WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C7H10
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-272.703383863 Hartree
ZPE	0.152111 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-272.545444 Hartree
Enthalpy	-272.544499 Hartree
Free Energy	-272.580659 Hartree
Cv	23.240 cal/mol-K
Entropy	76.105 cal/mol-K
Dipole Moment	0.1932 Debye
Server	default (2765615)
CPU time	705.9 sec

Step	Energy
0	-272.699373694
1	-272.703287546
2	-272.703374643
3	-272.703383474
4	-272.703383863
5	-272.703383863
6	-272.703383863
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.96847	0.16573032001
b	2.79621	0.09327152586
c	2.07880	0.06934130411

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	165.9284	0.0054
2	A'	191.7008	0.0535
3	A'	366.7353	1.4872
4	A"	446.8611	1.6691
5	A'	534.3730	1.0169
6	A"	638.9296	0.0340
7	A'	754.5115	34.6155
8	A"	779.3387	4.6092
9	A'	820.9341	5.3844
10	A'	861.1170	9.9284
11	A"	897.2159	0.3525
12	A'	903.8799	2.4864
13	A"	920.4707	0.4388
14	A"	953.6495	0.0636
15	A'	957.4472	0.1359
16	A"	986.1574	0.5491
17	A'	1049.6573	0.0023
18	A"	1053.9160	2.3442
19	A'	1095.2364	1.5070
20	A'	1136.6412	0.5760
21	A"	1165.1161	0.2971
22	A'	1181.7657	0.6940
23	A"	1195.9812	0.0148
24	A"	1243.1682	1.9556
25	A'	1267.4067	3.6597
26	A"	1303.6748	0.2242
27	A"	1332.2891	8.2880
28	A'	1341.6845	3.1845
29	A'	1351.7599	1.8409
30	A"	1358.4275	4.5205
31	A"	1365.6477	0.3299
32	A"	1518.5125	1.1918
33	A'	1519.1244	4.2292
34	A'	1535.6618	1.0191
35	A'	1652.2745	1.6599
36	A'	3036.7004	30.2550
37	A"	3050.7023	24.3214
38	A"	3050.9448	31.5933
39	A'	3051.7858	16.7629
40	A'	3060.4800	49.2249
41	A'	3087.5685	36.0982
42	A"	3096.5760	40.5819
43	A'	3103.3094	81.1998
44	A"	3175.8541	21.5586
45	A'	3207.9425	39.5432
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN