All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at MP2/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP2/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.111767
Energy at 298.15K	-235.126112
Nuclear repulsion energy	255.453367

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 MP2/aug-cc-pVDZ

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	3127	2999	92.73
2	A	3114	2987	0.00
3	A	3100	2973	8.58
4	A	3062	2936	0.00
5	A	3059	2934	64.06
6	A	3053	2928	0.00
7	A	1508	1446	0.00
8	A	1493	1432	9.91
9	A	1472	1411	0.00
10	A	1367	1311	0.00
11	A	1340	1285	0.04
12	A	1314	1261	0.40
13	A	1285	1233	0.00
14	A	1258	1207	0.00
15	A	1246	1195	0.19
16	A	1067	1023	0.58
17	A	1045	1002	0.00
18	A	934	896	0.00
19	A	895	858	0.00
20	A	826	792	0.00
21	A	779	747	1.38
22	A	457	438	0.00
23	A	425	407	0.16
24	A	288	276	0.00
25	A	138	133	0.06
26	B	3122	2994	60.59
27	B	3113	2985	49.31
28	B	3101	2973	31.19
29	B	3062	2937	68.27
30	B	3050	2925	16.53
31	B	3047	2922	34.97
32	B	1487	1426	4.05
33	B	1481	1421	3.61
34	B	1471	1411	0.37
35	B	1362	1307	0.09
36	B	1358	1302	0.94
37	B	1355	1300	0.60
38	B	1299	1245	1.83
39	B	1165	1117	1.63
40	B	1132	1086	0.02
41	B	1126	1080	0.01
42	B	1097	1052	0.00
43	B	1011	970	1.04
44	B	890	853	1.89
45	B	883	847	1.02
46	B	758	727	1.15
47	B	542	520	0.26
48	B	245	235	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37404.6 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 35871.0 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 MP2/aug-cc-pVDZ

A	B	C
0.14648	0.13832	0.08531

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.215	-0.654	0.402
C2	0.000	1.525	-0.000
C3	1.215	-0.654	-0.402
C4	1.215	0.654	0.402
C5	-0.000	-1.525	-0.000
C6	-1.215	0.654	-0.402
H7	-1.168	-0.410	1.479
H8	-0.277	2.184	0.840
H9	2.152	-1.215	-0.250
H10	1.168	0.410	1.479
H11	0.277	-2.184	0.840
H12	-2.152	1.215	-0.250
H13	-2.153	-1.214	0.250
H14	0.277	2.184	-0.841
H15	1.168	-0.410	-1.478
H16	2.153	1.214	0.250
H17	-0.277	-2.184	-0.841
H18	-1.168	0.410	-1.478

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5273	2.5606	2.7605	1.5484	1.5358	1.1046	3.0212	3.4759	2.8231	2.1819	2.1897	1.1025	3.4390	3.0461	3.8546	2.1830	2.1613
C2	2.5273		2.5273	1.5484	3.0499	1.5485	2.7006	1.1035	3.4928	2.1895	3.8132	2.1891	3.4929	1.1035	2.7005	2.1890	3.8129	2.1895
C3	2.5606	2.5273		1.5358	1.5485	2.7606	3.0459	3.4391	1.1025	2.1614	2.1831	3.8546	3.4760	3.0208	1.1046	2.1897	2.1819	2.8233
C4	2.7605	1.5484	1.5358		2.5273	2.5606	2.8231	2.1819	2.1897	1.1046	3.0212	3.4759	3.8546	2.1830	2.1613	1.1025	3.4390	3.0461
C5	1.5484	3.0499	1.5485	2.5273		2.5273	2.1895	3.8132	2.1891	2.7006	1.1035	3.4928	2.1890	3.8129	2.1895	3.4929	1.1035	2.7005
C6	1.5358	1.5485	2.7606	2.5606	2.5273		2.1614	2.1831	3.8546	3.0459	3.4391	1.1025	2.1897	2.1819	2.8233	3.4760	3.0208	1.1046
H7	1.1046	2.7006	3.0459	2.8231	2.1895	2.1614		2.8158	3.8287	2.4753	2.3757	2.5678	1.7683	3.7675	3.7684	3.8952	3.0528	3.0684
H8	3.0212	1.1035	3.4391	2.1819	3.8132	2.1831	2.8158		4.3176	2.3757	4.4033	2.3759	3.9264	1.7703	3.7674	2.6818	4.6802	3.0528
H9	3.4759	3.4928	1.1025	2.1897	2.1891	3.8546	3.8287	4.3176		2.5678	2.3759	4.9430	4.3339	3.9260	1.7683	2.4798	2.6820	3.8955
H10	2.8231	2.1895	2.1614	1.1046	2.7006	3.0459	2.4753	2.3757	2.5678		2.8158	3.8287	3.8952	3.0528	3.0684	1.7683	3.7675	3.7684
H11	2.1819	3.8132	2.1831	3.0212	1.1035	3.4391	2.3757	4.4033	2.3759	2.8158		4.3176	2.6818	4.6802	3.0528	3.9264	1.7703	3.7674
H12	2.1897	2.1891	3.8546	3.4759	3.4928	1.1025	2.5678	2.3759	4.9430	3.8287	4.3176		2.4798	2.6820	3.8955	4.3339	3.9260	1.7683
H13	1.1025	3.4929	3.4760	3.8546	2.1890	2.1897	1.7683	3.9264	4.3339	3.8952	2.6818	2.4798		4.3176	3.8290	4.9430	2.3760	2.5678
H14	3.4390	1.1035	3.0208	2.1830	3.8129	2.1819	3.7675	1.7703	3.9260	3.0528	4.6802	2.6820	4.3176		2.8153	2.3760	4.4025	2.3755
H15	3.0461	2.7005	1.1046	2.1613	2.1895	2.8233	3.7684	3.7674	1.7683	3.0684	3.0528	3.8955	3.8290	2.8153		2.5678	2.3755	2.4758
H16	3.8546	2.1890	2.1897	1.1025	3.4929	3.4760	3.8952	2.6818	2.4798	1.7683	3.9264	4.3339	4.9430	2.3760	2.5678		4.3176	3.8290
H17	2.1830	3.8129	2.1819	3.4390	1.1035	3.0208	3.0528	4.6802	2.6820	3.7675	1.7703	3.9260	2.3760	4.4025	2.3755	4.3176		2.8153
H18	2.1613	2.1895	2.8233	3.0461	2.7005	1.1046	3.0684	3.0528	3.8955	3.7684	3.7674	1.7683	2.5678	2.3755	2.4758	3.8290	2.8153

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	55.777		C1	C5	H11	109.581
C1	C5	H17	109.668		C1	C6	C3	66.194
C1	C6	H12	111.125		C1	C6	H18	108.786
C2	C4	C3	110.052		C2	C4	H10	110.113
C2	C4	H16	110.198		C2	C5	H11	126.680
C2	C5	H17	126.654		C3	C4	H10	108.788
C3	C4	H16	111.125		C3	C6	H12	171.623
C3	C6	H18	81.802		C4	C2	C5	55.777
C4	C2	H8	109.581		C4	C2	H14	109.668
C4	C3	C6	66.194		C4	C3	H9	111.125
C4	C3	H15	108.786		C5	C1	C6	110.052
C5	C1	H7	110.113		C5	C1	H13	110.198
C5	C2	H8	126.680		C5	C2	H14	126.654
C6	C1	H7	108.788		C6	C1	H13	111.125
C6	C3	H9	171.623		C6	C3	H15	81.802
H7	C1	H13	106.494		H8	C2	H14	106.666
H9	C3	H15	106.495		H10	C4	H16	106.494
H11	C5	H17	106.666		H12	C6	H18	106.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability