All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at CID/6-311G*

Rotational Constants (cm^-1) from geometry optimized at CID/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-234.959266
Energy at 298.15K	-234.973826
Nuclear repulsion energy	257.027355

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 CID/6-311G*

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	3203	2976	139.87
2	A	3188	2962	0.00
3	A	3171	2946	9.59
4	A	3152	2929	0.00
5	A	3144	2921	57.06
6	A	3137	2915	0.00
7	A	1612	1498	0.00
8	A	1596	1482	13.59
9	A	1575	1463	0.00
10	A	1473	1369	0.00
11	A	1446	1343	0.21
12	A	1410	1310	0.55
13	A	1369	1272	0.00
14	A	1342	1246	0.00
15	A	1329	1235	0.47
16	A	1115	1036	0.43
17	A	1090	1013	0.00
18	A	992	921	0.00
19	A	953	885	0.00
20	A	852	791	0.00
21	A	820	761	2.54
22	A	486	452	0.00
23	A	446	414	0.28
24	A	292	272	0.00
25	A	133	123	0.04
26	B	3195	2968	75.09
27	B	3185	2959	63.97
28	B	3173	2948	49.89
29	B	3149	2926	76.42
30	B	3134	2912	16.74
31	B	3133	2911	31.75
32	B	1591	1478	5.46
33	B	1586	1474	4.46
34	B	1575	1463	0.49
35	B	1461	1358	0.44
36	B	1459	1356	0.09
37	B	1457	1354	0.00
38	B	1379	1281	2.21
39	B	1244	1156	2.13
40	B	1216	1129	0.16
41	B	1180	1096	0.03
42	B	1170	1087	0.02
43	B	1072	996	1.92
44	B	922	856	2.12
45	B	916	851	1.37
46	B	797	741	1.55
47	B	574	533	0.51
48	B	242	225	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39066.7 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 36296.9 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 CID/6-311G*

A	B	C
0.14793	0.14009	0.08558

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

Geometric Data calculated at CID/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.215	-0.657	0.386
C2	0.000	1.517	-0.000
C3	1.215	-0.658	-0.386
C4	1.215	0.657	0.386
C5	-0.000	-1.517	-0.000
C6	-1.215	0.658	-0.386
H7	-1.193	-0.439	1.454
H8	-0.260	2.171	0.831
H9	2.137	-1.210	-0.210
H10	1.193	0.439	1.454
H11	0.260	-2.171	0.831
H12	-2.137	1.210	-0.210
H13	-2.137	-1.210	0.210
H14	0.261	2.171	-0.832
H15	1.193	-0.439	-1.454
H16	2.137	1.210	0.210
H17	-0.261	-2.171	-0.832
H18	-1.193	0.439	-1.454

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5211	2.5503	2.7634	1.5378	1.5251	1.0905	3.0188	3.4491	2.8532	2.1603	2.1661	1.0888	3.4149	3.0389	3.8411	2.1647	2.1424
C2	2.5211		2.5210	1.5378	3.0344	1.5379	2.7138	1.0896	3.4709	2.1680	3.7901	2.1690	3.4710	1.0896	2.7136	2.1689	3.7896	2.1681
C3	2.5503	2.5210		1.5251	1.5379	2.7636	3.0386	3.4150	1.0888	2.1424	2.1648	3.8413	3.4492	3.0183	1.0905	2.1661	2.1603	2.8537
C4	2.7634	1.5378	1.5251		2.5211	2.5503	2.8532	2.1603	2.1661	1.0905	3.0188	3.4491	3.8411	2.1647	2.1424	1.0888	3.4149	3.0389
C5	1.5378	3.0344	1.5379	2.5211		2.5210	2.1680	3.7901	2.1690	2.7138	1.0896	3.4709	2.1689	3.7896	2.1681	3.4710	1.0896	2.7136
C6	1.5251	1.5379	2.7636	2.5503	2.5210		2.1424	2.1648	3.8413	3.0386	3.4150	1.0888	2.1661	2.1603	2.8537	3.4492	3.0183	1.0905
H7	1.0905	2.7138	3.0386	2.8532	2.1680	2.1424		2.8410	3.8011	2.5416	2.3452	2.5257	1.7419	3.7617	3.7618	3.9181	3.0160	3.0381
H8	3.0188	1.0896	3.4150	2.1603	3.7901	2.1648	2.8410		4.2735	2.3452	4.3739	2.3516	3.9168	1.7432	3.7616	2.6563	4.6500	3.0159
H9	3.4491	3.4709	1.0888	2.1661	2.1690	3.8413	3.8011	4.2735		2.5257	2.3516	4.9112	4.2941	3.9163	1.7419	2.4560	2.6566	3.9186
H10	2.8532	2.1680	2.1424	1.0905	2.7138	3.0386	2.5416	2.3452	2.5257		2.8410	3.8011	3.9181	3.0160	3.0381	1.7419	3.7617	3.7618
H11	2.1603	3.7901	2.1648	3.0188	1.0896	3.4150	2.3452	4.3739	2.3516	2.8410		4.2735	2.6563	4.6500	3.0159	3.9168	1.7432	3.7616
H12	2.1661	2.1690	3.8413	3.4491	3.4709	1.0888	2.5257	2.3516	4.9112	3.8011	4.2735		2.4560	2.6566	3.9186	4.2941	3.9163	1.7419
H13	1.0888	3.4710	3.4492	3.8411	2.1689	2.1661	1.7419	3.9168	4.2941	3.9181	2.6563	2.4560		4.2734	3.8016	4.9111	2.3516	2.5257
H14	3.4149	1.0896	3.0183	2.1647	3.7896	2.1603	3.7617	1.7432	3.9163	3.0160	4.6500	2.6566	4.2734		2.8402	2.3516	4.3727	2.3450
H15	3.0389	2.7136	1.0905	2.1424	2.1681	2.8537	3.7618	3.7616	1.7419	3.0381	3.0159	3.9186	3.8016	2.8402		2.5257	2.3450	2.5424
H16	3.8411	2.1689	2.1661	1.0888	3.4710	3.4492	3.9181	2.6563	2.4560	1.7419	3.9168	4.2941	4.9111	2.3516	2.5257		4.2734	3.8016
H17	2.1647	3.7896	2.1603	3.4149	1.0896	3.0183	3.0160	4.6500	2.6566	3.7617	1.7432	3.9163	2.3516	4.3727	2.3450	4.2734		2.8402
H18	2.1424	2.1681	2.8537	3.0389	2.7136	1.0905	3.0381	3.0159	3.9186	3.7618	3.7616	1.7419	2.5257	2.3450	2.5424	3.8016	2.8402

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	56.015		C1	C5	H11	109.426
C1	C5	H17	109.774		C1	C6	C3	65.770
C1	C6	H12	110.824		C1	C6	H18	108.850
C2	C4	C3	110.784		C2	C4	H10	109.984
C2	C4	H16	110.155		C2	C5	H11	126.899
C2	C5	H17	126.857		C3	C4	H10	108.853
C3	C4	H16	110.824		C3	C6	H12	170.340
C3	C6	H18	83.489		C4	C2	C5	56.015
C4	C2	H8	109.426		C4	C2	H14	109.774
C4	C3	C6	65.770		C4	C3	H9	110.824
C4	C3	H15	108.850		C5	C1	C6	110.784
C5	C1	H7	109.984		C5	C1	H13	110.155
C5	C2	H8	126.899		C5	C2	H14	126.857
C6	C1	H7	108.853		C6	C1	H13	110.824
C6	C3	H9	170.340		C6	C3	H15	83.489
H7	C1	H13	106.127		H8	C2	H14	106.244
H9	C3	H15	106.128		H10	C4	H16	106.127
H11	C5	H17	106.244		H12	C6	H18	106.128

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability