WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H6NO(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-285.995781994 Hartree
ZPE	0.091651 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-285.897196 Hartree
Enthalpy	-285.896252 Hartree
Free Energy	-285.934164 Hartree
Cv	24.452 cal/mol-K
Entropy	79.793 cal/mol-K
Dipole Moment	4.1044 Debye
Server	batch (98030)
CPU time	387.1 sec

Step	Energy
0	-285.973953180
1	-285.991213315
2	-285.994320051
3	-285.995282671
4	-285.995627445
5	-285.995747030
6	-285.995772216
7	-285.995780291
8	-285.995781736
9	-285.995781994
10	-285.995781994
11	-285.995781994
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.88868	0.16306881209
b	2.80593	0.09359575016
c	2.70480	0.09022241647

Atom	Symbol	Charge
1	C	0.387623
2	C	-0.439574
3	H	0.113349
4	H	0.094052
5	H	0.073865
6	C	-0.439574
7	H	0.113349
8	H	0.073865
9	H	0.094052
10	C	0.227309
11	N	-0.579187
12	O	-0.719130

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	156.3987	2.6995
2	A'	183.5336	9.7208
3	A"	244.8597	0.1086
4	A'	281.9750	4.0217
5	A'	334.4153	7.6287
6	A'	356.6761	8.5230
7	A"	401.9825	12.6779
8	A'	461.8426	23.5401
9	A"	557.3880	0.9641
10	A'	600.9912	11.9661
11	A'	800.7166	27.2660
12	A"	819.9100	23.3261
13	A"	983.4323	3.7957
14	A'	1044.9779	12.7066
15	A"	1149.4876	61.0430
16	A'	1152.1079	63.4490
17	A'	1337.6834	182.3160
18	A"	1365.0601	3.5521
19	A'	1383.9899	2.2089
20	A"	1493.9216	0.0012
21	A"	1504.2347	0.0274
22	A'	1504.7734	1.0051
23	A'	1525.3286	1.7542
24	A'	2254.5207	19.7260
25	A"	2986.5274	34.9977
26	A'	2998.3403	93.0702
27	A"	3063.4047	5.4734
28	A'	3072.8034	134.0323
29	A"	3102.8145	48.8348
30	A'	3106.0684	63.2558
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft