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/cc-pVDZ

	hartrees
Energy at 0K	-235.082077
Energy at 298.15K	-235.096676
HF Energy	-234.222683
Nuclear repulsion energy	255.149093

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3124	2976	0.00
2	A_1g	3066	2920	0.00
3	A_1g	1501	1429	0.00
4	A_1g	1184	1127	0.00
5	A_1g	832	793	0.00
6	A_1g	393	375	0.00
7	A_1u	1387	1321	0.00
8	A_1u	1152	1097	0.00
9	A_1u	1124	1070	0.00
10	A_2g	1337	1273	0.00
11	A_2g	1069	1018	0.00
12	A_2u	3136	2987	107.18
13	A_2u	3063	2918	64.45
14	A_2u	1482	1411	14.35
15	A_2u	1047	997	1.93
16	A_2u	520	495	0.43
17	E_g	3129	2980	0.00
17	E_g	3129	2980	0.00
18	E_g	3064	2918	0.00
18	E_g	3064	2918	0.00
19	E_g	1470	1400	0.00
19	E_g	1470	1400	0.00
20	E_g	1388	1322	0.00
20	E_g	1388	1322	0.00
21	E_g	1301	1239	0.00
21	E_g	1301	1239	0.00
22	E_g	1065	1014	0.00
22	E_g	1065	1014	0.00
23	E_g	799	761	0.00
23	E_g	799	761	0.00
24	E_g	425	405	0.00
24	E_g	425	405	0.00
25	E_u	3124	2975	76.81
25	E_u	3124	2975	76.81
26	E_u	3063	2918	41.79
26	E_u	3063	2918	41.79
27	E_u	1479	1409	3.98
27	E_u	1479	1409	3.98
28	E_u	1383	1318	0.89
28	E_u	1383	1318	0.89
29	E_u	1284	1223	2.34
29	E_u	1284	1223	2.34
30	E_u	920	876	0.42
30	E_u	920	876	0.42
31	E_u	894	851	2.20
31	E_u	894	851	2.20
32	E_u	239	228	0.00
32	E_u	239	228	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37732.8 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 35940.5 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/cc-pVDZ

A	B	C
0.14330	0.14330	0.08208

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.461	0.235
C2	-1.265	0.731	0.235
C3	1.265	0.731	0.235
C4	0.000	1.461	-0.235
C5	-1.265	-0.731	-0.235
C6	1.265	-0.731	-0.235
H7	0.000	-1.510	1.341
H8	-1.307	0.755	1.341
H9	1.307	0.755	1.341
H10	0.000	1.510	-1.341
H11	-1.307	-0.755	-1.341
H12	1.307	-0.755	-1.341
H13	0.000	-2.504	-0.130
H14	-2.169	1.252	-0.130
H15	2.169	1.252	-0.130
H16	0.000	2.504	0.130
H17	-2.169	-1.252	0.130
H18	2.169	-1.252	0.130

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5306	2.5306	2.9595	1.5346	1.5346	1.1078	2.8006	2.8006	3.3628	2.1661	2.1661	1.1048	3.4923	3.4923	3.9664	2.1811	2.1811
C2	2.5306		2.5306	1.5346	1.5346	2.9595	2.8006	1.1078	2.8006	2.1661	2.1661	3.3628	3.4923	1.1048	3.4923	2.1811	2.1811	3.9664
C3	2.5306	2.5306		1.5346	2.9595	1.5346	2.8006	2.8006	1.1078	2.1661	3.3628	2.1661	3.4923	3.4923	1.1048	2.1811	3.9664	2.1811
C4	2.9595	1.5346	1.5346		2.5306	2.5306	3.3628	2.1661	2.1661	1.1078	2.8006	2.8006	3.9664	2.1811	2.1811	1.1048	3.4923	3.4923
C5	1.5346	1.5346	2.9595	2.5306		2.5306	2.1661	2.1661	3.3628	2.8006	1.1078	2.8006	2.1811	2.1811	3.9664	3.4923	1.1048	3.4923
C6	1.5346	2.9595	1.5346	2.5306	2.5306		2.1661	3.3628	2.1661	2.8006	2.8006	1.1078	2.1811	3.9664	2.1811	3.4923	3.4923	1.1048
H7	1.1078	2.8006	2.8006	3.3628	2.1661	2.1661		2.6146	2.6146	4.0389	3.0784	3.0784	1.7757	3.8069	3.8069	4.1925	2.4975	2.4975
H8	2.8006	1.1078	2.8006	2.1661	2.1661	3.3628	2.6146		2.6146	3.0784	3.0784	4.0389	3.8069	1.7757	3.8069	2.4975	2.4975	4.1925
H9	2.8006	2.8006	1.1078	2.1661	3.3628	2.1661	2.6146	2.6146		3.0784	4.0389	3.0784	3.8069	3.8069	1.7757	2.4975	4.1925	2.4975
H10	3.3628	2.1661	2.1661	1.1078	2.8006	2.8006	4.0389	3.0784	3.0784		2.6146	2.6146	4.1925	2.4975	2.4975	1.7757	3.8069	3.8069
H11	2.1661	2.1661	3.3628	2.8006	1.1078	2.8006	3.0784	3.0784	4.0389	2.6146		2.6146	2.4975	2.4975	4.1925	3.8069	1.7757	3.8069
H12	2.1661	3.3628	2.1661	2.8006	2.8006	1.1078	3.0784	4.0389	3.0784	2.6146	2.6146		2.4975	4.1925	2.4975	3.8069	3.8069	1.7757
H13	1.1048	3.4923	3.4923	3.9664	2.1811	2.1811	1.7757	3.8069	3.8069	4.1925	2.4975	2.4975		4.3371	4.3371	5.0148	2.5174	2.5174
H14	3.4923	1.1048	3.4923	2.1811	2.1811	3.9664	3.8069	1.7757	3.8069	2.4975	2.4975	4.1925	4.3371		4.3371	2.5174	2.5174	5.0148
H15	3.4923	3.4923	1.1048	2.1811	3.9664	2.1811	3.8069	3.8069	1.7757	2.4975	4.1925	2.4975	4.3371	4.3371		2.5174	5.0148	2.5174
H16	3.9664	2.1811	2.1811	1.1048	3.4923	3.4923	4.1925	2.4975	2.4975	1.7757	3.8069	3.8069	5.0148	2.5174	2.5174		4.3371	4.3371
H17	2.1811	2.1811	3.9664	3.4923	1.1048	3.4923	2.4975	2.4975	4.1925	3.8069	1.7757	3.8069	2.5174	2.5174	5.0148	4.3371		4.3371
H18	2.1811	3.9664	2.1811	3.4923	3.4923	1.1048	2.4975	4.1925	2.4975	3.8069	3.8069	1.7757	2.5174	5.0148	2.5174	4.3371	4.3371

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.080	C1	C5	H11	109.051
C1	C5	H17	110.400	C1	C6	C3	111.080
C1	C6	H12	109.051	C1	C6	H18	110.400
C2	C4	C3	111.080	C2	C4	H10	109.051
C2	C4	H16	110.400	C2	C5	H11	109.051
C2	C5	H17	110.400	C3	C4	H10	109.051
C3	C4	H16	110.400	C3	C6	H12	109.051
C3	C6	H18	110.400	C4	C2	C5	111.080
C4	C2	H8	109.051	C4	C2	H14	110.400
C4	C3	C6	111.080	C4	C3	H9	109.051
C4	C3	H15	110.400	C5	C1	C6	111.080
C5	C1	H7	109.051	C5	C1	H13	110.400
C5	C2	H8	109.051	C5	C2	H14	110.400
C6	C1	H7	109.051	C6	C1	H13	110.400
C6	C3	H9	109.051	C6	C3	H15	110.400
H7	C1	H13	106.742	H8	C2	H14	106.742
H9	C3	H15	106.742	H10	C4	H16	106.742
H11	C5	H17	106.742	H12	C6	H18	106.742

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-235.071533
Energy at 298.15K	-235.085909
Nuclear repulsion energy	255.599766

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3001	85.42
2	A	3137	2988	0.00
3	A	3124	2976	5.45
4	A	3085	2939	0.00
5	A	3080	2934	56.89
6	A	3074	2928	0.00
7	A	1510	1439	0.00
8	A	1495	1424	10.14
9	A	1473	1403	0.00
10	A	1388	1322	0.00
11	A	1360	1295	0.01
12	A	1325	1262	0.42
13	A	1296	1234	0.00
14	A	1272	1212	0.00
15	A	1257	1197	0.19
16	A	1080	1029	0.47
17	A	1058	1008	0.00
18	A	944	899	0.00
19	A	904	861	0.00
20	A	834	795	0.00
21	A	786	749	1.84
22	A	464	442	0.00
23	A	427	406	0.29
24	A	290	276	0.00
25	A	134	128	0.05
26	B	3144	2995	48.86
27	B	3136	2987	41.69
28	B	3124	2975	29.97
29	B	3084	2938	62.11
30	B	3072	2926	33.86
31	B	3070	2924	15.30
32	B	1488	1418	3.62
33	B	1485	1414	2.73
34	B	1472	1402	0.34
35	B	1379	1314	0.05
36	B	1373	1308	1.99
37	B	1373	1308	1.61
38	B	1309	1247	1.62
39	B	1178	1122	1.62
40	B	1146	1092	0.09
41	B	1142	1087	0.00
42	B	1107	1055	0.04
43	B	1022	974	1.12
44	B	901	859	1.49
45	B	894	852	0.85
46	B	763	727	0.88
47	B	546	520	0.40
48	B	247	236	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37701.4 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 35910.6 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/cc-pVDZ

A	B	C
0.14668	0.13861	0.08534

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.215	-0.655	0.398
C2	0.000	1.523	-0.000
C3	1.215	-0.655	-0.398
C4	1.215	0.655	0.398
C5	-0.000	-1.523	-0.000
C6	-1.215	0.655	-0.398
H7	-1.172	-0.413	1.477
H8	-0.273	2.184	0.842
H9	2.153	-1.216	-0.243
H10	1.172	0.413	1.477
H11	0.273	-2.184	0.842
H12	-2.153	1.216	-0.243
H13	-2.153	-1.216	0.243
H14	0.273	2.184	-0.842
H15	1.173	-0.413	-1.477
H16	2.153	1.216	0.243
H17	-0.273	-2.184	-0.842
H18	-1.173	0.413	-1.477

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5254	2.5578	2.7609	1.5456	1.5330	1.1061	3.0241	3.4743	2.8292	2.1795	2.1888	1.1038	3.4369	3.0459	3.8560	2.1829	2.1584
C2	2.5254		2.5253	1.5456	3.0454	1.5456	2.7025	1.1050	3.4921	2.1880	3.8112	2.1881	3.4922	1.1050	2.7024	2.1881	3.8108	2.1880
C3	2.5578	2.5253		1.5330	1.5456	2.7610	3.0457	3.4370	1.1038	2.1585	2.1830	3.8561	3.4744	3.0237	1.1061	2.1888	2.1795	2.8295
C4	2.7609	1.5456	1.5330		2.5254	2.5578	2.8292	2.1795	2.1888	1.1061	3.0241	3.4743	3.8560	2.1829	2.1584	1.1038	3.4369	3.0459
C5	1.5456	3.0454	1.5456	2.5254		2.5253	2.1880	3.8112	2.1881	2.7025	1.1050	3.4921	2.1881	3.8108	2.1880	3.4922	1.1050	2.7024
C6	1.5330	1.5456	2.7610	2.5578	2.5253		2.1585	2.1830	3.8561	3.0457	3.4370	1.1038	2.1888	2.1795	2.8295	3.4744	3.0237	1.1061
H7	1.1061	2.7025	3.0457	2.8292	2.1880	2.1585		2.8211	3.8288	2.4860	2.3725	2.5638	1.7688	3.7700	3.7715	3.9031	3.0535	3.0672
H8	3.0241	1.1050	3.4370	2.1795	3.8112	2.1830	2.8211		4.3154	2.3725	4.4024	2.3766	3.9314	1.7706	3.7699	2.6795	4.6815	3.0534
H9	3.4743	3.4921	1.1038	2.1888	2.1881	3.8561	3.8288	4.3154		2.5638	2.3766	4.9453	4.3331	3.9310	1.7689	2.4803	2.6797	3.9034
H10	2.8292	2.1880	2.1585	1.1061	2.7025	3.0457	2.4860	2.3725	2.5638		2.8211	3.8288	3.9031	3.0535	3.0672	1.7688	3.7700	3.7715
H11	2.1795	3.8112	2.1830	3.0241	1.1050	3.4370	2.3725	4.4024	2.3766	2.8211		4.3154	2.6795	4.6815	3.0534	3.9314	1.7706	3.7699
H12	2.1888	2.1881	3.8561	3.4743	3.4921	1.1038	2.5638	2.3766	4.9453	3.8288	4.3154		2.4803	2.6797	3.9034	4.3331	3.9310	1.7689
H13	1.1038	3.4922	3.4744	3.8560	2.1881	2.1888	1.7688	3.9314	4.3331	3.9031	2.6795	2.4803		4.3154	3.8291	4.9452	2.3766	2.5638
H14	3.4369	1.1050	3.0237	2.1829	3.8108	2.1795	3.7700	1.7706	3.9310	3.0535	4.6815	2.6797	4.3154		2.8205	2.3766	4.4015	2.3723
H15	3.0459	2.7024	1.1061	2.1584	2.1880	2.8295	3.7715	3.7699	1.7689	3.0672	3.0534	3.9034	3.8291	2.8205		2.5638	2.3723	2.4866
H16	3.8560	2.1881	2.1888	1.1038	3.4922	3.4744	3.9031	2.6795	2.4803	1.7688	3.9314	4.3331	4.9452	2.3766	2.5638		4.3154	3.8291
H17	2.1829	3.8108	2.1795	3.4369	1.1050	3.0237	3.0535	4.6815	2.6797	3.7700	1.7706	3.9310	2.3766	4.4015	2.3723	4.3154		2.8205
H18	2.1584	2.1880	2.8295	3.0459	2.7024	1.1061	3.0672	3.0534	3.9034	3.7715	3.7699	1.7689	2.5638	2.3723	2.4866	3.8291	2.8205

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.840	C1	C5	H11	109.501
C1	C5	H17	109.770	C1	C6	C3	66.092
C1	C6	H12	111.177	C1	C6	H18	108.665
C2	C4	C3	110.228	C2	C4	H10	110.099
C2	C4	H16	110.244	C2	C5	H11	126.773
C2	C5	H17	126.743	C3	C4	H10	108.667
C3	C4	H16	111.178	C3	C6	H12	171.494
C3	C6	H18	82.090	C4	C2	C5	55.840
C4	C2	H8	109.501	C4	C2	H14	109.770
C4	C3	C6	66.092	C4	C3	H9	111.177
C4	C3	H15	108.665	C5	C1	C6	110.228
C5	C1	H7	110.099	C5	C1	H13	110.244
C5	C2	H8	126.773	C5	C2	H14	126.743
C6	C1	H7	108.667	C6	C1	H13	111.178
C6	C3	H9	171.494	C6	C3	H15	82.090
H7	C1	H13	106.341	H8	C2	H14	106.484
H9	C3	H15	106.341	H10	C4	H16	106.341
H11	C5	H17	106.484	H12	C6	H18	106.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)