All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at CISD/6-31G

Rotational Constants (cm^-1) from geometry optimized at CISD/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at CISD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-234.609916
Energy at 298.15K	-234.624441
Nuclear repulsion energy	254.630019

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CISD/6-31G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3160	2964	133.30
2	A	3147	2951	0.00
3	A	3127	2932	8.63
4	A	3109	2916	0.00
5	A	3099	2906	53.51
6	A	3093	2900	0.00
7	A	1619	1519	0.00
8	A	1611	1511	11.45
9	A	1592	1493	0.00
10	A	1459	1368	0.00
11	A	1445	1356	0.14
12	A	1435	1346	0.20
13	A	1368	1283	0.00
14	A	1336	1253	0.00
15	A	1326	1244	0.55
16	A	1114	1044	0.34
17	A	1087	1020	0.00
18	A	1001	939	0.00
19	A	960	900	0.03
20	A	835	783	0.00
21	A	827	775	2.04
22	A	489	459	0.00
23	A	450	422	0.27
24	A	287	269	0.00
25	A	125	117	0.02
26	B	3151	2955	74.19
27	B	3141	2946	64.27
28	B	3130	2935	51.98
29	B	3106	2912	71.31
30	B	3090	2898	14.52
31	B	3088	2896	26.97
32	B	1602	1503	3.68
33	B	1597	1498	2.94
34	B	1594	1495	0.47
35	B	1473	1382	0.36
36	B	1471	1379	0.14
37	B	1447	1357	0.59
38	B	1376	1291	1.76
39	B	1251	1174	2.48
40	B	1229	1152	0.00
41	B	1174	1101	0.02
42	B	1157	1085	0.00
43	B	1081	1014	1.82
44	B	905	848	2.06
45	B	897	841	1.14
46	B	809	758	1.63
47	B	581	545	0.66
48	B	232	218	0.04

Unscaled Zero Point Vibrational Energy (zpe) 38840.8 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 36424.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CISD/6-31G

A	B	C
0.14515	0.13730	0.08382

See section I.F.4 to change rotational constant units

Geometric Data calculated at CISD/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.228	-0.665	0.389
C2	0.000	1.534	-0.000
C3	1.228	-0.666	-0.389
C4	1.228	0.665	0.389
C5	-0.000	-1.534	-0.000
C6	-1.228	0.666	-0.389
H7	-1.205	-0.447	1.464
H8	-0.261	2.190	0.838
H9	2.154	-1.221	-0.205
H10	1.205	0.447	1.464
H11	0.261	-2.190	0.838
H12	-2.154	1.221	-0.205
H13	-2.154	-1.220	0.205
H14	0.262	2.189	-0.839
H15	1.206	-0.447	-1.464
H16	2.154	1.220	0.205
H17	-0.262	-2.189	-0.839
H18	-1.206	0.447	-1.464

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5490	2.5765	2.7935	1.5537	1.5415	1.0972	3.0480	3.4783	2.8834	2.1779	2.1834	1.0951	3.4460	3.0669	3.8766	2.1828	2.1611
C2	2.5490		2.5490	1.5537	3.0681	1.5538	2.7425	1.0961	3.5028	2.1860	3.8261	2.1862	3.5029	1.0961	2.7424	2.1862	3.8253	2.1860
C3	2.5765	2.5490		1.5415	1.5538	2.7938	3.0664	3.4463	1.0951	2.1612	2.1829	3.8770	3.4785	3.0472	1.0972	2.1834	2.1779	2.8843
C4	2.7935	1.5537	1.5415		2.5490	2.5765	2.8834	2.1779	2.1834	1.0972	3.0480	3.4783	3.8766	2.1828	2.1611	1.0951	3.4460	3.0669
C5	1.5537	3.0681	1.5538	2.5490		2.5490	2.1860	3.8261	2.1862	2.7425	1.0961	3.5028	2.1862	3.8253	2.1860	3.5029	1.0961	2.7424
C6	1.5415	1.5538	2.7938	2.5765	2.5490		2.1612	2.1829	3.8770	3.0664	3.4463	1.0951	2.1834	2.1779	2.8843	3.4785	3.0472	1.0972
H7	1.0972	2.7425	3.0664	2.8834	2.1860	2.1612		2.8699	3.8298	2.5710	2.3622	2.5427	1.7557	3.7954	3.7930	3.9559	3.0383	3.0611
H8	3.0480	1.0961	3.4463	2.1779	3.8261	2.1829	2.8699		4.3072	2.3622	4.4109	2.3685	3.9517	1.7571	3.7953	2.6780	4.6892	3.0381
H9	3.4783	3.5028	1.0951	2.1834	2.1862	3.8770	3.8298	4.3072		2.5427	2.3685	4.9516	4.3273	3.9510	1.7557	2.4756	2.6785	3.9569
H10	2.8834	2.1860	2.1612	1.0972	2.7425	3.0664	2.5710	2.3622	2.5427		2.8699	3.8298	3.9559	3.0383	3.0611	1.7557	3.7954	3.7930
H11	2.1779	3.8261	2.1829	3.0480	1.0961	3.4463	2.3622	4.4109	2.3685	2.8699		4.3072	2.6780	4.6892	3.0381	3.9517	1.7571	3.7953
H12	2.1834	2.1862	3.8770	3.4783	3.5028	1.0951	2.5427	2.3685	4.9516	3.8298	4.3072		2.4756	2.6785	3.9569	4.3273	3.9510	1.7557
H13	1.0951	3.5029	3.4785	3.8766	2.1862	2.1834	1.7557	3.9517	4.3273	3.9559	2.6780	2.4756		4.3071	3.8307	4.9515	2.3687	2.5426
H14	3.4460	1.0961	3.0472	2.1828	3.8253	2.1779	3.7954	1.7571	3.9510	3.0383	4.6892	2.6785	4.3071		2.8688	2.3687	4.4089	2.3618
H15	3.0669	2.7424	1.0972	2.1611	2.1860	2.8843	3.7930	3.7953	1.7557	3.0611	3.0381	3.9569	3.8307	2.8688		2.5426	2.3618	2.5726
H16	3.8766	2.1862	2.1834	1.0951	3.5029	3.4785	3.9559	2.6780	2.4756	1.7557	3.9517	4.3273	4.9515	2.3687	2.5426		4.3071	3.8307
H17	2.1828	3.8253	2.1779	3.4460	1.0961	3.0472	3.0383	4.6892	2.6785	3.7954	1.7571	3.9510	2.3687	4.4089	2.3618	4.3071		2.8688
H18	2.1611	2.1860	2.8843	3.0669	2.7424	1.0972	3.0611	3.0381	3.9569	3.7930	3.7953	1.7557	2.5426	2.3618	2.5726	3.8307	2.8688

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	56.011		C1	C5	H11	109.338
C1	C5	H17	109.718		C1	C6	C3	65.707
C1	C6	H12	110.673		C1	C6	H18	108.808
C2	C4	C3	110.877		C2	C4	H10	109.904
C2	C4	H16	110.043		C2	C5	H11	126.754
C2	C5	H17	126.688		C3	C4	H10	108.811
C3	C4	H16	110.672		C3	C6	H12	170.000
C3	C6	H18	83.536		C4	C2	C5	56.011
C4	C2	H8	109.338		C4	C2	H14	109.718
C4	C3	C6	65.707		C4	C3	H9	110.673
C4	C3	H15	108.808		C5	C1	C6	110.877
C5	C1	H7	109.904		C5	C1	H13	110.043
C5	C2	H8	126.754		C5	C2	H14	126.688
C6	C1	H7	108.811		C6	C1	H13	110.672
C6	C3	H9	170.000		C6	C3	H15	83.536
H7	C1	H13	106.427		H8	C2	H14	106.557
H9	C3	H15	106.428		H10	C4	H16	106.427
H11	C5	H17	106.557		H12	C6	H18	106.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability