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	-234.891052
Energy at 298.15K	-234.905613
Nuclear repulsion energy	256.973822

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	3217	2979	122.46
2	A	3203	2966	0.00
3	A	3187	2951	7.49
4	A	3167	2932	0.00
5	A	3158	2924	52.43
6	A	3153	2919	0.00
7	A	1626	1505	0.00
8	A	1609	1490	10.37
9	A	1589	1471	0.00
10	A	1484	1374	0.00
11	A	1458	1350	0.07
12	A	1422	1316	0.41
13	A	1373	1271	0.00
14	A	1347	1247	0.00
15	A	1333	1234	0.39
16	A	1122	1039	0.33
17	A	1096	1015	0.00
18	A	1000	926	0.00
19	A	959	887	0.02
20	A	857	793	0.00
21	A	827	766	1.79
22	A	489	453	0.00
23	A	449	416	0.23
24	A	293	271	0.00
25	A	131	121	0.02
26	B	3209	2971	66.51
27	B	3200	2963	58.03
28	B	3189	2952	46.03
29	B	3164	2929	69.87
30	B	3150	2916	12.44
31	B	3148	2915	28.67
32	B	1606	1487	2.96
33	B	1600	1482	2.17
34	B	1589	1471	0.17
35	B	1471	1362	1.12
36	B	1471	1362	0.31
37	B	1468	1359	0.89
38	B	1383	1280	1.69
39	B	1253	1160	2.43
40	B	1223	1133	0.07
41	B	1187	1099	0.01
42	B	1173	1086	0.01
43	B	1081	1000	1.47
44	B	928	859	1.48
45	B	921	852	0.87
46	B	807	747	1.34
47	B	580	537	0.59
48	B	247	229	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39297.4 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 36381.5 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
0.14787	0.14010	0.08556

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	-1.216	-0.658	0.386
C2	0.000	1.517	-0.000
C3	1.216	-0.658	-0.386
C4	1.216	0.658	0.386
C5	-0.000	-1.517	-0.000
C6	-1.216	0.658	-0.386
H7	-1.192	-0.438	1.455
H8	-0.260	2.172	0.833
H9	2.138	-1.211	-0.209
H10	1.192	0.438	1.455
H11	0.260	-2.172	0.833
H12	-2.138	1.211	-0.209
H13	-2.138	-1.211	0.210
H14	0.260	2.171	-0.833
H15	1.192	-0.438	-1.455
H16	2.138	1.211	0.210
H17	-0.260	-2.171	-0.833
H18	-1.192	0.438	-1.455

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5210	2.5506	2.7639	1.5378	1.5250	1.0916	3.0194	3.4505	2.8528	2.1605	2.1671	1.0900	3.4154	3.0389	3.8429	2.1655	2.1423
C2	2.5210		2.5209	1.5378	3.0339	1.5378	2.7129	1.0907	3.4720	2.1685	3.7902	2.1700	3.4721	1.0907	2.7128	2.1699	3.7897	2.1686
C3	2.5506	2.5209		1.5250	1.5378	2.7642	3.0386	3.4155	1.0900	2.1423	2.1656	3.8430	3.4506	3.0188	1.0916	2.1671	2.1605	2.8533
C4	2.7639	1.5378	1.5250		2.5210	2.5506	2.8528	2.1605	2.1671	1.0916	3.0194	3.4505	3.8429	2.1655	2.1423	1.0900	3.4154	3.0389
C5	1.5378	3.0339	1.5378	2.5210		2.5209	2.1685	3.7902	2.1700	2.7129	1.0907	3.4720	2.1699	3.7897	2.1686	3.4721	1.0907	2.7128
C6	1.5250	1.5378	2.7642	2.5506	2.5209		2.1423	2.1656	3.8430	3.0386	3.4155	1.0900	2.1671	2.1605	2.8533	3.4506	3.0188	1.0916
H7	1.0916	2.7129	3.0386	2.8528	2.1685	2.1423		2.8399	3.8020	2.5396	2.3454	2.5264	1.7445	3.7618	3.7620	3.9189	3.0180	3.0388
H8	3.0194	1.0907	3.4155	2.1605	3.7902	2.1656	2.8399		4.2749	2.3454	4.3740	2.3528	3.9186	1.7454	3.7617	2.6573	4.6510	3.0180
H9	3.4505	3.4720	1.0900	2.1671	2.1700	3.8430	3.8020	4.2749		2.5264	2.3528	4.9141	4.2965	3.9181	1.7445	2.4574	2.6576	3.9194
H10	2.8528	2.1685	2.1423	1.0916	2.7129	3.0386	2.5396	2.3454	2.5264		2.8399	3.8020	3.9189	3.0180	3.0388	1.7445	3.7618	3.7620
H11	2.1605	3.7902	2.1656	3.0194	1.0907	3.4155	2.3454	4.3740	2.3528	2.8399		4.2749	2.6573	4.6510	3.0180	3.9186	1.7454	3.7617
H12	2.1671	2.1700	3.8430	3.4505	3.4720	1.0900	2.5264	2.3528	4.9141	3.8020	4.2749		2.4574	2.6576	3.9194	4.2965	3.9181	1.7445
H13	1.0900	3.4721	3.4506	3.8429	2.1699	2.1671	1.7445	3.9186	4.2965	3.9189	2.6573	2.4574		4.2748	3.8026	4.9140	2.3529	2.5263
H14	3.4154	1.0907	3.0188	2.1655	3.7897	2.1605	3.7618	1.7454	3.9181	3.0180	4.6510	2.6576	4.2748		2.8391	2.3529	4.3727	2.3451
H15	3.0389	2.7128	1.0916	2.1423	2.1686	2.8533	3.7620	3.7617	1.7445	3.0388	3.0180	3.9194	3.8026	2.8391		2.5263	2.3451	2.5406
H16	3.8429	2.1699	2.1671	1.0900	3.4721	3.4506	3.9189	2.6573	2.4574	1.7445	3.9186	4.2965	4.9140	2.3529	2.5263		4.2748	3.8026
H17	2.1655	3.7897	2.1605	3.4154	1.0907	3.0188	3.0180	4.6510	2.6576	3.7618	1.7454	3.9181	2.3529	4.3727	2.3451	4.2748		2.8391
H18	2.1423	2.1686	2.8533	3.0389	2.7128	1.0916	3.0388	3.0180	3.9194	3.7620	3.7617	1.7445	2.5263	2.3451	2.5406	3.8026	2.8391

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	56.030		C1	C5	H11	109.388
C1	C5	H17	109.778		C1	C6	C3	65.766
C1	C6	H12	110.835		C1	C6	H18	108.781
C2	C4	C3	110.788		C2	C4	H10	109.962
C2	C4	H16	110.167		C2	C5	H11	126.880
C2	C5	H17	126.835		C3	C4	H10	108.784
C3	C4	H16	110.834		C3	C6	H12	170.334
C3	C6	H18	83.429		C4	C2	C5	56.030
C4	C2	H8	109.388		C4	C2	H14	109.778
C4	C3	C6	65.766		C4	C3	H9	110.835
C4	C3	H15	108.781		C5	C1	C6	110.788
C5	C1	H7	109.962		C5	C1	H13	110.167
C5	C2	H8	126.880		C5	C2	H14	126.835
C6	C1	H7	108.784		C6	C1	H13	110.834
C6	C3	H9	170.334		C6	C3	H15	83.429
H7	C1	H13	106.192		H8	C2	H14	106.284
H9	C3	H15	106.193		H10	C4	H16	106.192
H11	C5	H17	106.284		H12	C6	H18	106.193

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability