WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method	B3LYP
Stoichiometry	C4H6O2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-306.55666831 Hartree
ZPE	0.092786 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-306.457642 Hartree
Enthalpy	-306.456698 Hartree
Free Energy	-306.494327 Hartree
Cv	21.072 cal/mol-K
Entropy	79.197 cal/mol-K
Dipole Moment	2.9480 Debye
Server	class (263057)
CPU time	2220.2 sec

Step	Energy (au)
0	-306.556710956
1	-306.556765108
2	-306.556701083
3	-306.556672452
4	-306.556666826
5	-306.556668041
6	-306.556668178
7	-306.556668072
8	-306.556666994
9	-306.556668241
10	-306.556668297
11	-306.556668310
12	-306.556668310
13	-306.556668310
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	8.20625	0.27373103562
b	2.24496	0.07488380512
c	1.92333	0.06415538312

Atom	Symbol	Charge
1	O	-0.389693
2	C	0.439575
3	O	-0.337776
4	C	0.093053
5	C	-0.233767
6	H	0.097300
7	H	0.100937
8	H	0.103335
9	C	-0.323184
10	H	0.147966
11	H	0.157611
12	H	0.144642

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	-131.3923	5.7970
2	A	61.1560	3.0541
3	A	133.1962	0.0698
4	A	203.7727	1.0869
5	A	387.2836	0.1115
6	A	450.6001	1.5370
7	A	586.3395	12.2982
8	A	630.0957	10.3620
9	A	695.3569	11.5708
10	A	792.9432	21.0395
11	A	877.2886	52.4597
12	A	967.5281	30.8037
13	A	982.6277	14.1510
14	A	1023.4571	149.1344
15	A	1071.0701	16.2382
16	A	1168.1797	511.8028
17	A	1185.8123	113.7912
18	A	1348.5280	8.4840
19	A	1397.6338	41.3492
20	A	1429.6773	8.6083
21	A	1466.0163	12.3526
22	A	1475.3921	8.6852
23	A	1691.7981	211.2655
24	A	1843.3404	288.4907
25	A	3042.4742	0.5657
26	A	3097.5349	2.1630
27	A	3150.6942	9.2468
28	A	3150.8861	5.2192
29	A	3164.4534	0.7166
30	A	3253.3309	2.4434
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"