WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C3H8O
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-194.428777645 Hartree
ZPE	0.107438 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-194.315846 Hartree
Enthalpy	-194.314902 Hartree
Free Energy	-194.348783 Hartree
Cv	19.080 cal/mol-K
Entropy	71.309 cal/mol-K
Dipole Moment	1.7027 Debye
Server	class (123280)
CPU time	508.7 sec

Step	Energy (au)
0	-194.418905946
1	-194.428348998
2	-194.428730647
3	-194.428775252
4	-194.428777489
5	-194.428777645
6	-194.428777645
7	-194.428777645
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	8.64103	0.28823373535
b	8.03008	0.26785463696
c	4.74998	0.15844227809

Atom	Symbol	Charge
1	C	-0.353901
2	C	0.149332
3	C	-0.412081
4	H	0.104259
5	H	0.116847
6	H	0.127396
7	O	-0.417100
8	H	0.251268
9	H	0.074437
10	H	0.125402
11	H	0.121781
12	H	0.112360

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	217.1713	5.0705
2	A	259.1238	9.0999
3	A	287.8031	104.1439
4	A	363.2092	1.6236
5	A	413.6687	9.7294
6	A	482.0966	6.0997
7	A	817.8193	5.2132
8	A	932.3255	0.1672
9	A	948.1090	6.1544
10	A	955.9419	46.8154
11	A	1082.8081	22.1461
12	A	1152.7540	28.1173
13	A	1185.8868	28.4775
14	A	1277.1642	47.3436
15	A	1373.5539	10.9659
16	A	1393.8900	1.2244
17	A	1411.5175	22.7118
18	A	1425.2344	16.3418
19	A	1482.8439	0.8845
20	A	1487.1700	1.7448
21	A	1497.2475	5.7769
22	A	1508.2594	8.1696
23	A	2966.2542	49.3417
24	A	3016.4774	24.6400
25	A	3031.5517	12.8841
26	A	3075.0854	33.8263
27	A	3089.0315	4.2326
28	A	3097.5869	52.5066
29	A	3103.9195	24.0870
30	A	3824.2300	19.2575
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953