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 MP2/3-21G*

	hartrees
Energy at 0K	-233.462716
Energy at 298.15K	-233.477379
HF Energy	-232.915298
Nuclear repulsion energy	253.871256

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3112	2960	0.00
2	A_1g	3070	2920	0.00
3	A_1g	1596	1519	0.00
4	A_1g	1228	1168	0.00
5	A_1g	798	759	0.00
6	A_1g	389	370	0.00
7	A_1u	1420	1351	0.00
8	A_1u	1190	1132	0.00
9	A_1u	1084	1031	0.00
10	A_2g	1423	1354	0.00
11	A_2g	1140	1084	0.00
12	A_2u	3131	2978	108.67
13	A_2u	3067	2917	31.78
14	A_2u	1590	1513	18.45
15	A_2u	1078	1026	2.58
16	A_2u	536	510	0.68
17	E_g	3120	2968	0.00
17	E_g	3120	2968	0.00
18	E_g	3067	2918	0.00
18	E_g	3067	2918	0.00
19	E_g	1578	1501	0.00
19	E_g	1578	1501	0.00
20	E_g	1425	1356	0.00
20	E_g	1425	1356	0.00
21	E_g	1335	1270	0.00
21	E_g	1335	1270	0.00
22	E_g	1052	1001	0.00
22	E_g	1052	1001	0.00
23	E_g	821	781	0.00
23	E_g	821	781	0.00
24	E_g	441	419	0.00
24	E_g	441	419	0.00
25	E_u	3111	2959	63.84
25	E_u	3111	2959	63.84
26	E_u	3068	2918	36.98
26	E_u	3068	2918	36.98
27	E_u	1578	1502	3.96
27	E_u	1578	1502	3.96
28	E_u	1439	1369	0.01
28	E_u	1439	1369	0.01
29	E_u	1348	1282	1.21
29	E_u	1348	1282	1.21
30	E_u	961	914	3.83
30	E_u	961	914	3.83
31	E_u	860	818	1.74
31	E_u	860	818	1.74
32	E_u	240	228	0.04
32	E_u	240	228	0.04

Unscaled Zero Point Vibrational Energy (zpe) 38369.8 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 36501.2 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 MP2/3-21G*

A	B	C
0.14143	0.14143	0.08105

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

Geometric Data calculated at MP2/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.473	0.243
C2	-1.276	0.737	0.243
C3	1.276	0.737	0.243
C4	0.000	1.473	-0.243
C5	-1.276	-0.737	-0.243
C6	1.276	-0.737	-0.243
H7	0.000	-1.502	1.341
H8	-1.301	0.751	1.341
H9	1.301	0.751	1.341
H10	0.000	1.502	-1.341
H11	-1.301	-0.751	-1.341
H12	1.301	-0.751	-1.341
H13	0.000	-2.509	-0.120
H14	-2.173	1.255	-0.120
H15	2.173	1.255	-0.120
H16	0.000	2.509	0.120
H17	-2.173	-1.255	0.120
H18	2.173	-1.255	0.120

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5517	2.5517	2.9862	1.5511	1.5511	1.0990	2.8013	2.8013	3.3707	2.1731	2.1731	1.0977	3.5064	3.5064	3.9843	2.1874	2.1874
C2	2.5517		2.5517	1.5511	1.5511	2.9862	2.8013	1.0990	2.8013	2.1731	2.1731	3.3707	3.5064	1.0977	3.5064	2.1874	2.1874	3.9843
C3	2.5517	2.5517		1.5511	2.9862	1.5511	2.8013	2.8013	1.0990	2.1731	3.3707	2.1731	3.5064	3.5064	1.0977	2.1874	3.9843	2.1874
C4	2.9862	1.5511	1.5511		2.5517	2.5517	3.3707	2.1731	2.1731	1.0990	2.8013	2.8013	3.9843	2.1874	2.1874	1.0977	3.5064	3.5064
C5	1.5511	1.5511	2.9862	2.5517		2.5517	2.1731	2.1731	3.3707	2.8013	1.0990	2.8013	2.1874	2.1874	3.9843	3.5064	1.0977	3.5064
C6	1.5511	2.9862	1.5511	2.5517	2.5517		2.1731	3.3707	2.1731	2.8013	2.8013	1.0990	2.1874	3.9843	2.1874	3.5064	3.5064	1.0977
H7	1.0990	2.8013	2.8013	3.3707	2.1731	2.1731		2.6019	2.6019	4.0276	3.0744	3.0744	1.7748	3.8024	3.8024	4.1931	2.5048	2.5048
H8	2.8013	1.0990	2.8013	2.1731	2.1731	3.3707	2.6019		2.6019	3.0744	3.0744	4.0276	3.8024	1.7748	3.8024	2.5048	2.5048	4.1931
H9	2.8013	2.8013	1.0990	2.1731	3.3707	2.1731	2.6019	2.6019		3.0744	4.0276	3.0744	3.8024	3.8024	1.7748	2.5048	4.1931	2.5048
H10	3.3707	2.1731	2.1731	1.0990	2.8013	2.8013	4.0276	3.0744	3.0744		2.6019	2.6019	4.1931	2.5048	2.5048	1.7748	3.8024	3.8024
H11	2.1731	2.1731	3.3707	2.8013	1.0990	2.8013	3.0744	3.0744	4.0276	2.6019		2.6019	2.5048	2.5048	4.1931	3.8024	1.7748	3.8024
H12	2.1731	3.3707	2.1731	2.8013	2.8013	1.0990	3.0744	4.0276	3.0744	2.6019	2.6019		2.5048	4.1931	2.5048	3.8024	3.8024	1.7748
H13	1.0977	3.5064	3.5064	3.9843	2.1874	2.1874	1.7748	3.8024	3.8024	4.1931	2.5048	2.5048		4.3461	4.3461	5.0242	2.5207	2.5207
H14	3.5064	1.0977	3.5064	2.1874	2.1874	3.9843	3.8024	1.7748	3.8024	2.5048	2.5048	4.1931	4.3461		4.3461	2.5207	2.5207	5.0242
H15	3.5064	3.5064	1.0977	2.1874	3.9843	2.1874	3.8024	3.8024	1.7748	2.5048	4.1931	2.5048	4.3461	4.3461		2.5207	5.0242	2.5207
H16	3.9843	2.1874	2.1874	1.0977	3.5064	3.5064	4.1931	2.5048	2.5048	1.7748	3.8024	3.8024	5.0242	2.5207	2.5207		4.3461	4.3461
H17	2.1874	2.1874	3.9843	3.5064	1.0977	3.5064	2.5048	2.5048	4.1931	3.8024	1.7748	3.8024	2.5207	2.5207	5.0242	4.3461		4.3461
H18	2.1874	3.9843	2.1874	3.5064	3.5064	1.0977	2.5048	4.1931	2.5048	3.8024	3.8024	1.7748	2.5207	5.0242	2.5207	4.3461	4.3461

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	110.688	C1	C5	H11	108.976
C1	C5	H17	110.172	C1	C6	C3	110.688
C1	C6	H12	108.976	C1	C6	H18	110.172
C2	C4	C3	110.688	C2	C4	H10	108.976
C2	C4	H16	110.172	C2	C5	H11	108.976
C2	C5	H17	110.172	C3	C4	H10	108.976
C3	C4	H16	110.172	C3	C6	H12	108.976
C3	C6	H18	110.172	C4	C2	C5	110.688
C4	C2	H8	108.976	C4	C2	H14	110.172
C4	C3	C6	110.688	C4	C3	H9	108.976
C4	C3	H15	110.172	C5	C1	C6	110.688
C5	C1	H7	108.976	C5	C1	H13	110.172
C5	C2	H8	108.976	C5	C2	H14	110.172
C6	C1	H7	108.976	C6	C1	H13	110.172
C6	C3	H9	108.976	C6	C3	H15	110.172
H7	C1	H13	107.791	H8	C2	H14	107.791
H9	C3	H15	107.791	H10	C4	H16	107.791
H11	C5	H17	107.791	H12	C6	H18	107.791

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-233.452369
Energy at 298.15K	-233.466771
Nuclear repulsion energy	254.250745

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	2993	86.07
2	A	3127	2975	0.00
3	A	3114	2962	2.25
4	A	3090	2940	0.00
5	A	3084	2934	33.12
6	A	3078	2928	0.00
7	A	1607	1529	0.00
8	A	1603	1525	13.01
9	A	1580	1503	0.00
10	A	1423	1354	0.00
11	A	1412	1343	0.17
12	A	1390	1323	0.32
13	A	1357	1291	0.00
14	A	1313	1249	0.00
15	A	1306	1242	0.79
16	A	1067	1015	0.25
17	A	1040	989	0.00
18	A	977	929	0.00
19	A	933	888	0.08
20	A	803	764	2.25
21	A	803	763	0.00
22	A	470	447	0.00
23	A	440	418	0.44
24	A	293	279	0.00
25	A	126	120	0.01
26	B	3137	2984	37.35
27	B	3128	2976	34.11
28	B	3113	2961	32.83
29	B	3087	2937	52.89
30	B	3077	2927	29.83
31	B	3075	2925	12.41
32	B	1589	1512	2.76
33	B	1585	1508	2.82
34	B	1581	1504	0.88
35	B	1438	1368	0.19
36	B	1431	1361	0.01
37	B	1423	1354	0.51
38	B	1368	1302	1.85
39	B	1217	1158	1.34
40	B	1203	1144	1.10
41	B	1174	1117	0.19
42	B	1078	1025	0.00
43	B	1056	1005	2.38
44	B	868	825	2.16
45	B	857	815	1.07
46	B	789	750	2.59
47	B	567	539	0.81
48	B	235	223	0.07

Unscaled Zero Point Vibrational Energy (zpe) 38328.0 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 36461.4 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 MP2/3-21G*

A	B	C
0.14473	0.13662	0.08424

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.225	-0.658	0.408
C2	0.000	1.538	-0.000
C3	1.225	-0.658	-0.408
C4	1.225	0.658	0.408
C5	-0.000	-1.538	-0.000
C6	-1.225	0.658	-0.408
H7	-1.168	-0.410	1.476
H8	-0.278	2.187	0.840
H9	2.156	-1.216	-0.250
H10	1.168	0.410	1.476
H11	0.278	-2.187	0.840
H12	-2.156	1.216	-0.250
H13	-2.156	-1.216	0.250
H14	0.279	2.186	-0.841
H15	1.169	-0.411	-1.476
H16	2.156	1.216	0.250
H17	-0.279	-2.186	-0.841
H18	-1.169	0.411	-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		2.5482	2.5828	2.7816	1.5628	1.5490	1.0975	3.0292	3.4893	2.8302	2.1871	2.1938	1.0966	3.4513	3.0563	3.8691	2.1885	2.1668
C2	2.5482		2.5481	1.5628	3.0768	1.5629	2.7096	1.0971	3.5069	2.1944	3.8288	2.1940	3.5070	1.0971	2.7095	2.1939	3.8283	2.1944
C3	2.5828	2.5481		1.5490	1.5629	2.7817	3.0561	3.4514	1.0966	2.1669	2.1886	3.8692	3.4894	3.0287	1.0975	2.1938	2.1871	2.8306
C4	2.7816	1.5628	1.5490		2.5482	2.5828	2.8302	2.1871	2.1938	1.0975	3.0292	3.4893	3.8691	2.1885	2.1668	1.0966	3.4513	3.0563
C5	1.5628	3.0768	1.5629	2.5482		2.5481	2.1944	3.8288	2.1940	2.7096	1.0971	3.5069	2.1939	3.8283	2.1944	3.5070	1.0971	2.7095
C6	1.5490	1.5629	2.7817	2.5828	2.5481		2.1669	2.1886	3.8692	3.0561	3.4514	1.0966	2.1938	2.1871	2.8306	3.4894	3.0287	1.0975
H7	1.0975	2.7096	3.0561	2.8302	2.1944	2.1669		2.8181	3.8309	2.4764	2.3774	2.5690	1.7685	3.7686	3.7648	3.8985	3.0513	3.0638
H8	3.0292	1.0971	3.4514	2.1871	3.8288	2.1886	2.8181		4.3236	2.3774	4.4087	2.3776	3.9310	1.7705	3.7685	2.6861	4.6846	3.0512
H9	3.4893	3.5069	1.0966	2.1938	2.1940	3.8692	3.8309	4.3236		2.5690	2.3776	4.9505	4.3404	3.9305	1.7685	2.4834	2.6864	3.8989
H10	2.8302	2.1944	2.1669	1.0975	2.7096	3.0561	2.4764	2.3774	2.5690		2.8181	3.8309	3.8985	3.0513	3.0638	1.7685	3.7686	3.7648
H11	2.1871	3.8288	2.1886	3.0292	1.0971	3.4514	2.3774	4.4087	2.3776	2.8181		4.3236	2.6861	4.6846	3.0512	3.9310	1.7705	3.7685
H12	2.1938	2.1940	3.8692	3.4893	3.5069	1.0966	2.5690	2.3776	4.9505	3.8309	4.3236		2.4834	2.6864	3.8989	4.3404	3.9305	1.7685
H13	1.0966	3.5070	3.4894	3.8691	2.1939	2.1938	1.7685	3.9310	4.3404	3.8985	2.6861	2.4834		4.3235	3.8313	4.9505	2.3776	2.5689
H14	3.4513	1.0971	3.0287	2.1885	3.8283	2.1871	3.7686	1.7705	3.9305	3.0513	4.6846	2.6864	4.3235		2.8174	2.3776	4.4076	2.3772
H15	3.0563	2.7095	1.0975	2.1668	2.1944	2.8306	3.7648	3.7685	1.7685	3.0638	3.0512	3.8989	3.8313	2.8174		2.5689	2.3772	2.4771
H16	3.8691	2.1939	2.1938	1.0966	3.5070	3.4894	3.8985	2.6861	2.4834	1.7685	3.9310	4.3404	4.9505	2.3776	2.5689		4.3235	3.8313
H17	2.1885	3.8283	2.1871	3.4513	1.0971	3.0287	3.0513	4.6846	2.6864	3.7686	1.7705	3.9305	2.3776	4.4076	2.3772	4.3235		2.8174
H18	2.1668	2.1944	2.8306	3.0563	2.7095	1.0975	3.0638	3.0512	3.8989	3.7648	3.7685	1.7685	2.5689	2.3772	2.4771	3.8313	2.8174

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.724	C1	C5	H11	109.372
C1	C5	H17	109.486	C1	C6	C3	66.281
C1	C6	H12	110.878	C1	C6	H18	108.715
C2	C4	C3	109.935	C2	C4	H10	109.915
C2	C4	H16	109.931	C2	C5	H11	126.220
C2	C5	H17	126.184	C3	C4	H10	108.718
C3	C4	H16	110.879	C3	C6	H12	171.261
C3	C6	H18	81.239	C4	C2	C5	55.724
C4	C2	H8	109.372	C4	C2	H14	109.486
C4	C3	C6	66.281	C4	C3	H9	110.878
C4	C3	H15	108.715	C5	C1	C6	109.935
C5	C1	H7	109.915	C5	C1	H13	109.931
C5	C2	H8	126.220	C5	C2	H14	126.184
C6	C1	H7	108.718	C6	C1	H13	110.879
C6	C3	H9	171.261	C6	C3	H15	81.239
H7	C1	H13	107.417	H8	C2	H14	107.595
H9	C3	H15	107.417	H10	C4	H16	107.417
H11	C5	H17	107.595	H12	C6	H18	107.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)