All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at QCISD/6-31G

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

Geometric Data calculated at QCISD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-234.718669
Energy at 298.15K	-234.733002
Nuclear repulsion energy	252.860204

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 QCISD/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	3055	2944	126.63
2	A	3042	2931	0.00
3	A	3023	2913	9.38
4	A	3003	2893	0.00
5	A	2996	2887	51.40
6	A	2990	2881	0.00
7	A	1570	1512	0.00
8	A	1563	1506	9.89
9	A	1544	1488	0.00
10	A	1406	1355	0.00
11	A	1394	1343	0.15
12	A	1382	1332	0.11
13	A	1323	1274	0.00
14	A	1289	1242	0.00
15	A	1279	1233	0.46
16	A	1074	1035	0.30
17	A	1049	1011	0.00
18	A	968	933	0.00
19	A	925	891	0.03
20	A	805	776	0.00
21	A	798	769	1.69
22	A	473	455	0.00
23	A	436	420	0.23
24	A	280	270	0.00
25	A	123	119	0.02
26	B	3046	2935	73.80
27	B	3037	2927	60.52
28	B	3026	2916	45.88
29	B	3002	2893	65.51
30	B	2988	2879	15.71
31	B	2986	2877	24.80
32	B	1553	1496	2.70
33	B	1548	1491	2.26
34	B	1546	1489	0.41
35	B	1422	1370	0.73
36	B	1418	1366	0.41
37	B	1397	1346	0.56
38	B	1330	1281	1.43
39	B	1207	1163	2.21
40	B	1188	1144	0.00
41	B	1135	1093	0.01
42	B	1111	1070	0.00
43	B	1044	1006	1.55
44	B	872	840	1.72
45	B	864	833	0.92
46	B	781	753	1.44
47	B	557	537	0.63
48	B	222	214	0.04

Unscaled Zero Point Vibrational Energy (zpe) 37532.4 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 36166.3 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 QCISD/6-31G

A	B	C
0.14320	0.13543	0.08278

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

Geometric Data calculated at QCISD/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.236	-0.669	0.393
C2	0.000	1.544	-0.000
C3	1.236	-0.669	-0.393
C4	1.236	0.669	0.393
C5	-0.000	-1.544	-0.000
C6	-1.236	0.669	-0.393
H7	-1.208	-0.445	1.476
H8	-0.265	2.205	0.846
H9	2.170	-1.229	-0.212
H10	1.208	0.445	1.476
H11	0.265	-2.205	0.846
H12	-2.170	1.229	-0.212
H13	-2.170	-1.229	0.213
H14	0.265	2.204	-0.846
H15	1.209	-0.445	-1.476
H16	2.170	1.229	0.213
H17	-0.265	-2.204	-0.846
H18	-1.209	0.445	-1.476

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5652	2.5935	2.8103	1.5645	1.5519	1.1065	3.0672	3.5044	2.8960	2.1944	2.2007	1.1044	3.4707	3.0855	3.9032	2.1991	2.1763
C2	2.5652		2.5652	1.5645	3.0886	1.5645	2.7563	1.1055	3.5280	2.2020	3.8527	2.2033	3.5281	1.1055	2.7562	2.2032	3.8522	2.2020
C3	2.5935	2.5652		1.5519	1.5645	2.8105	3.0852	3.4708	1.1044	2.1764	2.1992	3.9034	3.5045	3.0667	1.1065	2.2007	2.1945	2.8965
C4	2.8103	1.5645	1.5519		2.5652	2.5935	2.8960	2.1944	2.2007	1.1065	3.0672	3.5044	3.9032	2.1991	2.1763	1.1044	3.4707	3.0855
C5	1.5645	3.0886	1.5645	2.5652		2.5652	2.2020	3.8527	2.2033	2.7563	1.1055	3.5280	2.2032	3.8522	2.2020	3.5281	1.1055	2.7562
C6	1.5519	1.5645	2.8105	2.5935	2.5652		2.1764	2.1992	3.9034	3.0852	3.4708	1.1044	2.2007	2.1945	2.8965	3.5045	3.0667	1.1065
H7	1.1065	2.7563	3.0852	2.8960	2.2020	2.1764		2.8828	3.8576	2.5750	2.3804	2.5652	1.7712	3.8190	3.8158	3.9765	3.0629	3.0839
H8	3.0672	1.1055	3.4708	2.1944	3.8527	2.1992	2.8828		4.3408	2.3804	4.4419	2.3880	3.9780	1.7730	3.8190	2.6985	4.7230	3.0628
H9	3.5044	3.5280	1.1044	2.2007	2.2033	3.9034	3.8576	4.3408		2.5652	2.3880	4.9883	4.3612	3.9776	1.7712	2.4948	2.6989	3.9770
H10	2.8960	2.2020	2.1764	1.1065	2.7563	3.0852	2.5750	2.3804	2.5652		2.8828	3.8576	3.9765	3.0629	3.0839	1.7712	3.8190	3.8158
H11	2.1944	3.8527	2.1992	3.0672	1.1055	3.4708	2.3804	4.4419	2.3880	2.8828		4.3408	2.6985	4.7230	3.0628	3.9780	1.7730	3.8190
H12	2.2007	2.2033	3.9034	3.5044	3.5280	1.1044	2.5652	2.3880	4.9883	3.8576	4.3408		2.4948	2.6989	3.9770	4.3612	3.9776	1.7712
H13	1.1044	3.5281	3.5045	3.9032	2.2032	2.2007	1.7712	3.9780	4.3612	3.9765	2.6985	2.4948		4.3408	3.8582	4.9882	2.3880	2.5651
H14	3.4707	1.1055	3.0667	2.1991	3.8522	2.1945	3.8190	1.7730	3.9776	3.0629	4.7230	2.6989	4.3408		2.8820	2.3880	4.4407	2.3802
H15	3.0855	2.7562	1.1065	2.1763	2.2020	2.8965	3.8158	3.8190	1.7712	3.0839	3.0628	3.9770	3.8582	2.8820		2.5651	2.3802	2.5759
H16	3.9032	2.2032	2.2007	1.1044	3.5281	3.5045	3.9765	2.6985	2.4948	1.7712	3.9780	4.3612	4.9882	2.3880	2.5651		4.3408	3.8582
H17	2.1991	3.8522	2.1945	3.4707	1.1055	3.0667	3.0629	4.7230	2.6989	3.8190	1.7730	3.9776	2.3880	4.4407	2.3802	4.3408		2.8820
H18	2.1763	2.2020	2.8965	3.0855	2.7562	1.1065	3.0839	3.0628	3.9770	3.8158	3.8190	1.7712	2.5651	2.3802	2.5759	3.8582	2.8820

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	55.982		C1	C5	H11	109.346
C1	C5	H17	109.707		C1	C6	C3	65.763
C1	C6	H12	110.762		C1	C6	H18	108.742
C2	C4	C3	110.795		C2	C4	H10	109.871
C2	C4	H16	110.091		C2	C5	H11	126.708
C2	C5	H17	126.667		C3	C4	H10	108.744
C3	C4	H16	110.762		C3	C6	H12	170.260
C3	C6	H18	83.226		C4	C2	C5	55.982
C4	C2	H8	109.346		C4	C2	H14	109.707
C4	C3	C6	65.763		C4	C3	H9	110.762
C4	C3	H15	108.742		C5	C1	C6	110.795
C5	C1	H7	109.871		C5	C1	H13	110.091
C5	C2	H8	126.708		C5	C2	H14	126.667
C6	C1	H7	108.744		C6	C1	H13	110.762
C6	C3	H9	170.260		C6	C3	H15	83.226
H7	C1	H13	106.473		H8	C2	H14	106.625
H9	C3	H15	106.474		H10	C4	H16	106.473
H11	C5	H17	106.625		H12	C6	H18	106.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability