WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C3H6O2
Symmetry	C2
Basis	6-311+G(2d,p)
RB3LYP Energy	-268.42979407 Hartree
ZPE	0.089929 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-268.334689 Hartree
Enthalpy	-268.333745 Hartree
Free Energy	-268.366815 Hartree
Cv	19.518 cal/mol-K
Entropy	69.602 cal/mol-K
Dipole Moment	0.0980 Debye
Server	class (106045)
CPU time	575.9 sec

Step	Energy (au)
0	-268.333117257
1	-268.373498409
2	-268.405682732
3	-268.418743083
4	-268.428495788
5	-268.429660764
6	-268.429691849
7	-268.429791417
8	-268.429793724
9	-268.429794070
10	-268.429794070
11	-268.429794070
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	7.01502	0.23399587991
b	5.55019	0.18513441055
c	4.23221	0.14117132993

Atom	Symbol	Charge
1	C	-0.135132
2	C	-0.135132
3	C	0.272559
4	O	-0.475854
5	H	0.273147
6	O	-0.475854
7	H	0.273147
8	H	0.099725
9	H	0.101833
10	H	0.099725
11	H	0.101833

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	333.8379	14.5677
2	B	346.8263	97.6936
3	B	374.6341	6.6000
4	A	387.2958	29.9856
5	B	505.8092	28.2696
6	A	517.1875	105.8780
7	A	718.7370	0.7546
8	B	780.4052	1.3293
9	A	911.8202	2.1661
10	B	929.6089	73.4042
11	B	942.5214	20.4437
12	A	968.4442	19.2988
13	A	1030.6978	22.2227
14	B	1078.5839	0.5305
15	A	1183.0164	1.9253
16	A	1216.4243	111.1994
17	B	1259.7137	133.7914
18	B	1352.8995	96.7188
19	A	1393.0776	14.3699
20	B	1449.9124	3.4816
21	A	1513.0079	37.3772
22	B	3133.2030	13.9517
23	A	3135.1993	1.1601
24	A	3218.0756	0.0581
25	B	3230.9108	7.5964
26	B	3780.1224	36.6178
27	A	3782.2739	17.9943
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower