WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C5H7(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-194.637645586 Hartree
ZPE	0.100505 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-194.531113 Hartree
Enthalpy	-194.530169 Hartree
Free Energy	-194.565824 Hartree
Cv	20.718 cal/mol-K
Entropy	75.042 cal/mol-K
Dipole Moment	8.8106 Debye
Server	batch (390327)
CPU time	1144.9 sec

Step	Energy
0	-194.628968762
1	-194.637242460
2	-194.637625582
3	-194.637643992
4	-194.637645431
5	-194.637645586
6	-194.637645586
7	-194.637645586
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	8.02675	0.26774356011
b	3.98860	0.13304537501
c	2.92436	0.09754614974

Atom	Symbol	Charge
1	C	-0.137677
2	C	-0.406006
3	H	0.120522
4	H	0.117181
5	H	0.067038
6	C	-0.406006
7	H	0.120522
8	H	0.067038
9	H	0.117181
10	C	-0.113682
11	C	-0.615625
12	H	0.069515

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	178.5453	11.6831
2	A'	215.6468	7.6801
3	A"	248.6969	0.0393
4	A'	289.1085	1.3898
5	A'	352.5569	2.5969
6	A"	506.1816	3.9947
7	A'	514.4542	5.1080
8	A'	765.8080	2.2366
9	A"	917.1649	0.1035
10	A'	931.1844	3.5089
11	A"	940.0626	1.6162
12	A'	1118.1708	1.8410
13	A"	1122.4783	6.9769
14	A'	1183.8532	13.0701
15	A'	1343.6295	58.8056
16	A"	1347.6213	14.9188
17	A"	1395.7587	0.7403
18	A'	1416.1853	0.6157
19	A"	1505.7413	0.0011
20	A"	1515.6675	0.5956
21	A'	1515.7773	0.4335
22	A'	1534.5005	1.6429
23	A'	2081.2838	73.0433
24	A'	2867.9664	122.4616
25	A"	2973.0534	34.1134
26	A'	2985.6388	237.9646
27	A"	3066.2718	19.4185
28	A'	3072.6329	104.6800
29	A"	3103.8248	42.8968
30	A'	3106.9768	67.1958
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS"