WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C3H7NO
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-248.522598365 Hartree
ZPE	0.101846 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-248.415573 Hartree
Enthalpy	-248.414628 Hartree
Free Energy	-248.449014 Hartree
Cv	17.272 cal/mol-K
Entropy	72.370 cal/mol-K
Dipole Moment	3.7876 Debye
Server	batch (556396)
CPU time	413.6 sec

Step	Energy
0	-248.496002356
1	-248.521115453
2	-248.522548746
3	-248.522595914
4	-248.522598365
5	-248.522598365
6	-248.522598365
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	9.94691	0.33179320342
b	3.86537	0.12893486467
c	2.88405	0.09620155288

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	-85.3674	7.7847
2	A"	-83.0102	2.9902
3	A"	134.5141	19.6176
4	A'	255.7316	5.6873
5	A"	333.4257	65.2051
6	A'	419.7099	8.9013
7	A"	617.2795	0.0754
8	A'	630.9536	5.3485
9	A'	882.6296	3.8907
10	A'	978.4826	11.1385
11	A"	1062.6891	5.3093
12	A'	1115.8782	3.8442
13	A"	1167.5675	0.0393
14	A'	1204.9782	0.7604
15	A'	1292.6510	81.6418
16	A'	1413.2345	17.3826
17	A'	1476.9340	22.4356
18	A'	1501.1201	26.8693
19	A"	1505.5405	4.1487
20	A"	1514.1307	8.7562
21	A'	1537.4093	29.1224
22	A'	1565.8607	170.7485
23	A'	1793.8454	224.9948
24	A'	3053.2731	7.0019
25	A'	3058.2595	40.5051
26	A"	3111.7442	14.2613
27	A"	3114.2255	27.5845
28	A'	3150.4298	20.5197
29	A'	3176.5548	6.9722
30	A'	3636.1084	18.8270
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON