WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H10
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-234.60675175 Hartree
ZPE	0.142099 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-234.456520 Hartree
Enthalpy	-234.455576 Hartree
Free Energy	-234.498221 Hartree
Cv	27.343 cal/mol-K
Entropy	89.754 cal/mol-K
Dipole Moment	0.1094 Debye
Server	batch (203333)
CPU time	291 sec

Geometry Sequence Energies

Step	Energy
0	-234.605742170
1	-234.606748503
2	-234.606733733
3	-234.606751668
4	-234.606751678
5	-234.606751750
6	-234.606751750
7	-234.606751750
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.573488
2	C	-0.008868
3	C	0.093497
4	C	-0.214174
5	C	-0.433221
6	H	0.152816
7	H	0.140927
8	H	0.150621
9	C	-0.433208
10	H	0.152770
11	H	0.150679
12	H	0.140932
13	H	0.153079
14	H	0.175823
15	H	0.175864
16	H	0.175952

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	11.5844	0.0003
2	A	115.2317	1.7052
3	A	142.7739	3.1845
4	A	240.2736	0.0011
5	A	267.7273	1.1799
6	A	298.0783	4.6752
7	A	310.5943	1.4045
8	A	361.4598	0.2075
9	A	512.4414	0.6054
10	A	536.9894	1.8317
11	A	686.0439	0.0536
12	A	885.4652	0.8772
13	A	942.6384	1.1757
14	A	971.9584	0.0013
15	A	1067.6917	2.0273
16	A	1070.8962	1.6768
17	A	1077.7195	2.9588
18	A	1132.2732	2.2745
19	A	1164.6792	0.6944
20	A	1222.4943	3.1775
21	A	1344.4945	2.1511
22	A	1370.7553	30.1783
23	A	1422.4919	1.8109
24	A	1443.0403	1.6162
25	A	1445.5842	6.6516
26	A	1510.0469	5.8635
27	A	1510.1378	5.8482
28	A	1517.1855	1.3686
29	A	1520.1506	0.7222
30	A	1529.3629	5.1695
31	A	1539.9999	4.2520
32	A	2366.7314	0.2395
33	A	3011.0741	21.5052
34	A	3035.6741	42.1312
35	A	3047.9633	23.8827
36	A	3052.4058	31.9284
37	A	3095.0886	15.2554
38	A	3095.1254	15.2500
39	A	3116.1120	1.1782
40	A	3122.0718	67.4883
41	A	3129.0179	23.1349
42	A	3130.7076	36.1459
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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