449295782
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	7.11973	0.23748862955
b	6.88985	0.22982065813
c	3.97019	0.13243128351

Atom	Symbol	Charge
1	C	-0.025932
2	O	-0.469434
3	C	-0.025932
4	C	-0.296491
5	C	-0.296491
6	H	0.141187
7	H	0.149708
8	H	0.141187
9	H	0.149708
10	H	0.121374
11	H	0.144870
12	H	0.121374
13	H	0.144870

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	18.0998	0.0656
2	A'	280.0069	7.4812
3	A'	648.1922	5.0158
4	A"	653.9524	0.0002
5	A'	809.2859	5.1710
6	A"	877.5553	4.0773
7	A'	910.0042	4.7848
8	A"	940.9792	1.6869
9	A'	952.7278	19.0276
10	A'	972.2459	17.2026
11	A'	1056.8207	5.1317
12	A"	1118.3820	86.8612
13	A"	1162.5338	2.6821
14	A'	1231.2958	6.1773
15	A"	1239.1773	5.9773
16	A"	1275.6602	5.0007
17	A'	1281.7254	4.0584
18	A'	1326.7057	0.9620
19	A"	1331.4239	0.6218
20	A"	1376.8309	2.5196
21	A'	1419.8250	10.2388
22	A"	1516.5947	0.4142
23	A'	1535.4244	2.2399
24	A"	1538.6853	0.6661
25	A'	1557.6179	0.9572
26	A"	2977.8913	43.1904
27	A'	2985.7007	112.9614
28	A"	3072.9395	22.8852
29	A'	3082.9566	37.9348
30	A"	3105.2761	22.5098
31	A'	3116.1472	1.9401
32	A"	3119.2853	31.9144
33	A'	3132.1529	76.2852
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE