WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C4H6O2
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-306.574921572 Hartree
ZPE	0.093708 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-306.474348 Hartree
Enthalpy	-306.473404 Hartree
Free Energy	-306.512403 Hartree
Cv	22.647 cal/mol-K
Entropy	82.082 cal/mol-K
Dipole Moment	1.8504 Debye
Server	class (263045)
CPU time	1123.8 sec

Step	Energy (au)
0	-306.539633420
1	-306.570058362
2	-306.574769115
3	-306.574911033
4	-306.574920945
5	-306.574921572
6	-306.574921572
7	-306.574921572
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	9.42101	0.31425106765
b	2.23263	0.07447252059
c	1.82524	0.06088345291

Atom	Symbol	Charge
1	C	-0.486490
2	C	0.634885
3	O	-0.379821
4	C	0.256819
5	C	-0.361691
6	H	0.101198
7	H	0.100219
8	H	0.143189
9	O	-0.450879
10	H	0.150074
11	H	0.146249
12	H	0.146249

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A"	68.9163	0.4434
2	A"	85.7038	0.6765
3	A"	149.6255	5.3405
4	A'	215.2279	7.7992
5	A'	406.1467	3.6853
6	A'	455.1324	2.3169
7	A"	595.4221	5.7591
8	A'	644.4296	8.4446
9	A"	723.1405	4.4305
10	A'	852.6082	17.6888
11	A"	900.6884	52.8994
12	A'	983.5411	5.1120
13	A"	997.3122	25.8709
14	A'	1040.4940	102.4104
15	A"	1067.7501	6.5691
16	A'	1164.4792	191.2081
17	A'	1234.0505	494.7895
18	A'	1322.0365	13.8186
19	A'	1401.8021	49.5069
20	A'	1428.4971	0.2792
21	A'	1471.1853	15.0175
22	A"	1477.0591	8.7963
23	A'	1704.0821	77.7723
24	A'	1805.1256	312.2070
25	A'	3049.5372	1.2091
26	A"	3106.6564	3.4156
27	A'	3156.1761	5.8098
28	A'	3159.0912	0.2636
29	A'	3215.1767	9.1395
30	A'	3252.0264	2.8965
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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