WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C4H6O2
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-306.574920611 Hartree
ZPE	0.093669 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-306.474346 Hartree
Enthalpy	-306.473402 Hartree
Free Energy	-306.512695 Hartree
Cv	22.657 cal/mol-K
Entropy	82.699 cal/mol-K
Dipole Moment	1.8502 Debye
Server	batch (272975)
CPU time	788.3 sec

Step	Energy
0	-306.574738197
1	-306.574917640
2	-306.574920174
3	-306.574920611
4	-306.574920611
5	-306.574920611
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	9.42115	0.31425573755
b	2.23275	0.07447652336
c	1.82532	0.06088612142

Atom	Symbol	Charge
1	C	-0.486539
2	C	0.634833
3	O	-0.379669
4	C	0.256902
5	C	-0.361909
6	H	0.101228
7	H	0.100240
8	H	0.143211
9	O	-0.450829
10	H	0.150059
11	H	0.146237
12	H	0.146237

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	51.2250	0.2912
2	A"	84.5967	0.8205
3	A"	149.1419	5.3150
4	A'	215.2336	7.7918
5	A'	405.9941	3.7468
6	A'	455.1113	2.3100
7	A"	594.9221	5.7316
8	A'	644.2959	8.3934
9	A"	724.0432	4.3474
10	A'	852.6851	17.6227
11	A"	901.6084	53.5473
12	A'	983.1726	5.0209
13	A"	997.2478	25.6824
14	A'	1039.9786	101.8910
15	A"	1067.3303	6.5526
16	A'	1164.3174	190.0884
17	A'	1234.2718	496.1115
18	A'	1321.9248	13.7954
19	A'	1401.3929	49.5641
20	A'	1428.5852	0.2620
21	A'	1470.7230	15.0083
22	A"	1476.5347	8.7981
23	A'	1704.0196	77.6429
24	A'	1805.4718	312.2433
25	A'	3049.8064	1.2103
26	A"	3106.8377	3.4255
27	A'	3156.6852	5.8298
28	A'	3159.8688	0.2592
29	A'	3216.3074	9.1254
30	A'	3252.7095	2.9253
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609