All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at CID/6-31G*

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

Geometric Data calculated at CID/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-234.888339
Energy at 298.15K	-234.902903
Nuclear repulsion energy	257.011680

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/6-31G*

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	3221	2976	119.86
2	A	3207	2962	0.00
3	A	3191	2948	7.08
4	A	3170	2928	0.00
5	A	3162	2921	51.83
6	A	3156	2916	0.00
7	A	1627	1502	0.00
8	A	1610	1487	10.59
9	A	1590	1469	0.00
10	A	1485	1372	0.00
11	A	1459	1348	0.08
12	A	1422	1314	0.41
13	A	1374	1269	0.00
14	A	1348	1245	0.00
15	A	1334	1232	0.39
16	A	1123	1037	0.33
17	A	1098	1014	0.00
18	A	1001	924	0.00
19	A	959	886	0.02
20	A	858	792	0.00
21	A	828	764	1.84
22	A	490	452	0.00
23	A	449	415	0.24
24	A	293	271	0.00
25	A	131	121	0.02
26	B	3213	2968	64.29
27	B	3204	2960	56.21
28	B	3193	2949	45.11
29	B	3167	2926	69.38
30	B	3154	2913	12.25
31	B	3152	2911	29.22
32	B	1607	1484	3.09
33	B	1601	1479	2.28
34	B	1590	1469	0.18
35	B	1472	1359	1.03
36	B	1472	1359	0.26
37	B	1469	1357	0.88
38	B	1384	1278	1.71
39	B	1254	1158	2.43
40	B	1224	1131	0.08
41	B	1188	1098	0.01
42	B	1174	1084	0.00
43	B	1081	999	1.49
44	B	929	858	1.50
45	B	922	852	0.88
46	B	807	746	1.37
47	B	580	536	0.61
48	B	247	228	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39334.3 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 36333.1 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/6-31G*

A	B	C
0.14791	0.14014	0.08558

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

Geometric Data calculated at CID/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.215	-0.658	0.386
C2	0.000	1.517	-0.000
C3	1.215	-0.658	-0.386
C4	1.215	0.658	0.386
C5	-0.000	-1.517	-0.000
C6	-1.215	0.658	-0.386
H7	-1.192	-0.438	1.455
H8	-0.259	2.171	0.833
H9	2.138	-1.211	-0.209
H10	1.192	0.438	1.455
H11	0.259	-2.171	0.833
H12	-2.138	1.211	-0.209
H13	-2.138	-1.210	0.209
H14	0.260	2.170	-0.833
H15	1.193	-0.438	-1.454
H16	2.138	1.210	0.209
H17	-0.260	-2.170	-0.833
H18	-1.193	0.438	-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		2.5207	2.5503	2.7637	1.5375	1.5248	1.0914	3.0191	3.4499	2.8529	2.1601	2.1667	1.0898	3.4149	3.0386	3.8424	2.1652	2.1419
C2	2.5207		2.5206	1.5375	3.0334	1.5375	2.7128	1.0905	3.4715	2.1681	3.7897	2.1696	3.4716	1.0905	2.7127	2.1695	3.7891	2.1682
C3	2.5503	2.5206		1.5248	1.5375	2.7639	3.0383	3.4150	1.0898	2.1420	2.1652	3.8426	3.4501	3.0186	1.0914	2.1667	2.1601	2.8535
C4	2.7637	1.5375	1.5248		2.5207	2.5503	2.8529	2.1601	2.1667	1.0914	3.0191	3.4499	3.8424	2.1652	2.1419	1.0898	3.4149	3.0386
C5	1.5375	3.0334	1.5375	2.5207		2.5206	2.1681	3.7897	2.1696	2.7128	1.0905	3.4715	2.1695	3.7891	2.1682	3.4716	1.0905	2.7127
C6	1.5248	1.5375	2.7639	2.5503	2.5206		2.1420	2.1652	3.8426	3.0383	3.4150	1.0898	2.1667	2.1601	2.8535	3.4501	3.0186	1.0914
H7	1.0914	2.7128	3.0383	2.8529	2.1681	2.1420		2.8400	3.8014	2.5402	2.3448	2.5257	1.7442	3.7615	3.7617	3.9188	3.0174	3.0383
H8	3.0191	1.0905	3.4150	2.1601	3.7897	2.1652	2.8400		4.2741	2.3448	4.3734	2.3524	3.9182	1.7450	3.7614	2.6568	4.6503	3.0174
H9	3.4499	3.4715	1.0898	2.1667	2.1696	3.8426	3.8014	4.2741		2.5257	2.3524	4.9134	4.2957	3.9177	1.7442	2.4570	2.6572	3.9194
H10	2.8529	2.1681	2.1420	1.0914	2.7128	3.0383	2.5402	2.3448	2.5257		2.8400	3.8014	3.9188	3.0174	3.0383	1.7442	3.7615	3.7617
H11	2.1601	3.7897	2.1652	3.0191	1.0905	3.4150	2.3448	4.3734	2.3524	2.8400		4.2741	2.6568	4.6503	3.0174	3.9182	1.7450	3.7614
H12	2.1667	2.1696	3.8426	3.4499	3.4715	1.0898	2.5257	2.3524	4.9134	3.8014	4.2741		2.4570	2.6572	3.9194	4.2957	3.9177	1.7442
H13	1.0898	3.4716	3.4501	3.8424	2.1695	2.1667	1.7442	3.9182	4.2957	3.9188	2.6568	2.4570		4.2740	3.8020	4.9133	2.3524	2.5257
H14	3.4149	1.0905	3.0186	2.1652	3.7891	2.1601	3.7615	1.7450	3.9177	3.0174	4.6503	2.6572	4.2740		2.8391	2.3524	4.3721	2.3446
H15	3.0386	2.7127	1.0914	2.1419	2.1682	2.8535	3.7617	3.7614	1.7442	3.0383	3.0174	3.9194	3.8020	2.8391		2.5257	2.3446	2.5412
H16	3.8424	2.1695	2.1667	1.0898	3.4716	3.4501	3.9188	2.6568	2.4570	1.7442	3.9182	4.2957	4.9133	2.3524	2.5257		4.2740	3.8020
H17	2.1652	3.7891	2.1601	3.4149	1.0905	3.0186	3.0174	4.6503	2.6572	3.7615	1.7450	3.9177	2.3524	4.3721	2.3446	4.2740		2.8391
H18	2.1419	2.1682	2.8535	3.0386	2.7127	1.0914	3.0383	3.0174	3.9194	3.7617	3.7614	1.7442	2.5257	2.3446	2.5412	3.8020	2.8391

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	56.033		C1	C5	H11	109.386
C1	C5	H17	109.779		C1	C6	C3	65.761
C1	C6	H12	110.831		C1	C6	H18	108.782
C2	C4	C3	110.795		C2	C4	H10	109.961
C2	C4	H16	110.166		C2	C5	H11	126.883
C2	C5	H17	126.838		C3	C4	H10	108.785
C3	C4	H16	110.830		C3	C6	H12	170.318
C3	C6	H18	83.449		C4	C2	C5	56.033
C4	C2	H8	109.386		C4	C2	H14	109.779
C4	C3	C6	65.761		C4	C3	H9	110.831
C4	C3	H15	108.782		C5	C1	C6	110.795
C5	C1	H7	109.961		C5	C1	H13	110.166
C5	C2	H8	126.883		C5	C2	H14	126.838
C6	C1	H7	108.785		C6	C1	H13	110.830
C6	C3	H9	170.318		C6	C3	H15	83.449
H7	C1	H13	106.189		H8	C2	H14	106.279
H9	C3	H15	106.189		H10	C4	H16	106.189
H11	C5	H17	106.279		H12	C6	H18	106.189

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability