CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Chair	¹A_1g
1	2	no	twist boat	¹A

Conformer 1 (Chair)

Jump to S1C2

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-235.048559
Energy at 298.15K	-235.063226
HF Energy	-234.207188
Nuclear repulsion energy	255.676169

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3131	2939	0.00
2	A_1g	3079	2890	0.00
3	A_1g	1575	1478	0.00
4	A_1g	1229	1154	0.00
5	A_1g	837	786	0.00
6	A_1g	392	368	0.00
7	A_1u	1432	1344	0.00
8	A_1u	1173	1101	0.00
9	A_1u	1148	1078	0.00
10	A_2g	1387	1302	0.00
11	A_2g	1102	1034	0.00
12	A_2u	3140	2947	119.14
13	A_2u	3082	2893	61.42
14	A_2u	1560	1464	15.65
15	A_2u	1075	1009	2.16
16	A_2u	537	504	0.47
17	E_g	3133	2940	0.00
17	E_g	3133	2940	0.00
18	E_g	3080	2891	0.00
18	E_g	3080	2891	0.00
19	E_g	1547	1452	0.00
19	E_g	1547	1452	0.00
20	E_g	1439	1350	0.00
20	E_g	1439	1350	0.00
21	E_g	1334	1252	0.00
21	E_g	1334	1252	0.00
22	E_g	1076	1010	0.00
22	E_g	1076	1010	0.00
23	E_g	820	769	0.00
23	E_g	820	769	0.00
24	E_g	438	411	0.00
24	E_g	438	411	0.00
25	E_u	3128	2936	89.75
25	E_u	3128	2936	89.75
26	E_u	3077	2888	31.01
26	E_u	3077	2888	31.01
27	E_u	1555	1459	4.43
27	E_u	1555	1459	4.43
28	E_u	1431	1344	0.48
28	E_u	1431	1344	0.48
29	E_u	1326	1245	2.36
29	E_u	1326	1245	2.36
30	E_u	947	889	1.89
30	E_u	947	889	1.89
31	E_u	901	846	1.80
31	E_u	901	846	1.80
32	E_u	241	226	0.01
32	E_u	241	226	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38413.4 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 36054.8 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 MP3/6-31G*

A	B	C
0.14370	0.14370	0.08210

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

Geometric Data calculated at MP3/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.461	0.231
C2	-1.266	0.731	0.231
C3	1.266	0.731	0.231
C4	0.000	1.461	-0.231
C5	-1.266	-0.731	-0.231
C6	1.266	-0.731	-0.231
H7	0.000	-1.520	1.329
H8	-1.317	0.760	1.329
H9	1.317	0.760	1.329
H10	0.000	1.520	-1.329
H11	-1.317	-0.760	-1.329
H12	1.317	-0.760	-1.329
H13	0.000	-2.493	-0.139
H14	-2.159	1.247	-0.139
H15	2.159	1.247	-0.139
H16	0.000	2.493	0.139
H17	-2.159	-1.247	0.139
H18	2.159	-1.247	0.139

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5311	2.5311	2.9590	1.5328	1.5328	1.0992	2.8059	2.8059	3.3652	2.1587	2.1587	1.0966	3.4833	3.4833	3.9558	2.1720	2.1720
C2	2.5311		2.5311	1.5328	1.5328	2.9590	2.8059	1.0992	2.8059	2.1587	2.1587	3.3652	3.4833	1.0966	3.4833	2.1720	2.1720	3.9558
C3	2.5311	2.5311		1.5328	2.9590	1.5328	2.8059	2.8059	1.0992	2.1587	3.3652	2.1587	3.4833	3.4833	1.0966	2.1720	3.9558	2.1720
C4	2.9590	1.5328	1.5328		2.5311	2.5311	3.3652	2.1587	2.1587	1.0992	2.8059	2.8059	3.9558	2.1720	2.1720	1.0966	3.4833	3.4833
C5	1.5328	1.5328	2.9590	2.5311		2.5311	2.1587	2.1587	3.3652	2.8059	1.0992	2.8059	2.1720	2.1720	3.9558	3.4833	1.0966	3.4833
C6	1.5328	2.9590	1.5328	2.5311	2.5311		2.1587	3.3652	2.1587	2.8059	2.8059	1.0992	2.1720	3.9558	2.1720	3.4833	3.4833	1.0966
H7	1.0992	2.8059	2.8059	3.3652	2.1587	2.1587		2.6332	2.6332	4.0385	3.0620	3.0620	1.7614	3.8046	3.8046	4.1863	2.4806	2.4806
H8	2.8059	1.0992	2.8059	2.1587	2.1587	3.3652	2.6332		2.6332	3.0620	3.0620	4.0385	3.8046	1.7614	3.8046	2.4806	2.4806	4.1863
H9	2.8059	2.8059	1.0992	2.1587	3.3652	2.1587	2.6332	2.6332		3.0620	4.0385	3.0620	3.8046	3.8046	1.7614	2.4806	4.1863	2.4806
H10	3.3652	2.1587	2.1587	1.0992	2.8059	2.8059	4.0385	3.0620	3.0620		2.6332	2.6332	4.1863	2.4806	2.4806	1.7614	3.8046	3.8046
H11	2.1587	2.1587	3.3652	2.8059	1.0992	2.8059	3.0620	3.0620	4.0385	2.6332		2.6332	2.4806	2.4806	4.1863	3.8046	1.7614	3.8046
H12	2.1587	3.3652	2.1587	2.8059	2.8059	1.0992	3.0620	4.0385	3.0620	2.6332	2.6332		2.4806	4.1863	2.4806	3.8046	3.8046	1.7614
H13	1.0966	3.4833	3.4833	3.9558	2.1720	2.1720	1.7614	3.8046	3.8046	4.1863	2.4806	2.4806		4.3187	4.3187	4.9946	2.5089	2.5089
H14	3.4833	1.0966	3.4833	2.1720	2.1720	3.9558	3.8046	1.7614	3.8046	2.4806	2.4806	4.1863	4.3187		4.3187	2.5089	2.5089	4.9946
H15	3.4833	3.4833	1.0966	2.1720	3.9558	2.1720	3.8046	3.8046	1.7614	2.4806	4.1863	2.4806	4.3187	4.3187		2.5089	4.9946	2.5089
H16	3.9558	2.1720	2.1720	1.0966	3.4833	3.4833	4.1863	2.4806	2.4806	1.7614	3.8046	3.8046	4.9946	2.5089	2.5089		4.3187	4.3187
H17	2.1720	2.1720	3.9558	3.4833	1.0966	3.4833	2.4806	2.4806	4.1863	3.8046	1.7614	3.8046	2.5089	2.5089	4.9946	4.3187		4.3187
H18	2.1720	3.9558	2.1720	3.4833	3.4833	1.0966	2.4806	4.1863	2.4806	3.8046	3.8046	1.7614	2.5089	4.9946	2.5089	4.3187	4.3187

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.303	C1	C5	H11	109.087
C1	C5	H17	110.281	C1	C6	C3	111.303
C1	C6	H12	109.087	C1	C6	H18	110.281
C2	C4	C3	111.303	C2	C4	H10	109.087
C2	C4	H16	110.281	C2	C5	H11	109.087
C2	C5	H17	110.281	C3	C4	H10	109.087
C3	C4	H16	110.281	C3	C6	H12	109.087
C3	C6	H18	110.281	C4	C2	C5	111.303
C4	C2	H8	109.087	C4	C2	H14	110.281
C4	C3	C6	111.303	C4	C3	H9	109.087
C4	C3	H15	110.281	C5	C1	C6	111.303
C5	C1	H7	109.087	C5	C1	H13	110.281
C5	C2	H8	109.087	C5	C2	H14	110.281
C6	C1	H7	109.087	C6	C1	H13	110.281
C6	C3	H9	109.087	C6	C3	H15	110.281
H7	C1	H13	106.676	H8	C2	H14	106.676
H9	C3	H15	106.676	H10	C4	H16	106.676
H11	C5	H17	106.676	H12	C6	H18	106.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-235.038147
Energy at 298.15K	-235.052578
Nuclear repulsion energy	256.036652

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	2960	99.53
2	A	3142	2949	0.00
3	A	3127	2935	7.61
4	A	3100	2910	0.00
5	A	3096	2905	50.51
6	A	3090	2901	0.00
7	A	1586	1489	0.00
8	A	1572	1475	11.51
9	A	1551	1456	0.00
10	A	1439	1350	0.00
11	A	1413	1326	0.07
12	A	1377	1292	0.38
13	A	1337	1255	0.00
14	A	1309	1229	0.00
15	A	1296	1216	0.38
16	A	1097	1030	0.37
17	A	1073	1007	0.00
18	A	975	915	0.00
19	A	932	875	0.02
20	A	841	789	0.00
21	A	807	757	1.87
22	A	478	449	0.00
23	A	440	413	0.27
24	A	289	271	0.00
25	A	132	124	0.02
26	B	3147	2954	59.24
27	B	3139	2946	48.82
28	B	3128	2936	35.78
29	B	3100	2909	61.09
30	B	3089	2899	11.02
31	B	3084	2895	25.42
32	B	1566	1470	3.60
33	B	1561	1465	2.78
34	B	1552	1457	0.20
35	B	1427	1339	0.95
36	B	1426	1339	0.03
37	B	1424	1337	1.05
38	B	1345	1262	1.59
39	B	1218	1143	2.37
40	B	1186	1114	0.05
41	B	1162	1090	0.01
42	B	1143	1073	0.00
43	B	1053	988	1.50
44	B	908	852	1.52
45	B	902	846	0.89
46	B	786	737	1.53
47	B	561	527	0.71
48	B	239	225	0.03

Unscaled Zero Point Vibrational Energy (zpe) 38396.8 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 36039.2 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 MP3/6-31G*

A	B	C
0.14689	0.13906	0.08511

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.218	-0.659	0.390
C2	0.000	1.522	-0.000
C3	1.218	-0.659	-0.390
C4	1.218	0.659	0.390
C5	-0.000	-1.522	-0.000
C6	-1.218	0.659	-0.390
H7	-1.189	-0.433	1.464
H8	-0.263	2.179	0.837
H9	2.146	-1.215	-0.218
H10	1.189	0.433	1.464
H11	0.263	-2.179	0.837
H12	-2.146	1.215	-0.218
H13	-2.147	-1.215	0.218
H14	0.264	2.179	-0.838
H15	1.189	-0.433	-1.464
H16	2.147	1.215	0.218
H17	-0.264	-2.179	-0.838
H18	-1.189	0.433	-1.464

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5282	2.5584	2.7698	1.5434	1.5307	1.0977	3.0274	3.4643	2.8532	2.1699	2.1774	1.0957	3.4285	3.0471	3.8550	2.1749	2.1514
C2	2.5282		2.5282	1.5434	3.0442	1.5434	2.7165	1.0966	3.4851	2.1780	3.8041	2.1794	3.4851	1.0966	2.7164	2.1793	3.8038	2.1780
C3	2.5584	2.5282		1.5307	1.5434	2.7699	3.0469	3.4286	1.0957	2.1514	2.1750	3.8551	3.4643	3.0272	1.0977	2.1774	2.1699	2.8534
C4	2.7698	1.5434	1.5307		2.5282	2.5584	2.8532	2.1699	2.1774	1.0977	3.0274	3.4643	3.8550	2.1749	2.1514	1.0957	3.4285	3.0471
C5	1.5434	3.0442	1.5434	2.5282		2.5282	2.1780	3.8041	2.1794	2.7165	1.0966	3.4851	2.1793	3.8038	2.1780	3.4851	1.0966	2.7164
C6	1.5307	1.5434	2.7699	2.5584	2.5282		2.1514	2.1750	3.8551	3.0469	3.4286	1.0957	2.1774	2.1699	2.8534	3.4643	3.0272	1.0977
H7	1.0977	2.7165	3.0469	2.8532	2.1780	2.1514		2.8414	3.8167	2.5312	2.3565	2.5416	1.7548	3.7722	3.7721	3.9235	3.0336	3.0529
H8	3.0274	1.0966	3.4286	2.1699	3.8041	2.1750	2.8414		4.2944	2.3565	4.3904	2.3643	3.9306	1.7559	3.7721	2.6686	4.6691	3.0335
H9	3.4643	3.4851	1.0957	2.1774	2.1794	3.8551	3.8167	4.2944		2.5416	2.3643	4.9329	4.3152	3.9303	1.7548	2.4685	2.6688	3.9237
H10	2.8532	2.1780	2.1514	1.0977	2.7165	3.0469	2.5312	2.3565	2.5416		2.8414	3.8167	3.9235	3.0336	3.0529	1.7548	3.7722	3.7721
H11	2.1699	3.8041	2.1750	3.0274	1.0966	3.4286	2.3565	4.3904	2.3643	2.8414		4.2944	2.6686	4.6691	3.0335	3.9306	1.7559	3.7721
H12	2.1774	2.1794	3.8551	3.4643	3.4851	1.0957	2.5416	2.3643	4.9329	3.8167	4.2944		2.4685	2.6688	3.9237	4.3152	3.9303	1.7548
H13	1.0957	3.4851	3.4643	3.8550	2.1793	2.1774	1.7548	3.9306	4.3152	3.9235	2.6686	2.4685		4.2944	3.8170	4.9329	2.3643	2.5416
H14	3.4285	1.0966	3.0272	2.1749	3.8038	2.1699	3.7722	1.7559	3.9303	3.0336	4.6691	2.6688	4.2944		2.8409	2.3643	4.3897	2.3564
H15	3.0471	2.7164	1.0977	2.1514	2.1780	2.8534	3.7721	3.7721	1.7548	3.0529	3.0335	3.9237	3.8170	2.8409		2.5416	2.3564	2.5316
H16	3.8550	2.1793	2.1774	1.0957	3.4851	3.4643	3.9235	2.6686	2.4685	1.7548	3.9306	4.3152	4.9329	2.3643	2.5416		4.2944	3.8170
H17	2.1749	3.8038	2.1699	3.4285	1.0966	3.0272	3.0336	4.6691	2.6688	3.7722	1.7559	3.9303	2.3643	4.3897	2.3564	4.2944		2.8409
H18	2.1514	2.1780	2.8534	3.0471	2.7164	1.0977	3.0529	3.0335	3.9237	3.7721	3.7721	1.7548	2.5416	2.3564	2.5316	3.8170	2.8409

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.979	C1	C5	H11	109.389
C1	C5	H17	109.784	C1	C6	C3	65.846
C1	C6	H12	110.911	C1	C6	H18	108.754
C2	C4	C3	110.652	C2	C4	H10	109.963
C2	C4	H16	110.185	C2	C5	H11	126.820
C2	C5	H17	126.798	C3	C4	H10	108.755
C3	C4	H16	110.912	C3	C6	H12	170.625
C3	C6	H18	83.056	C4	C2	C5	55.979
C4	C2	H8	109.389	C4	C2	H14	109.784
C4	C3	C6	65.846	C4	C3	H9	110.911
C4	C3	H15	108.754	C5	C1	C6	110.652
C5	C1	H7	109.963	C5	C1	H13	110.185
C5	C2	H8	126.820	C5	C2	H14	126.798
C6	C1	H7	108.755	C6	C1	H13	110.912
C6	C3	H9	170.625	C6	C3	H15	83.056
H7	C1	H13	106.269	H8	C2	H14	106.381
H9	C3	H15	106.269	H10	C4	H16	106.269
H11	C5	H17	106.381	H12	C6	H18	106.269

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 (Cyclohexane)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)