WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H8O2
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-307.658298097 Hartree
ZPE	0.123238 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-307.529889 Hartree
Enthalpy	-307.528945 Hartree
Free Energy	-307.562785 Hartree
Cv	19.488 cal/mol-K
Entropy	71.222 cal/mol-K
Dipole Moment	0.0000 Debye
Server	batch (399758)
CPU time	103.2 sec

Geometry Sequence Energies

Step	Energy
0	-307.633883226
1	-307.655848996
2	-307.658143787
3	-307.658290473
4	-307.658298097
5	-307.658298097
6	-307.658298097
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.042200
2	O	-0.467756
3	C	-0.042200
4	C	-0.042200
5	O	-0.467756
6	C	-0.042200
7	H	0.145998
8	H	0.130079
9	H	0.130079
10	H	0.145998
11	H	0.130079
12	H	0.145998
13	H	0.130079
14	H	0.145998

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	AU	256.0815	1.1393
2	BU	273.1321	18.5423
3	AG	420.2364	0.0000
4	AG	442.4457	0.0000
5	BG	493.5502	0.0000
6	BU	616.9214	13.0868
7	AG	854.6919	0.0000
8	BG	875.6580	0.0000
9	BU	899.4321	65.0440
10	AU	900.3585	19.5343
11	AG	1028.4538	0.0000
12	BU	1075.0707	9.8970
13	AU	1123.8183	7.2628
14	BG	1150.0769	0.0000
15	AU	1156.0734	179.6263
16	AG	1160.2364	0.0000
17	BG	1251.8203	0.0000
18	AU	1295.8994	39.0013
19	BU	1332.0057	9.9562
20	AG	1342.7417	0.0000
21	BG	1377.4888	0.0000
22	AU	1412.6624	29.5241
23	BU	1434.3067	7.5081
24	AG	1445.7955	0.0000
25	BG	1508.3919	0.0000
26	AU	1510.5399	0.0024
27	BU	1518.3360	8.9923
28	AG	1524.2999	0.0000
29	AU	2988.0212	46.6986
30	AG	2995.5951	0.0000
31	BG	2998.5618	0.0000
32	BU	3004.6082	176.8495
33	BG	3106.1784	0.0000
34	AU	3106.1913	98.1728
35	BU	3107.2744	62.1965
36	AG	3108.3184	0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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