WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C6H10O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-309.87215689 Hartree
ZPE	0.151232 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-309.714400 Hartree
Enthalpy	-309.713455 Hartree
Free Energy	-309.751032 Hartree
Cv	25.646 cal/mol-K
Entropy	79.087 cal/mol-K
Dipole Moment	1.1042 Debye
Server	batch (569977)
CPU time	2123.7 sec

Step	Energy
0	-309.868224656
1	-309.871955888
2	-309.872135092
3	-309.872155449
4	-309.872156720
5	-309.872156890
6	-309.872156890
7	-309.872156890
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.53252	0.15118859328
b	2.32886	0.07768240787
c	1.63991	0.05470150954

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	135.4069	0.2075
2	A	238.7207	1.2641
3	A	312.8242	4.5012
4	A	386.0046	22.9343
5	A	429.1882	109.0458
6	A	437.3062	27.7099
7	A	473.6192	14.8963
8	A	524.0786	2.7729
9	A	637.4947	4.9920
10	A	789.9882	7.4130
11	A	803.5951	33.0398
12	A	846.7475	9.8891
13	A	873.7135	4.1825
14	A	928.9007	12.2816
15	A	940.7715	5.1775
16	A	987.0895	18.6365
17	A	1060.6889	5.3107
18	A	1090.6593	7.6027
19	A	1110.1483	0.9483
20	A	1167.3360	77.2904
21	A	1183.4516	173.7497
22	A	1205.0139	76.8891
23	A	1251.9420	0.1594
24	A	1275.1254	1.5995
25	A	1304.6683	9.0660
26	A	1361.1073	35.6146
27	A	1385.0239	2.7595
28	A	1389.5127	21.7650
29	A	1399.0625	0.8666
30	A	1452.4144	0.7093
31	A	1499.5664	2.5158
32	A	1508.9793	3.1013
33	A	1513.1629	2.7777
34	A	1523.8441	0.6143
35	A	1748.6396	146.7499
36	A	2993.0974	84.8486
37	A	3020.9168	52.2924
38	A	3028.2708	23.9178
39	A	3035.7933	29.1111
40	A	3044.2135	111.1169
41	A	3064.0594	53.1225
42	A	3079.1680	94.5192
43	A	3083.8971	95.7882
44	A	3142.0203	46.3500
45	A	3715.7921	34.5473
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown