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 HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-235.625752
Energy at 298.15K	-235.640276
HF Energy	-235.625752
Nuclear repulsion energy	256.082947

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3093	2953	0.00
2	A_1g	3034	2897	0.00
3	A_1g	1509	1440	0.00
4	A_1g	1182	1129	0.00
5	A_1g	822	785	0.00
6	A_1g	383	366	0.00
7	A_1u	1379	1317	0.00
8	A_1u	1137	1086	0.00
9	A_1u	1120	1070	0.00
10	A_2g	1341	1280	0.00
11	A_2g	1069	1021	0.00
12	A_2u	3101	2961	131.66
13	A_2u	3039	2902	88.40
14	A_2u	1492	1424	19.29
15	A_2u	1045	998	2.51
16	A_2u	519	495	0.48
17	E_g	3094	2954	0.00
17	E_g	3094	2954	0.00
18	E_g	3037	2900	0.00
18	E_g	3037	2900	0.00
19	E_g	1479	1412	0.00
19	E_g	1479	1412	0.00
20	E_g	1387	1324	0.00
20	E_g	1387	1324	0.00
21	E_g	1298	1239	0.00
21	E_g	1298	1239	0.00
22	E_g	1053	1006	0.00
22	E_g	1053	1006	0.00
23	E_g	793	758	0.00
23	E_g	793	758	0.00
24	E_g	425	406	0.00
24	E_g	425	406	0.00
25	E_u	3091	2951	108.96
25	E_u	3091	2951	108.95
26	E_u	3032	2895	40.64
26	E_u	3032	2895	40.64
27	E_u	1486	1419	7.37
27	E_u	1486	1419	7.37
28	E_u	1384	1321	0.04
28	E_u	1384	1321	0.04
29	E_u	1285	1227	1.87
29	E_u	1285	1227	1.87
30	E_u	916	875	1.92
30	E_u	916	875	1.92
31	E_u	883	843	2.94
31	E_u	883	843	2.94
32	E_u	232	221	0.01
32	E_u	232	221	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37508.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 35812.7 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 HSEh1PBE/6-31+G**

A	B	C
0.14423	0.14423	0.08239

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.458	0.229
C2	-1.263	0.729	0.229
C3	1.263	0.729	0.229
C4	0.000	1.458	-0.229
C5	-1.263	-0.729	-0.229
C6	1.263	-0.729	-0.229
H7	0.000	-1.521	1.328
H8	-1.317	0.761	1.328
H9	1.317	0.761	1.328
H10	0.000	1.521	-1.328
H11	-1.317	-0.761	-1.328
H12	1.317	-0.761	-1.328
H13	0.000	-2.491	-0.141
H14	-2.157	1.245	-0.141
H15	2.157	1.245	-0.141
H16	0.000	2.491	0.141
H17	-2.157	-1.245	0.141
H18	2.157	-1.245	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		2.5258	2.5258	2.9524	1.5288	1.5288	1.1001	2.8045	2.8045	3.3619	2.1557	2.1557	1.0968	3.4784	3.4784	3.9499	2.1692	2.1692
C2	2.5258		2.5258	1.5288	1.5288	2.9524	2.8045	1.1001	2.8045	2.1557	2.1557	3.3619	3.4784	1.0968	3.4784	2.1692	2.1692	3.9499
C3	2.5258	2.5258		1.5288	2.9524	1.5288	2.8045	2.8045	1.1001	2.1557	3.3619	2.1557	3.4784	3.4784	1.0968	2.1692	3.9499	2.1692
C4	2.9524	1.5288	1.5288		2.5258	2.5258	3.3619	2.1557	2.1557	1.1001	2.8045	2.8045	3.9499	2.1692	2.1692	1.0968	3.4784	3.4784
C5	1.5288	1.5288	2.9524	2.5258		2.5258	2.1557	2.1557	3.3619	2.8045	1.1001	2.8045	2.1692	2.1692	3.9499	3.4784	1.0968	3.4784
C6	1.5288	2.9524	1.5288	2.5258	2.5258		2.1557	3.3619	2.1557	2.8045	2.8045	1.1001	2.1692	3.9499	2.1692	3.4784	3.4784	1.0968
H7	1.1001	2.8045	2.8045	3.3619	2.1557	2.1557		2.6349	2.6349	4.0384	3.0604	3.0604	1.7600	3.8031	3.8031	4.1836	2.4772	2.4772
H8	2.8045	1.1001	2.8045	2.1557	2.1557	3.3619	2.6349		2.6349	3.0604	3.0604	4.0384	3.8031	1.7600	3.8031	2.4772	2.4772	4.1836
H9	2.8045	2.8045	1.1001	2.1557	3.3619	2.1557	2.6349	2.6349		3.0604	4.0384	3.0604	3.8031	3.8031	1.7600	2.4772	4.1836	2.4772
H10	3.3619	2.1557	2.1557	1.1001	2.8045	2.8045	4.0384	3.0604	3.0604		2.6349	2.6349	4.1836	2.4772	2.4772	1.7600	3.8031	3.8031
H11	2.1557	2.1557	3.3619	2.8045	1.1001	2.8045	3.0604	3.0604	4.0384	2.6349		2.6349	2.4772	2.4772	4.1836	3.8031	1.7600	3.8031
H12	2.1557	3.3619	2.1557	2.8045	2.8045	1.1001	3.0604	4.0384	3.0604	2.6349	2.6349		2.4772	4.1836	2.4772	3.8031	3.8031	1.7600
H13	1.0968	3.4784	3.4784	3.9499	2.1692	2.1692	1.7600	3.8031	3.8031	4.1836	2.4772	2.4772		4.3139	4.3139	4.9892	2.5066	2.5066
H14	3.4784	1.0968	3.4784	2.1692	2.1692	3.9499	3.8031	1.7600	3.8031	2.4772	2.4772	4.1836	4.3139		4.3139	2.5066	2.5066	4.9892
H15	3.4784	3.4784	1.0968	2.1692	3.9499	2.1692	3.8031	3.8031	1.7600	2.4772	4.1836	2.4772	4.3139	4.3139		2.5066	4.9892	2.5066
H16	3.9499	2.1692	2.1692	1.0968	3.4784	3.4784	4.1836	2.4772	2.4772	1.7600	3.8031	3.8031	4.9892	2.5066	2.5066		4.3139	4.3139
H17	2.1692	2.1692	3.9499	3.4784	1.0968	3.4784	2.4772	2.4772	4.1836	3.8031	1.7600	3.8031	2.5066	2.5066	4.9892	4.3139		4.3139
H18	2.1692	3.9499	2.1692	3.4784	3.4784	1.0968	2.4772	4.1836	2.4772	3.8031	3.8031	1.7600	2.5066	4.9892	2.5066	4.3139	4.3139

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.399	C1	C5	H11	109.085
C1	C5	H17	110.332	C1	C6	C3	111.399
C1	C6	H12	109.085	C1	C6	H18	110.332
C2	C4	C3	111.399	C2	C4	H10	109.085
C2	C4	H16	110.332	C2	C5	H11	109.085
C2	C5	H17	110.332	C3	C4	H10	109.085
C3	C4	H16	110.332	C3	C6	H12	109.085
C3	C6	H18	110.332	C4	C2	C5	111.399
C4	C2	H8	109.085	C4	C2	H14	110.332
C4	C3	C6	111.399	C4	C3	H9	109.085
C4	C3	H15	110.332	C5	C1	C6	111.399
C5	C1	H7	109.085	C5	C1	H13	110.332
C5	C2	H8	109.085	C5	C2	H14	110.332
C6	C1	H7	109.085	C6	C1	H13	110.332
C6	C3	H9	109.085	C6	C3	H15	110.332
H7	C1	H13	106.469	H8	C2	H14	106.469
H9	C3	H15	106.469	H10	C4	H16	106.469
H11	C5	H17	106.469	H12	C6	H18	106.469

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.314
2	C	-0.314
3	C	-0.314
4	C	-0.314
5	C	-0.314
6	C	-0.314
7	H	0.159
8	H	0.159
9	H	0.159
10	H	0.159
11	H	0.159
12	H	0.159
13	H	0.155
14	H	0.155
15	H	0.155
16	H	0.155
17	H	0.155
18	H	0.155

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.475	0.000	0.000
y	0.000	-40.475	0.000
z	0.000	0.000	-39.955

Traceless
	x	y	z
x	-0.260	0.000	0.000
y	0.000	-0.260	0.000
z	0.000	0.000	0.520

Polar
3z²-r²	1.040
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	10.426	0.000	0.000
y	0.000	10.427	-0.000
z	0.000	-0.000	9.165

<r²> (average value of r²) Å²

<r²>	165.425
(<r²>)^1/2	12.862

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-235.613948
Energy at 298.15K
HF Energy	-235.613948
Nuclear repulsion energy	255.635380

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	2976	119.35
2	A	3100	2960	0.81
3	A	3088	2948	0.00
4	A	3062	2923	9.93
5	A	3056	2918	55.61
6	A	3047	2909	0.12
7	A	1521	1453	0.81
8	A	1504	1436	13.06
9	A	1481	1414	0.00
10	A	1387	1324	0.00
11	A	1368	1306	0.44
12	A	1337	1276	0.00
13	A	1306	1247	0.15
14	A	1272	1215	0.00
15	A	1258	1201	0.00
16	A	1081	1032	0.41
17	A	1048	1000	0.00
18	A	963	920	0.00
19	A	886	846	0.00
20	A	817	780	0.08
21	A	778	742	2.39
22	A	463	443	0.00
23	A	443	423	0.31
24	A	296	282	0.01
25	A	98i	94i	0.00
26	B	3110	2969	54.96
27	B	3099	2959	49.09
28	B	3087	2948	58.10
29	B	3062	2923	80.55
30	B	3047	2909	3.71
31	B	3042	2905	49.92
32	B	1504	1436	6.75
33	B	1492	1425	5.11
34	B	1482	1415	0.77
35	B	1388	1325	1.24
36	B	1376	1313	1.16
37	B	1375	1313	0.80
38	B	1311	1252	1.58
39	B	1176	1123	0.08
40	B	1162	1109	1.78
41	B	1145	1093	0.01
42	B	1115	1064	0.14
43	B	1013	967	1.50
44	B	883	844	2.55
45	B	881	842	2.08
46	B	776	741	1.25
47	B	552	527	0.94
48	B	219	209	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37437.4 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 35745.3 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 HSEh1PBE/6-31+G**

A	B	C
0.14483	0.14030	0.08394

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.358	-0.004	0.426
C2	0.775	1.266	-0.209
C3	0.775	-1.262	-0.213
C4	1.358	0.004	0.426
C5	-0.775	-1.266	-0.209
C6	-0.775	1.262	-0.213
H7	-1.155	0.000	1.505
H8	1.154	2.150	0.316
H9	1.159	-2.144	0.311
H10	1.155	-0.000	1.505
H11	-1.154	-2.150	0.316
H12	-1.159	2.144	0.311
H13	-2.449	-0.003	0.321
H14	1.149	1.337	-1.237
H15	1.142	-1.337	-1.244
H16	2.449	0.003	0.321
H17	-1.149	-1.337	-1.237
H18	-1.142	1.337	-1.244

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5621	2.5569	2.7152	1.5275	1.5328	1.0978	3.3107	3.3056	2.7341	2.1582	2.1603	1.0964	3.2937	3.2882	3.8080	2.1418	2.1529
C2	2.5621		2.5273	1.5275	2.9684	1.5504	2.8744	1.0960	3.4704	2.1639	3.9578	2.1874	3.5048	1.0968	2.8247	2.1626	3.3962	2.1800
C3	2.5569	2.5273		1.5328	1.5504	2.9615	2.8751	3.4731	1.0957	2.1645	2.1888	3.9516	3.5020	2.8184	1.0976	2.1643	2.1812	3.3897
C4	2.7152	1.5275	1.5328		2.5621	2.5569	2.7341	2.1582	2.1603	1.0978	3.3107	3.3056	3.8080	2.1418	2.1529	1.0964	3.2937	3.2882
C5	1.5275	2.9684	1.5504	2.5621		2.5273	2.1639	3.9578	2.1874	2.8744	1.0960	3.4704	2.1626	3.3962	2.1800	3.5048	1.0968	2.8247
C6	1.5328	1.5504	2.9615	2.5569	2.5273		2.1645	2.1888	3.9516	2.8751	3.4731	1.0957	2.1643	2.1812	3.3897	3.5020	2.8184	1.0976
H7	1.0978	2.8744	2.8751	2.7341	2.1639	2.1645		3.3711	3.3729	2.3093	2.4567	2.4536	1.7543	3.8227	3.8235	3.7932	3.0509	3.0570
H8	3.3107	1.0960	3.4731	2.1582	3.9578	2.1888	3.3711		4.2939	2.4567	4.8802	2.3135	4.1970	1.7536	3.8200	2.5076	4.4583	2.8928
H9	3.3056	3.4704	1.0957	2.1603	2.1874	3.9516	3.3729	4.2939		2.4536	2.3135	4.8747	4.1959	3.8100	1.7529	2.5041	2.8944	4.4531
H10	2.7341	2.1639	2.1645	1.0978	2.8744	2.8751	2.3093	2.4567	2.4536		3.3711	3.3729	3.7932	3.0509	3.0570	1.7543	3.8227	3.8235
H11	2.1582	3.9578	2.1888	3.3107	1.0960	3.4731	2.4567	4.8802	2.3135	3.3711		4.2939	2.5076	4.4583	2.8928	4.1970	1.7536	3.8200
H12	2.1603	2.1874	3.9516	3.3056	3.4704	1.0957	2.4536	2.3135	4.8747	3.3729	4.2939		2.5041	2.8944	4.4531	4.1959	3.8100	1.7529
H13	1.0964	3.5048	3.5020	3.8080	2.1626	2.1643	1.7543	4.1970	4.1959	3.7932	2.5076	2.5041		4.1432	4.1378	4.8978	2.4287	2.4396
H14	3.2937	1.0968	2.8184	2.1418	3.3962	2.1812	3.8227	1.7536	3.8100	3.0509	4.4583	2.8944	4.1432		2.6738	2.4287	3.5256	2.2905
H15	3.2882	2.8247	1.0976	2.1529	2.1800	3.3897	3.8235	3.8200	1.7529	3.0570	2.8928	4.4531	4.1378	2.6738		2.4396	2.2905	3.5158
H16	3.8080	2.1626	2.1643	1.0964	3.5048	3.5020	3.7932	2.5076	2.5041	1.7543	4.1970	4.1959	4.8978	2.4287	2.4396		4.1432	4.1378
H17	2.1418	3.3962	2.1812	3.2937	1.0968	2.8184	3.0509	4.4583	2.8944	3.8227	1.7536	3.8100	2.4287	3.5256	2.2905	4.1432		2.6738
H18	2.1529	2.1800	3.3897	3.2882	2.8247	1.0976	3.0570	2.8928	4.4531	3.8235	3.8200	1.7529	2.4396	2.2905	3.5158	4.1378	2.6738

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	59.663	C1	C5	H11	109.602
C1	C5	H17	108.278	C1	C6	C3	59.687
C1	C6	H12	109.419	C1	C6	H18	108.736
C2	C4	C3	111.347	C2	C4	H10	109.945
C2	C4	H16	109.925	C2	C5	H11	150.295
C2	C5	H17	103.500	C3	C4	H10	109.629
C3	C4	H16	109.692	C3	C6	H12	150.414
C3	C6	H18	103.476	C4	C2	C5	59.663
C4	C2	H8	109.602	C4	C2	H14	108.278
C4	C3	C6	59.687	C4	C3	H9	109.419
C4	C3	H15	108.736	C5	C1	C6	111.347
C5	C1	H7	109.945	C5	C1	H13	109.925
C5	C2	H8	150.295	C5	C2	H14	103.500
C6	C1	H7	109.629	C6	C1	H13	109.692
C6	C3	H9	150.414	C6	C3	H15	103.476
H7	C1	H13	106.169	H8	C2	H14	106.204
H9	C3	H15	106.108	H10	C4	H16	106.169
H11	C5	H17	106.204	H12	C6	H18	106.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.272
2	C	-0.343
3	C	-0.343
4	C	-0.272
5	C	-0.343
6	C	-0.343
7	H	0.161
8	H	0.159
9	H	0.159
10	H	0.161
11	H	0.159
12	H	0.159
13	H	0.157
14	H	0.161
15	H	0.161
16	H	0.157
17	H	0.161
18	H	0.161

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.036	0.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.428	0.054	0.000
y	0.054	-40.521	0.000
z	0.000	0.000	-39.768

Traceless
	x	y	z
x	-0.283	0.054	0.000
y	0.054	-0.423	0.000
z	0.000	0.000	0.707

Polar
3z²-r²	1.413
x²-y²	0.093
xy	0.054
xz	0.000
yz	0.000

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

	x	y	z
x	10.278	-0.005	0.000
y	-0.005	10.287	0.000
z	0.000	0.000	9.019

<r²> (average value of r²) Å²

<r²>	165.302
(<r²>)^1/2	12.857

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)