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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-235.890715
Energy at 298.15K	-235.905286
HF Energy	-235.890715
Nuclear repulsion energy	256.601911

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3098	2962	0.00
2	A_1g	3031	2898	0.00
3	A_1g	1514	1447	0.00
4	A_1g	1189	1136	0.00
5	A_1g	816	780	0.00
6	A_1g	380	363	0.00
7	A_1u	1380	1319	0.00
8	A_1u	1148	1097	0.00
9	A_1u	1120	1071	0.00
10	A_2g	1360	1300	0.00
11	A_2g	1078	1031	0.00
12	A_2u	3101	2964	114.76
13	A_2u	3042	2908	103.57
14	A_2u	1498	1432	16.11
15	A_2u	1050	1003	2.37
16	A_2u	522	499	0.68
17	E_g	3095	2959	0.00
17	E_g	3095	2959	0.00
18	E_g	3038	2905	0.00
18	E_g	3038	2905	0.00
19	E_g	1487	1421	0.00
19	E_g	1487	1421	0.00
20	E_g	1388	1327	0.00
20	E_g	1388	1327	0.00
21	E_g	1306	1249	0.00
21	E_g	1306	1249	0.00
22	E_g	1055	1008	0.00
22	E_g	1055	1008	0.00
23	E_g	795	760	0.00
23	E_g	795	760	0.00
24	E_g	433	414	0.00
24	E_g	433	414	0.00
25	E_u	3094	2958	114.64
25	E_u	3094	2958	114.64
26	E_u	3031	2898	27.13
26	E_u	3031	2898	27.13
27	E_u	1493	1428	6.43
27	E_u	1493	1428	6.43
28	E_u	1397	1335	0.00
28	E_u	1397	1335	0.00
29	E_u	1291	1234	1.69
29	E_u	1291	1234	1.69
30	E_u	920	880	1.78
30	E_u	920	880	1.78
31	E_u	881	842	2.65
31	E_u	881	842	2.65
32	E_u	227	217	0.01
32	E_u	227	217	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37593.6 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 35939.5 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 wB97X-D/cc-pVTZ

A	B	C
0.14472	0.14472	0.08261

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.458	0.226
C2	-1.262	0.729	0.226
C3	1.262	0.729	0.226
C4	0.000	1.458	-0.226
C5	-1.262	-0.729	-0.226
C6	1.262	-0.729	-0.226
H7	0.000	-1.528	1.319
H8	-1.323	0.764	1.319
H9	1.323	0.764	1.319
H10	0.000	1.528	-1.319
H11	-1.323	-0.764	-1.319
H12	1.323	-0.764	-1.319
H13	0.000	-2.485	-0.146
H14	-2.152	1.243	-0.146
H15	2.152	1.243	-0.146
H16	0.000	2.485	0.146
H17	-2.152	-1.243	0.146
H18	2.152	-1.243	0.146

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5250	2.5250	2.9505	1.5263	1.5263	1.0949	2.8071	2.8071	3.3615	2.1491	2.1491	1.0925	3.4731	3.4731	3.9438	2.1644	2.1644
C2	2.5250		2.5250	1.5263	1.5263	2.9505	2.8071	1.0949	2.8071	2.1491	2.1491	3.3615	3.4731	1.0925	3.4731	2.1644	2.1644	3.9438
C3	2.5250	2.5250		1.5263	2.9505	1.5263	2.8071	2.8071	1.0949	2.1491	3.3615	2.1491	3.4731	3.4731	1.0925	2.1644	3.9438	2.1644
C4	2.9505	1.5263	1.5263		2.5250	2.5250	3.3615	2.1491	2.1491	1.0949	2.8071	2.8071	3.9438	2.1644	2.1644	1.0925	3.4731	3.4731
C5	1.5263	1.5263	2.9505	2.5250		2.5250	2.1491	2.1491	3.3615	2.8071	1.0949	2.8071	2.1644	2.1644	3.9438	3.4731	1.0925	3.4731
C6	1.5263	2.9505	1.5263	2.5250	2.5250		2.1491	3.3615	2.1491	2.8071	2.8071	1.0949	2.1644	3.9438	2.1644	3.4731	3.4731	1.0925
H7	1.0949	2.8071	2.8071	3.3615	2.1491	2.1491		2.6460	2.6460	4.0364	3.0481	3.0481	1.7497	3.8014	3.8014	4.1808	2.4677	2.4677
H8	2.8071	1.0949	2.8071	2.1491	2.1491	3.3615	2.6460		2.6460	3.0481	3.0481	4.0364	3.8014	1.7497	3.8014	2.4677	2.4677	4.1808
H9	2.8071	2.8071	1.0949	2.1491	3.3615	2.1491	2.6460	2.6460		3.0481	4.0364	3.0481	3.8014	3.8014	1.7497	2.4677	4.1808	2.4677
H10	3.3615	2.1491	2.1491	1.0949	2.8071	2.8071	4.0364	3.0481	3.0481		2.6460	2.6460	4.1808	2.4677	2.4677	1.7497	3.8014	3.8014
H11	2.1491	2.1491	3.3615	2.8071	1.0949	2.8071	3.0481	3.0481	4.0364	2.6460		2.6460	2.4677	2.4677	4.1808	3.8014	1.7497	3.8014
H12	2.1491	3.3615	2.1491	2.8071	2.8071	1.0949	3.0481	4.0364	3.0481	2.6460	2.6460		2.4677	4.1808	2.4677	3.8014	3.8014	1.7497
H13	1.0925	3.4731	3.4731	3.9438	2.1644	2.1644	1.7497	3.8014	3.8014	4.1808	2.4677	2.4677		4.3044	4.3044	4.9788	2.5022	2.5022
H14	3.4731	1.0925	3.4731	2.1644	2.1644	3.9438	3.8014	1.7497	3.8014	2.4677	2.4677	4.1808	4.3044		4.3044	2.5022	2.5022	4.9788
H15	3.4731	3.4731	1.0925	2.1644	3.9438	2.1644	3.8014	3.8014	1.7497	2.4677	4.1808	2.4677	4.3044	4.3044		2.5022	4.9788	2.5022
H16	3.9438	2.1644	2.1644	1.0925	3.4731	3.4731	4.1808	2.4677	2.4677	1.7497	3.8014	3.8014	4.9788	2.5022	2.5022		4.3044	4.3044
H17	2.1644	2.1644	3.9438	3.4731	1.0925	3.4731	2.4677	2.4677	4.1808	3.8014	1.7497	3.8014	2.5022	2.5022	4.9788	4.3044		4.3044
H18	2.1644	3.9438	2.1644	3.4731	3.4731	1.0925	2.4677	4.1808	2.4677	3.8014	3.8014	1.7497	2.5022	4.9788	2.5022	4.3044	4.3044

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.612	C1	C5	H11	109.036
C1	C5	H17	110.378	C1	C6	C3	111.612
C1	C6	H12	109.036	C1	C6	H18	110.378
C2	C4	C3	111.612	C2	C4	H10	109.036
C2	C4	H16	110.378	C2	C5	H11	109.036
C2	C5	H17	110.378	C3	C4	H10	109.036
C3	C4	H16	110.378	C3	C6	H12	109.036
C3	C6	H18	110.378	C4	C2	C5	111.612
C4	C2	H8	109.036	C4	C2	H14	110.378
C4	C3	C6	111.612	C4	C3	H9	109.036
C4	C3	H15	110.378	C5	C1	C6	111.612
C5	C1	H7	109.036	C5	C1	H13	110.378
C5	C2	H8	109.036	C5	C2	H14	110.378
C6	C1	H7	109.036	C6	C1	H13	110.378
C6	C3	H9	109.036	C6	C3	H15	110.378
H7	C1	H13	106.238	H8	C2	H14	106.238
H9	C3	H15	106.238	H10	C4	H16	106.238
H11	C5	H17	106.238	H12	C6	H18	106.238

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.183
2	C	-0.183
3	C	-0.183
4	C	-0.183
5	C	-0.183
6	C	-0.183
7	H	0.087
8	H	0.087
9	H	0.087
10	H	0.087
11	H	0.087
12	H	0.087
13	H	0.096
14	H	0.096
15	H	0.096
16	H	0.096
17	H	0.096
18	H	0.096

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	-40.193	0.000	0.000
y	0.000	-40.193	0.000
z	0.000	0.000	-39.605

Traceless
	x	y	z
x	-0.294	0.000	0.000
y	0.000	-0.294	0.000
z	0.000	0.000	0.588

Polar
3z²-r²	1.176
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	10.551	0.000	0.000
y	0.000	10.549	0.003
z	0.000	0.003	9.271

<r²> (average value of r²) Å²

<r²>	164.739
(<r²>)^1/2	12.835

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-235.880877
Energy at 298.15K	-235.895249
HF Energy	-235.880877
Nuclear repulsion energy	256.809343

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	2975	102.23
2	A	3104	2967	0.02
3	A	3084	2948	19.19
4	A	3057	2923	0.04
5	A	3053	2918	66.21
6	A	3046	2912	0.01
7	A	1526	1459	0.00
8	A	1513	1447	12.09
9	A	1490	1425	0.00
10	A	1396	1335	0.00
11	A	1371	1311	0.01
12	A	1353	1294	0.34
13	A	1312	1254	0.00
14	A	1282	1225	0.00
15	A	1269	1213	0.35
16	A	1071	1023	0.46
17	A	1048	1002	0.00
18	A	951	909	0.00
19	A	919	878	0.00
20	A	819	783	0.00
21	A	784	749	2.05
22	A	475	454	0.00
23	A	436	417	0.29
24	A	282	270	0.00
25	A	111	106	0.03
26	B	3107	2970	82.30
27	B	3098	2962	61.50
28	B	3087	2951	32.23
29	B	3059	2924	69.72
30	B	3046	2912	12.56
31	B	3038	2904	23.00
32	B	1507	1441	5.21
33	B	1504	1438	5.28
34	B	1492	1427	0.91
35	B	1393	1332	0.02
36	B	1393	1331	0.24
37	B	1386	1325	0.34
38	B	1320	1262	1.83
39	B	1191	1138	1.50
40	B	1161	1110	0.42
41	B	1129	1079	0.00
42	B	1123	1073	0.01
43	B	1031	986	1.30
44	B	888	849	2.33
45	B	878	839	1.41
46	B	767	733	1.45
47	B	568	543	0.46
48	B	242	231	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37636.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 35980.2 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 wB97X-D/cc-pVTZ

A	B	C
0.14771	0.13994	0.08545

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	0.004	0.425
C2	-0.774	-1.264	-0.207
C3	-0.774	1.260	-0.213
C4	-1.357	-0.004	0.425
C5	0.774	1.264	-0.207
C6	0.774	-1.260	-0.213
H7	1.156	-0.001	1.499
H8	-1.150	-2.144	0.316
H9	-1.157	2.138	0.308
H10	-1.156	0.001	1.499
H11	1.150	2.144	0.316
H12	1.157	-2.138	0.308
H13	2.442	0.003	0.317
H14	-1.146	-1.336	-1.231
H15	-1.137	1.333	-1.241
H16	-2.442	-0.003	0.317
H17	1.146	1.336	-1.231
H18	1.137	-1.333	-1.241

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5595	2.5543	2.7136	1.5256	1.5309	1.0927	3.3030	3.2990	2.7326	2.1527	2.1546	1.0910	3.2867	3.2802	3.8007	2.1359	2.1472
C2	2.5595		2.5238	1.5256	2.9650	1.5486	2.8696	1.0905	3.4621	2.1585	3.9488	2.1811	3.4967	1.0916	2.8183	2.1562	3.3903	2.1738
C3	2.5543	2.5238		1.5309	1.5486	2.9570	2.8715	3.4649	1.0903	2.1590	2.1826	3.9423	3.4939	2.8126	1.0924	2.1579	2.1748	3.3807
C4	2.7136	1.5256	1.5309		2.5595	2.5543	2.7326	2.1527	2.1546	1.0927	3.3030	3.2990	3.8007	2.1359	2.1472	1.0910	3.2867	3.2802
C5	1.5256	2.9650	1.5486	2.5595		2.5238	2.1585	3.9488	2.1811	2.8696	1.0905	3.4621	2.1562	3.3903	2.1738	3.4967	1.0916	2.8183
C6	1.5309	1.5486	2.9570	2.5543	2.5238		2.1590	2.1826	3.9423	2.8715	3.4649	1.0903	2.1579	2.1748	3.3807	3.4939	2.8126	1.0924
H7	1.0927	2.8696	2.8715	2.7326	2.1585	2.1590		3.3629	3.3677	2.3118	2.4497	2.4466	1.7474	3.8126	3.8136	3.7876	3.0403	3.0465
H8	3.3030	1.0905	3.4649	2.1527	3.9488	2.1826	3.3629		4.2819	2.4497	4.8658	2.3064	4.1847	1.7461	3.8094	2.5013	4.4466	2.8830
H9	3.2990	3.4621	1.0903	2.1546	2.1811	3.9423	3.3677	4.2819		2.4466	2.3064	4.8614	4.1848	3.7993	1.7455	2.4970	2.8834	4.4389
H10	2.7326	2.1585	2.1590	1.0927	2.8696	2.8715	2.3118	2.4497	2.4466		3.3629	3.3677	3.7876	3.0403	3.0465	1.7474	3.8126	3.8136
H11	2.1527	3.9488	2.1826	3.3030	1.0905	3.4649	2.4497	4.8658	2.3064	3.3629		4.2819	2.5013	4.4466	2.8830	4.1847	1.7461	3.8094
H12	2.1546	2.1811	3.9423	3.2990	3.4621	1.0903	2.4466	2.3064	4.8614	3.3677	4.2819		2.4970	2.8834	4.4389	4.1848	3.7993	1.7455
H13	1.0910	3.4967	3.4939	3.8007	2.1562	2.1579	1.7474	4.1847	4.1848	3.7876	2.5013	2.4970		4.1307	4.1240	4.8848	2.4198	2.4316
H14	3.2867	1.0916	2.8126	2.1359	3.3903	2.1748	3.8126	1.7461	3.7993	3.0403	4.4466	2.8834	4.1307		2.6682	2.4198	3.5193	2.2828
H15	3.2802	2.8183	1.0924	2.1472	2.1738	3.3807	3.8136	3.8094	1.7455	3.0465	2.8830	4.4389	4.1240	2.6682		2.4316	2.2828	3.5037
H16	3.8007	2.1562	2.1579	1.0910	3.4967	3.4939	3.7876	2.5013	2.4970	1.7474	4.1847	4.1848	4.8848	2.4198	2.4316		4.1307	4.1240
H17	2.1359	3.3903	2.1748	3.2867	1.0916	2.8126	3.0403	4.4466	2.8834	3.8126	1.7461	3.7993	2.4198	3.5193	2.2828	4.1307		2.6682
H18	2.1472	2.1738	3.3807	3.2802	2.8183	1.0924	3.0465	2.8830	4.4389	3.8136	3.8094	1.7455	2.4316	2.2828	3.5037	4.1240	2.6682

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	59.673	C1	C5	H11	109.621
C1	C5	H17	108.249	C1	C6	C3	59.735
C1	C6	H12	109.417	C1	C6	H18	108.722
C2	C4	C3	111.325	C2	C4	H10	109.957
C2	C4	H16	109.867	C2	C5	H11	150.208
C2	C5	H17	103.498	C3	C4	H10	109.628
C3	C4	H16	109.637	C3	C6	H12	150.448
C3	C6	H18	103.350	C4	C2	C5	59.673
C4	C2	H8	109.621	C4	C2	H14	108.249
C4	C3	C6	59.735	C4	C3	H9	109.417
C4	C3	H15	108.722	C5	C1	C6	111.325
C5	C1	H7	109.957	C5	C1	H13	109.867
C5	C2	H8	150.208	C5	C2	H14	103.498
C6	C1	H7	109.628	C6	C1	H13	109.637
C6	C3	H9	150.448	C6	C3	H15	103.350
H7	C1	H13	106.300	H8	C2	H14	106.293
H9	C3	H15	106.201	H10	C4	H16	106.300
H11	C5	H17	106.293	H12	C6	H18	106.201

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.165
2	C	-0.214
3	C	-0.165
4	C	-0.165
5	C	-0.214
6	C	-0.165
7	H	0.083
8	H	0.093
9	H	0.095
10	H	0.083
11	H	0.093
12	H	0.095
13	H	0.095
14	H	0.093
15	H	0.083
16	H	0.095
17	H	0.093
18	H	0.083

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	-40.016	0.000	0.000
y	0.000	-40.345	0.000
z	0.000	0.000	-39.521

Traceless
	x	y	z
x	-0.083	0.000	0.000
y	0.000	-0.577	0.000
z	0.000	0.000	0.660

Polar
3z²-r²	1.319
x²-y²	0.329
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	10.405	0.000	0.000
y	0.000	10.511	0.000
z	0.000	0.000	9.200

<r²> (average value of r²) Å²

<r²>	163.297
(<r²>)^1/2	12.779

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)