WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C3H9O(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-194.671308085 Hartree
ZPE	0.120265 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-194.545027 Hartree
Enthalpy	-194.544083 Hartree
Free Energy	-194.579041 Hartree
Cv	21.143 cal/mol-K
Entropy	73.575 cal/mol-K
Dipole Moment	2.8604 Debye
Server	batch (390329)
CPU time	914.9 sec

Step	Energy
0	-194.655494373
1	-194.668337885
2	-194.670435416
3	-194.671086672
4	-194.671271753
5	-194.671306747
6	-194.671309342
7	-194.671308699
8	-194.671308279
9	-194.671308085
10	-194.671308085
11	-194.671308085
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	7.66646	0.25572557933
b	7.54200	0.25157404060
c	4.38003	0.14610207439

Atom	Symbol	Charge
1	C	-0.486647
2	C	0.046233
3	C	-0.484939
4	H	0.199793
5	H	0.239315
6	H	0.200732
7	O	-0.609691
8	H	0.497372
9	H	0.494052
10	H	0.246297
11	H	0.224002
12	H	0.195885
13	H	0.237596

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	174.2540	67.2773
2	A	228.2945	0.1313
3	A	266.6442	1.1602
4	A	350.8930	3.7609
5	A	355.3446	5.0094
6	A	428.1588	1.5233
7	A	542.7252	114.3649
8	A	741.9535	266.5116
9	A	868.8065	14.8228
10	A	908.1830	9.1631
11	A	935.8841	1.1061
12	A	962.1513	1.2028
13	A	1108.7974	26.9539
14	A	1186.3104	30.1306
15	A	1231.0048	5.9565
16	A	1343.9069	24.7934
17	A	1396.9852	4.2435
18	A	1439.0200	38.9342
19	A	1451.1875	17.9281
20	A	1495.2682	1.4937
21	A	1505.5077	0.5842
22	A	1516.1910	22.6421
23	A	1526.1428	11.6737
24	A	1690.4925	120.5013
25	A	3060.1119	0.9597
26	A	3065.5859	4.8068
27	A	3128.2009	3.4986
28	A	3132.0851	2.2713
29	A	3141.3169	1.5701
30	A	3158.3225	1.6937
31	A	3168.9710	2.4370
32	A	3592.6903	142.1734
33	A	3688.8780	207.9347
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY