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 B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.564158
Energy at 298.15K	-235.578741
HF Energy	-235.305890
Nuclear repulsion energy	255.597328

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3104	2947	0.00
2	A_1g	3055	2900	0.00
3	A_1g	1559	1480	0.00
4	A_1g	1213	1151	0.00
5	A_1g	822	780	0.00
6	A_1g	387	367	0.00
7	A_1u	1412	1340	0.00
8	A_1u	1153	1095	0.00
9	A_1u	1127	1070	0.00
10	A_2g	1377	1307	0.00
11	A_2g	1092	1036	0.00
12	A_2u	3114	2956	142.60
13	A_2u	3058	2903	64.22
14	A_2u	1543	1464	12.49
15	A_2u	1063	1009	1.66
16	A_2u	529	503	0.41
17	E_g	3106	2948	0.00
17	E_g	3106	2948	0.00
18	E_g	3056	2901	0.00
18	E_g	3056	2901	0.00
19	E_g	1531	1453	0.00
19	E_g	1531	1453	0.00
20	E_g	1418	1346	0.00
20	E_g	1418	1346	0.00
21	E_g	1321	1254	0.00
21	E_g	1321	1254	0.00
22	E_g	1059	1005	0.00
22	E_g	1059	1005	0.00
23	E_g	810	769	0.00
23	E_g	810	769	0.00
24	E_g	432	410	0.00
24	E_g	432	410	0.00
25	E_u	3102	2944	106.06
25	E_u	3102	2944	106.07
26	E_u	3052	2897	33.73
26	E_u	3052	2897	33.72
27	E_u	1538	1460	2.93
27	E_u	1538	1460	2.94
28	E_u	1419	1347	2.07
28	E_u	1419	1347	2.07
29	E_u	1315	1248	2.82
29	E_u	1315	1248	2.82
30	E_u	937	889	2.01
30	E_u	937	889	2.01
31	E_u	885	841	1.30
31	E_u	885	840	1.30
32	E_u	236	224	0.02
32	E_u	236	224	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38020.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 36088.9 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 B2PLYP/6-31G*

A	B	C
0.14357	0.14357	0.08199

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.462	0.231
C2	-1.266	0.731	0.231
C3	1.266	0.731	0.231
C4	0.000	1.462	-0.231
C5	-1.266	-0.731	-0.231
C6	1.266	-0.731	-0.231
H7	0.000	-1.524	1.327
H8	-1.320	0.762	1.327
H9	1.320	0.762	1.327
H10	0.000	1.524	-1.327
H11	-1.320	-0.762	-1.327
H12	1.320	-0.762	-1.327
H13	0.000	-2.493	-0.141
H14	-2.159	1.247	-0.141
H15	2.159	1.247	-0.141
H16	0.000	2.493	0.141
H17	-2.159	-1.247	0.141
H18	2.159	-1.247	0.141

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5329	2.5329	2.9609	1.5334	1.5334	1.0984	2.8096	2.8096	3.3687	2.1588	2.1588	1.0959	3.4842	3.4842	3.9568	2.1719	2.1719
C2	2.5329		2.5329	1.5334	1.5334	2.9609	2.8096	1.0984	2.8096	2.1588	2.1588	3.3687	3.4842	1.0959	3.4842	2.1719	2.1719	3.9568
C3	2.5329	2.5329		1.5334	2.9609	1.5334	2.8096	2.8096	1.0984	2.1588	3.3687	2.1588	3.4842	3.4842	1.0959	2.1719	3.9568	2.1719
C4	2.9609	1.5334	1.5334		2.5329	2.5329	3.3687	2.1588	2.1588	1.0984	2.8096	2.8096	3.9568	2.1719	2.1719	1.0959	3.4842	3.4842
C5	1.5334	1.5334	2.9609	2.5329		2.5329	2.1588	2.1588	3.3687	2.8096	1.0984	2.8096	2.1719	2.1719	3.9568	3.4842	1.0959	3.4842
C6	1.5334	2.9609	1.5334	2.5329	2.5329		2.1588	3.3687	2.1588	2.8096	2.8096	1.0984	2.1719	3.9568	2.1719	3.4842	3.4842	1.0959
H7	1.0984	2.8096	2.8096	3.3687	2.1588	2.1588		2.6403	2.6403	4.0425	3.0612	3.0612	1.7590	3.8074	3.8074	4.1893	2.4795	2.4795
H8	2.8096	1.0984	2.8096	2.1588	2.1588	3.3687	2.6403		2.6403	3.0612	3.0612	4.0425	3.8074	1.7590	3.8074	2.4795	2.4795	4.1893
H9	2.8096	2.8096	1.0984	2.1588	3.3687	2.1588	2.6403	2.6403		3.0612	4.0425	3.0612	3.8074	3.8074	1.7590	2.4795	4.1893	2.4795
H10	3.3687	2.1588	2.1588	1.0984	2.8096	2.8096	4.0425	3.0612	3.0612		2.6403	2.6403	4.1893	2.4795	2.4795	1.7590	3.8074	3.8074
H11	2.1588	2.1588	3.3687	2.8096	1.0984	2.8096	3.0612	3.0612	4.0425	2.6403		2.6403	2.4795	2.4795	4.1893	3.8074	1.7590	3.8074
H12	2.1588	3.3687	2.1588	2.8096	2.8096	1.0984	3.0612	4.0425	3.0612	2.6403	2.6403		2.4795	4.1893	2.4795	3.8074	3.8074	1.7590
H13	1.0959	3.4842	3.4842	3.9568	2.1719	2.1719	1.7590	3.8074	3.8074	4.1893	2.4795	2.4795		4.3187	4.3187	4.9947	2.5092	2.5092
H14	3.4842	1.0959	3.4842	2.1719	2.1719	3.9568	3.8074	1.7590	3.8074	2.4795	2.4795	4.1893	4.3187		4.3187	2.5092	2.5092	4.9947
H15	3.4842	3.4842	1.0959	2.1719	3.9568	2.1719	3.8074	3.8074	1.7590	2.4795	4.1893	2.4795	4.3187	4.3187		2.5092	4.9947	2.5092
H16	3.9568	2.1719	2.1719	1.0959	3.4842	3.4842	4.1893	2.4795	2.4795	1.7590	3.8074	3.8074	4.9947	2.5092	2.5092		4.3187	4.3187
H17	2.1719	2.1719	3.9568	3.4842	1.0959	3.4842	2.4795	2.4795	4.1893	3.8074	1.7590	3.8074	2.5092	2.5092	4.9947	4.3187		4.3187
H18	2.1719	3.9568	2.1719	3.4842	3.4842	1.0959	2.4795	4.1893	2.4795	3.8074	3.8074	1.7590	2.5092	4.9947	2.5092	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	111.359	C1	C5	H11	109.105
C1	C5	H17	110.282	C1	C6	C3	111.359
C1	C6	H12	109.105	C1	C6	H18	110.282
C2	C4	C3	111.359	C2	C4	H10	109.105
C2	C4	H16	110.282	C2	C5	H11	109.105
C2	C5	H17	110.282	C3	C4	H10	109.105
C3	C4	H16	110.282	C3	C6	H12	109.105
C3	C6	H18	110.282	C4	C2	C5	111.359
C4	C2	H8	109.105	C4	C2	H14	110.282
C4	C3	C6	111.359	C4	C3	H9	109.105
C4	C3	H15	110.282	C5	C1	C6	111.359
C5	C1	H7	109.105	C5	C1	H13	110.282
C5	C2	H8	109.105	C5	C2	H14	110.282
C6	C1	H7	109.105	C6	C1	H13	110.282
C6	C3	H9	109.105	C6	C3	H15	110.282
H7	C1	H13	106.575	H8	C2	H14	106.575
H9	C3	H15	106.575	H10	C4	H16	106.575
H11	C5	H17	106.575	H12	C6	H18	106.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.280
2	C	-0.280
3	C	-0.280
4	C	-0.280
5	C	-0.280
6	C	-0.280
7	H	0.137
8	H	0.137
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.137
13	H	0.143
14	H	0.143
15	H	0.143
16	H	0.143
17	H	0.143
18	H	0.143

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.283	0.000	0.000
y	0.000	9.283	0.000
z	0.000	0.000	8.273

<r²> (average value of r²) Å²

<r²>	165.863
(<r²>)^1/2	12.879

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.553693
Energy at 298.15K	-235.568034
HF Energy	-235.295356
Nuclear repulsion energy	255.828789

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	2971	119.05
2	A	3116	2957	0.01
3	A	3101	2943	7.05
4	A	3077	2921	0.00
5	A	3072	2916	54.48
6	A	3066	2910	0.01
7	A	1570	1491	0.00
8	A	1555	1476	8.65
9	A	1537	1459	0.00
10	A	1419	1347	0.00
11	A	1393	1322	0.00
12	A	1369	1299	0.29
13	A	1326	1258	0.00
14	A	1297	1231	0.00
15	A	1284	1219	0.32
16	A	1080	1025	0.26
17	A	1053	999	0.00
18	A	964	915	0.00
19	A	922	875	0.02
20	A	825	783	0.00
21	A	797	756	1.70
22	A	472	448	0.00
23	A	434	412	0.29
24	A	281	267	0.00
25	A	116	110	0.02
26	B	3123	2964	63.79
27	B	3113	2955	59.10
28	B	3103	2945	47.39
29	B	3076	2920	70.31
30	B	3064	2909	8.78
31	B	3059	2904	26.54
32	B	1551	1472	2.20
33	B	1546	1468	1.53
34	B	1537	1459	0.03
35	B	1414	1342	2.44
36	B	1414	1342	1.60
37	B	1408	1337	1.57
38	B	1337	1269	1.23
39	B	1202	1141	2.46
40	B	1175	1115	0.04
41	B	1135	1077	0.03
42	B	1131	1074	0.00
43	B	1039	986	1.28
44	B	892	846	1.29
45	B	882	838	0.75
46	B	782	743	1.41
47	B	561	532	0.74
48	B	243	231	0.04

Unscaled Zero Point Vibrational Energy (zpe) 38019.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 36087.9 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 B2PLYP/6-31G*

A	B	C
0.14653	0.13889	0.08477

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.224	-0.680	-0.378
C2	0.022	1.515	-0.016
C3	-1.224	-0.642	0.396
C4	-1.224	0.680	-0.378
C5	-0.022	-1.515	-0.016
C6	1.224	0.642	0.396
H7	1.226	-0.445	-1.448
H8	0.291	2.138	-0.877
H9	-2.165	-1.179	0.234
H10	-1.226	0.445	-1.448
H11	-0.291	-2.138	-0.877
H12	2.165	1.179	0.234
H13	2.139	-1.250	-0.185
H14	-0.225	2.209	0.795
H15	-1.189	-0.414	1.468
H16	-2.139	1.250	-0.185
H17	0.225	-2.209	0.795
H18	1.189	0.414	1.468

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5285	2.5683	2.8013	1.5430	1.5316	1.0959	3.0107	3.4800	2.9010	2.1613	2.1713	1.0947	3.4385	3.0494	3.8828	2.1706	2.1455
C2	2.5285		2.5247	1.5430	3.0298	1.5419	2.7091	1.0963	3.4788	2.1796	3.7660	2.1834	3.4863	1.0962	2.7181	2.1841	3.8167	2.1852
C3	2.5683	2.5247		1.5316	1.5419	2.7644	3.0729	3.4124	1.0955	2.1406	2.1755	3.8507	3.4672	3.0472	1.0961	2.1804	2.1717	2.8432
C4	2.8013	1.5430	1.5316		2.5285	2.5683	2.9010	2.1613	2.1713	1.0959	3.0107	3.4800	3.8828	2.1706	2.1455	1.0947	3.4385	3.0494
C5	1.5430	3.0298	1.5419	2.5285		2.5247	2.1796	3.7660	2.1834	2.7091	1.0963	3.4788	2.1841	3.8167	2.1852	3.4863	1.0962	2.7181
C6	1.5316	1.5419	2.7644	2.5683	2.5247		2.1406	2.1755	3.8507	3.0729	3.4124	1.0955	2.1804	2.1717	2.8432	3.4672	3.0472	1.0961
H7	1.0959	2.7091	3.0729	2.9010	2.1796	2.1406		2.8060	3.8554	2.6083	2.3435	2.5194	1.7538	3.7657	3.7857	3.9737	3.0238	3.0398
H8	3.0107	1.0963	3.4124	2.1613	3.7660	2.1755	2.8060		4.2741	2.3435	4.3157	2.3806	3.9211	1.7512	3.7684	2.6781	4.6583	3.0461
H9	3.4800	3.4788	1.0955	2.1713	2.1834	3.8507	3.8554	4.2741		2.5194	2.3806	4.9303	4.3251	3.9444	1.7497	2.4650	2.6624	3.9123
H10	2.9010	2.1796	2.1406	1.0959	2.7091	3.0729	2.6083	2.3435	2.5194		2.8060	3.8554	3.9737	3.0238	3.0398	1.7538	3.7657	3.7857
H11	2.1613	3.7660	2.1755	3.0107	1.0963	3.4124	2.3435	4.3157	2.3806	2.8060		4.2741	2.6781	4.6583	3.0461	3.9211	1.7512	3.7684
H12	2.1713	2.1834	3.8507	3.4800	3.4788	1.0955	2.5194	2.3806	4.9303	3.8554	4.2741		2.4650	2.6624	3.9123	4.3251	3.9444	1.7497
H13	1.0947	3.4863	3.4672	3.8828	2.1841	2.1804	1.7538	3.9211	4.3251	3.9737	2.6781	2.4650		4.3031	3.8087	4.9553	2.3549	2.5309
H14	3.4385	1.0962	3.0472	2.1706	3.8167	2.1717	3.7657	1.7512	3.9444	3.0238	4.6583	2.6624	4.3031		2.8744	2.3549	4.4413	2.3821
H15	3.0494	2.7181	1.0961	2.1455	2.1852	2.8432	3.7857	3.7684	1.7497	3.0398	3.0461	3.9123	3.8087	2.8744		2.5309	2.3821	2.5171
H16	3.8828	2.1841	2.1804	1.0947	3.4863	3.4672	3.9737	2.6781	2.4650	1.7538	3.9211	4.3251	4.9553	2.3549	2.5309		4.3031	3.8087
H17	2.1706	3.8167	2.1717	3.4385	1.0962	3.0472	3.0238	4.6583	2.6624	3.7657	1.7512	3.9444	2.3549	4.4413	2.3821	4.3031		2.8744
H18	2.1455	2.1852	2.8432	3.0494	2.7181	1.0961	3.0398	3.0461	3.9123	3.7857	3.7684	1.7497	2.5309	2.3821	2.5171	3.8087	2.8744

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.451	C1	C5	H11	108.771
C1	C5	H17	109.496	C1	C6	C3	66.388
C1	C6	H12	110.376	C1	C6	H18	108.332
C2	C4	C3	110.393	C2	C4	H10	110.217
C2	C4	H16	110.637	C2	C5	H11	124.907
C2	C5	H17	129.065	C3	C4	H10	107.962
C3	C4	H16	111.145	C3	C6	H12	171.225
C3	C6	H18	82.800	C4	C2	C5	56.451
C4	C2	H8	108.771	C4	C2	H14	109.496
C4	C3	C6	66.388	C4	C3	H9	110.376
C4	C3	H15	108.332	C5	C1	C6	110.393
C5	C1	H7	110.217	C5	C1	H13	110.637
C5	C2	H8	124.907	C5	C2	H14	129.065
C6	C1	H7	107.962	C6	C1	H13	111.145
C6	C3	H9	171.225	C6	C3	H15	82.800
H7	C1	H13	106.374	H8	C2	H14	106.024
H9	C3	H15	105.956	H10	C4	H16	106.374
H11	C5	H17	106.024	H12	C6	H18	105.956

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.289
2	C	-0.280
3	C	-0.289
4	C	-0.289
5	C	-0.280
6	C	-0.289
7	H	0.142
8	H	0.143
9	H	0.144
10	H	0.142
11	H	0.143
12	H	0.144
13	H	0.145
14	H	0.143
15	H	0.142
16	H	0.145
17	H	0.143
18	H	0.142

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.121	-0.000	0.000
y	-0.000	9.181	0.000
z	0.000	0.000	8.204

<r²> (average value of r²) Å²

<r²>	164.411
(<r²>)^1/2	12.822

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)