WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C3H9N
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-174.548790655 Hartree
ZPE	0.120799 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-174.422337 Hartree
Enthalpy	-174.421393 Hartree
Free Energy	-174.455897 Hartree
Cv	19.158 cal/mol-K
Entropy	72.619 cal/mol-K
Dipole Moment	1.3093 Debye
Server	class (387617)
CPU time	1192.1 sec

Step	Energy (au)
0	-174.540668096
1	-174.548119824
2	-174.548704421
3	-174.548783932
4	-174.548789850
5	-174.548790606
6	-174.548790655
7	-174.548790655
8	-174.548790655
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	14.07792	0.46958886471
b	4.82700	0.16101138875
c	4.17208	0.13916560903

Atom	Symbol	Charge
1	C	-0.152902
2	C	-0.371643
3	H	0.106565
4	H	0.104553
5	H	0.139822
6	C	-0.125039
7	N	-0.473431
8	H	0.210854
9	H	0.197633
10	H	0.087203
11	H	0.089123
12	H	0.097348
13	H	0.089914

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	138.0475	3.5170
2	A	215.0003	2.3255
3	A	233.0394	36.4920
4	A	319.9838	0.2156
5	A	473.8963	7.1938
6	A	770.2205	17.2826
7	A	819.4911	71.7264
8	A	864.4711	34.9986
9	A	923.3885	20.1618
10	A	984.4886	9.8981
11	A	1040.2686	0.3301
12	A	1097.7520	9.3237
13	A	1125.2410	5.2778
14	A	1236.7119	0.1304
15	A	1305.3203	1.6203
16	A	1330.1909	1.7196
17	A	1382.4251	3.3949
18	A	1404.6683	3.8568
19	A	1424.1597	11.6287
20	A	1486.2499	1.3836
21	A	1493.6847	6.7516
22	A	1510.0290	8.8500
23	A	1512.0434	2.4106
24	A	1658.0486	31.9232
25	A	2947.9676	83.7909
26	A	2999.3640	25.6104
27	A	3022.0407	32.0837
28	A	3029.4560	25.6101
29	A	3041.3864	52.1527
30	A	3076.6631	49.9432
31	A	3104.1669	24.7476
32	A	3488.4694	0.7292
33	A	3566.1255	1.3244
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES