WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C5H9O(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-271.151293651 Hartree
ZPE	0.126869 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-271.017702 Hartree
Enthalpy	-271.016758 Hartree
Free Energy	-271.054967 Hartree
Cv	23.185 cal/mol-K
Entropy	80.419 cal/mol-K
Dipole Moment	8.9350 Debye
Server	batch (526653)
CPU time	704.2 sec

Step	Energy
0	-271.104372056
1	-271.138491003
2	-271.145576067
3	-271.151019517
4	-271.151276084
5	-271.151292851
6	-271.151293651
7	-271.151293651
8	-271.151293651
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	20.73085	0.69150672229
b	1.18862	0.03964809548
c	1.14800	0.03829315813

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	-156.7571	0.0285
2	A"	96.9035	0.2964
3	A'	145.8753	0.9472
4	A"	203.5842	2.6872
5	A"	241.0318	1.2482
6	A'	343.6275	1.9395
7	A'	377.3699	11.7912
8	A'	604.2147	6.9042
9	A"	635.3575	35.2840
10	A"	750.1420	0.3514
11	A"	885.3439	0.6451
12	A'	898.6166	6.5046
13	A"	1007.4252	5.5024
14	A'	1035.4412	4.5034
15	A'	1068.7930	7.4388
16	A"	1118.2869	0.7347
17	A'	1147.0722	2.1838
18	A'	1247.1268	72.2012
19	A"	1257.4645	1.8941
20	A'	1281.3546	48.4398
21	A"	1314.0541	2.3719
22	A'	1359.0786	13.9680
23	A'	1383.9828	69.7983
24	A'	1419.0335	18.7292
25	A'	1423.5234	0.1803
26	A'	1519.9046	1.0261
27	A"	1523.8827	2.5398
28	A'	1532.7871	11.2205
29	A'	1544.3525	12.0843
30	A'	1712.5843	506.5225
31	A'	2588.6529	360.3770
32	A"	2844.3650	124.4116
33	A'	2864.4640	206.7366
34	A'	3008.3984	52.6909
35	A'	3015.6883	53.8950
36	A"	3036.9629	35.1842
37	A'	3070.7253	77.9671
38	A"	3083.3091	96.4636
39	A'	3098.4412	81.6782
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE