WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C3H9N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-174.487267882 Hartree
ZPE	0.121479 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-174.360263 Hartree
Enthalpy	-174.359318 Hartree
Free Energy	-174.393239 Hartree
Cv	19.470 cal/mol-K
Entropy	71.391 cal/mol-K
Dipole Moment	1.3532 Debye
Server	batch (390322)
CPU time	201.9 sec

Step	Energy
0	-174.484325624
1	-174.487163807
2	-174.487258989
3	-174.487266904
4	-174.487267882
5	-174.487267882
6	-174.487267882
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	8.31706	0.27742725936
b	7.92132	0.26422679386
c	4.63587	0.15463597820

Atom	Symbol	Charge
1	C	-0.433146
2	C	0.043345
3	C	-0.433146
4	H	0.132763
5	H	0.138398
6	H	0.155256
7	N	-0.712508
8	H	0.289740
9	H	0.289740
10	H	0.103140
11	H	0.138398
12	H	0.132763
13	H	0.155256

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	216.2963	5.9388
2	A'	264.7607	0.2102
3	A"	298.3001	40.5460
4	A'	363.8749	0.1175
5	A"	404.9041	6.5739
6	A'	476.5605	11.3949
7	A'	823.5896	2.1846
8	A'	881.7924	127.6218
9	A"	941.7528	0.2560
10	A"	972.5076	0.1945
11	A'	1007.2453	6.5431
12	A"	1045.8728	1.4936
13	A'	1172.9282	20.5841
14	A'	1217.1224	5.3507
15	A"	1282.9803	0.0338
16	A'	1396.0670	23.1618
17	A"	1411.2785	0.6966
18	A"	1438.7142	15.0836
19	A'	1444.6509	10.4617
20	A"	1515.4861	0.3261
21	A"	1519.7585	0.0696
22	A'	1525.5854	3.6715
23	A'	1539.7842	4.2777
24	A'	1696.9403	30.0111
25	A'	2928.2227	89.3421
26	A"	3040.8157	46.0724
27	A'	3045.6001	3.3125
28	A"	3104.5875	20.4147
29	A'	3107.3673	54.2870
30	A"	3122.0642	0.3106
31	A'	3128.2637	61.5334
32	A'	3451.5347	4.0185
33	A"	3535.9258	2.1150
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774