WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C3H9N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-174.4778605 Hartree
ZPE	0.121781 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-174.350524 Hartree
Enthalpy	-174.349580 Hartree
Free Energy	-174.383933 Hartree
Cv	18.566 cal/mol-K
Entropy	72.302 cal/mol-K
Dipole Moment	0.9870 Debye
Server	batch (428937)
CPU time	531.3 sec

Step	Energy
0	-174.474456080
1	-174.477428687
2	-174.477702795
3	-174.477848851
4	-174.477857647
5	-174.477860165
6	-174.477860415
7	-174.477860500
8	-174.477860500
9	-174.477860500
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	14.91067	0.49736641473
b	4.92615	0.16431867676
c	4.25383	0.14189249551

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	117.5129	1.5689
2	A	220.3192	0.4647
3	A	258.6921	0.7199
4	A	365.3722	1.8732
5	A	449.8974	16.1188
6	A	786.6609	101.4423
7	A	817.4998	6.0506
8	A	869.1277	1.0102
9	A	1011.8910	1.6530
10	A	1064.9335	6.0379
11	A	1123.2541	0.8644
12	A	1169.7056	8.5751
13	A	1190.0303	38.0194
14	A	1238.2128	4.1922
15	A	1340.3418	6.7315
16	A	1410.7732	17.0188
17	A	1435.2192	14.9903
18	A	1481.9011	0.3649
19	A	1512.4914	7.6328
20	A	1516.1876	3.2754
21	A	1520.0333	2.5950
22	A	1529.7597	2.9967
23	A	1543.3380	0.9218
24	A	1548.6271	7.9313
25	A	2921.9670	80.5884
26	A	2943.1442	114.7323
27	A	3052.5900	17.7137
28	A	3066.6727	31.8742
29	A	3081.8961	32.8738
30	A	3116.1311	57.2334
31	A	3122.7623	22.6621
32	A	3129.9502	37.6733
33	A	3498.7745	1.5619
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG