WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C4H8O3
Symmetry	C2
Basis	6-311+G(2d,p)
RB3LYP Energy	-382.856432776 Hartree
ZPE	0.120985 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-382.728655 Hartree
Enthalpy	-382.727710 Hartree
Free Energy	-382.765406 Hartree
Cv	24.906 cal/mol-K
Entropy	79.338 cal/mol-K
Dipole Moment	4.0244 Debye
Server	class (270043)
CPU time	1837.1 sec

Geometry Sequence Energies

Step	Energy (au)
0	-382.844445487
1	-382.853804628
2	-382.856060894
3	-382.856379741
4	-382.856424913
5	-382.856431883
6	-382.856432776
7	-382.856432776
8	-382.856432776
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.186848
2	O	-0.204539
3	O	0.019028
4	O	-0.204539
5	C	0.186848
6	H	0.086848
7	C	-0.487770
8	H	0.130272
9	H	0.137824
10	H	0.141004
11	C	-0.487770
12	H	0.141004
13	H	0.130272
14	H	0.137824
15	H	0.086848

Vibrational Modes

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	B	-155.7131	6.5839
2	A	157.9163	0.0049
3	B	201.8963	0.0310
4	A	207.7146	0.0400
5	A	239.8831	0.4358
6	B	337.3609	1.9310
7	B	376.6184	0.8016
8	A	531.3573	5.8152
9	B	578.4141	7.1427
10	A	696.9735	3.2427
11	B	806.7309	10.7714
12	A	816.2733	2.5967
13	A	858.8964	6.1908
14	B	896.9082	2.3431
15	A	961.5478	5.4551
16	B	989.2036	6.5484
17	A	1086.2667	34.4175
18	B	1109.9324	1.3349
19	B	1146.4732	7.3160
20	A	1170.4800	14.3503
21	A	1178.6308	0.2172
22	B	1307.4466	0.4980
23	A	1342.5821	10.7426
24	B	1367.2777	4.8775
25	A	1406.6792	0.1965
26	B	1413.5007	8.3821
27	A	1416.1227	7.9070
28	B	1484.7076	12.6797
29	A	1487.7006	0.0005
30	B	1500.8906	8.9424
31	A	1503.1549	5.2402
32	A	2993.1716	6.1787
33	B	3009.1677	53.1124
34	B	3040.0948	9.8165
35	A	3041.3813	16.2922
36	B	3105.1155	18.4207
37	A	3107.2830	9.5375
38	A	3114.6890	0.0997
39	B	3115.7424	30.6749
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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