WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C3H9NO
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-249.781604781 Hartree
ZPE	0.125638 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-249.649346 Hartree
Enthalpy	-249.648402 Hartree
Free Energy	-249.685750 Hartree
Cv	22.331 cal/mol-K
Entropy	78.605 cal/mol-K
Dipole Moment	1.0797 Debye
Server	class (386983)
CPU time	825.6 sec

Step	Energy (au)
0	-249.781593833
1	-249.781603393
2	-249.781604616
3	-249.781604748
4	-249.781604781
5	-249.781604781
6	-249.781604781
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	12.94652	0.43184942298
b	2.56067	0.08541475717
c	2.32702	0.07762103208

Atom	Symbol	Charge
1	N	-0.294060
2	C	-0.064886
3	C	-0.155387
4	O	-0.455740
5	H	0.266622
6	C	-0.226179
7	H	0.111077
8	H	0.106931
9	H	0.093216
10	H	0.213672
11	H	0.101659
12	H	0.111637
13	H	0.098365
14	H	0.093073

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	107.8051	6.8614
2	A	150.6786	0.8053
3	A	230.9382	79.6408
4	A	244.1927	37.2797
5	A	285.4426	4.8290
6	A	360.8318	2.1840
7	A	528.9876	9.1307
8	A	792.6556	90.9336
9	A	865.7488	12.5235
10	A	907.5635	18.0332
11	A	1016.1943	7.8637
12	A	1058.0173	88.3115
13	A	1084.6166	4.1923
14	A	1133.9170	17.4739
15	A	1151.9115	26.4169
16	A	1184.9045	6.4856
17	A	1247.6313	6.8531
18	A	1273.3403	28.9822
19	A	1313.6881	19.6619
20	A	1389.5322	6.6717
21	A	1445.0421	1.7258
22	A	1457.8533	2.5953
23	A	1486.3091	18.4289
24	A	1492.6862	0.7217
25	A	1503.1395	9.1626
26	A	1506.2387	7.6546
27	A	1517.6667	17.6781
28	A	2917.7781	60.4696
29	A	2931.9848	123.6921
30	A	2993.2128	49.6526
31	A	3030.3852	45.1066
32	A	3036.2015	53.4213
33	A	3041.9584	36.0907
34	A	3089.9747	29.8213
35	A	3522.2144	7.7891
36	A	3847.3868	39.0569
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Change starts when someone sees the next step. -- William Drayton