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	-174.549350037 Hartree
ZPE	0.120751 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-174.422887 Hartree
Enthalpy	-174.421943 Hartree
Free Energy	-174.456531 Hartree
Cv	19.212 cal/mol-K
Entropy	72.795 cal/mol-K
Dipole Moment	1.2566 Debye
Server	class (387618)
CPU time	1066.2 sec

Step	Energy (au)
0	-174.549182122
1	-174.549321707
2	-174.549341085
3	-174.549347700
4	-174.549349718
5	-174.549350037
6	-174.549350037
7	-174.549350037
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	25.35074	0.84560966507
b	3.70660	0.12363886753
c	3.47107	0.11578243239

Atom	Symbol	Charge
1	C	-0.047495
2	C	-0.427769
3	H	0.114743
4	H	0.110414
5	H	0.111784
6	C	-0.165282
7	N	-0.476079
8	H	0.212526
9	H	0.197883
10	H	0.084811
11	H	0.091461
12	H	0.082583
13	H	0.110421

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	124.8783	2.6212
2	A	220.4930	14.1863
3	A	244.5661	13.6158
4	A	282.5535	13.9715
5	A	452.2650	7.2560
6	A	760.6145	5.2554
7	A	830.9237	110.4884
8	A	871.2253	3.0789
9	A	912.2299	29.6370
10	A	1022.5660	4.9422
11	A	1050.0308	0.6893
12	A	1077.9699	12.9008
13	A	1157.0687	3.8997
14	A	1238.6865	0.2253
15	A	1295.3001	2.7212
16	A	1331.4202	2.8572
17	A	1357.3929	0.4011
18	A	1413.0075	0.4521
19	A	1428.3887	11.4070
20	A	1492.5152	1.2272
21	A	1500.4671	7.8305
22	A	1504.1745	2.9523
23	A	1519.4178	4.6111
24	A	1659.6282	34.1901
25	A	2936.6613	76.9979
26	A	3002.1011	17.7692
27	A	3019.0583	28.7817
28	A	3032.2770	39.8198
29	A	3050.0818	10.7308
30	A	3077.8935	66.6605
31	A	3084.9181	37.6951
32	A	3488.0252	0.8681
33	A	3564.6616	0.9940
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR