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/6-31G*

	hartrees
Energy at 0K	-235.606094
Energy at 298.15K	-235.620624
Nuclear repulsion energy	256.132297

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3102	2950	0.00
2	A_1g	3044	2895	0.00
3	A_1g	1535	1460	0.00
4	A_1g	1195	1136	0.00
5	A_1g	828	788	0.00
6	A_1g	385	366	0.00
7	A_1u	1399	1330	0.00
8	A_1u	1147	1090	0.00
9	A_1u	1127	1072	0.00
10	A_2g	1357	1291	0.00
11	A_2g	1079	1026	0.00
12	A_2u	3110	2957	127.50
13	A_2u	3050	2900	74.47
14	A_2u	1517	1443	16.65
15	A_2u	1053	1002	1.92
16	A_2u	520	495	0.56
17	E_g	3102	2950	0.00
17	E_g	3102	2950	0.00
18	E_g	3047	2898	0.00
18	E_g	3047	2898	0.00
19	E_g	1504	1431	0.00
19	E_g	1504	1431	0.00
20	E_g	1405	1336	0.00
20	E_g	1405	1336	0.00
21	E_g	1312	1248	0.00
21	E_g	1312	1248	0.00
22	E_g	1060	1008	0.00
22	E_g	1060	1008	0.00
23	E_g	799	760	0.00
23	E_g	799	760	0.00
24	E_g	427	406	0.00
24	E_g	427	406	0.00
25	E_u	3099	2947	105.20
25	E_u	3099	2947	105.20
26	E_u	3042	2893	33.02
26	E_u	3042	2893	33.02
27	E_u	1512	1438	4.91
27	E_u	1512	1438	4.91
28	E_u	1402	1333	0.83
28	E_u	1402	1333	0.83
29	E_u	1300	1236	2.68
29	E_u	1300	1236	2.68
30	E_u	924	879	2.10
30	E_u	924	879	2.10
31	E_u	889	846	2.22
31	E_u	889	846	2.22
32	E_u	233	221	0.03
32	E_u	233	221	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37779.5 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 35928.3 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/6-31G*

A	B	C
0.14430	0.14430	0.08246

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.458	0.230
C2	-1.262	0.729	0.230
C3	1.262	0.729	0.230
C4	0.000	1.458	-0.230
C5	-1.262	-0.729	-0.230
C6	1.262	-0.729	-0.230
H7	0.000	-1.519	1.329
H8	-1.315	0.759	1.329
H9	1.315	0.759	1.329
H10	0.000	1.519	-1.329
H11	-1.315	-0.759	-1.329
H12	1.315	-0.759	-1.329
H13	0.000	-2.491	-0.139
H14	-2.157	1.245	-0.139
H15	2.157	1.245	-0.139
H16	0.000	2.491	0.139
H17	-2.157	-1.245	0.139
H18	2.157	-1.245	0.139

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5247	2.5247	2.9513	1.5285	1.5285	1.1003	2.8021	2.8021	3.3598	2.1556	2.1556	1.0972	3.4779	3.4779	3.9495	2.1694	2.1694
C2	2.5247		2.5247	1.5285	1.5285	2.9513	2.8021	1.1003	2.8021	2.1556	2.1556	3.3598	3.4779	1.0972	3.4779	2.1694	2.1694	3.9495
C3	2.5247	2.5247		1.5285	2.9513	1.5285	2.8021	2.8021	1.1003	2.1556	3.3598	2.1556	3.4779	3.4779	1.0972	2.1694	3.9495	2.1694
C4	2.9513	1.5285	1.5285		2.5247	2.5247	3.3598	2.1556	2.1556	1.1003	2.8021	2.8021	3.9495	2.1694	2.1694	1.0972	3.4779	3.4779
C5	1.5285	1.5285	2.9513	2.5247		2.5247	2.1556	2.1556	3.3598	2.8021	1.1003	2.8021	2.1694	2.1694	3.9495	3.4779	1.0972	3.4779
C6	1.5285	2.9513	1.5285	2.5247	2.5247		2.1556	3.3598	2.1556	2.8021	2.8021	1.1003	2.1694	3.9495	2.1694	3.4779	3.4779	1.0972
H7	1.1003	2.8021	2.8021	3.3598	2.1556	2.1556		2.6305	2.6305	4.0357	3.0606	3.0606	1.7606	3.8011	3.8011	4.1822	2.4783	2.4783
H8	2.8021	1.1003	2.8021	2.1556	2.1556	3.3598	2.6305		2.6305	3.0606	3.0606	4.0357	3.8011	1.7606	3.8011	2.4783	2.4783	4.1822
H9	2.8021	2.8021	1.1003	2.1556	3.3598	2.1556	2.6305	2.6305		3.0606	4.0357	3.0606	3.8011	3.8011	1.7606	2.4783	4.1822	2.4783
H10	3.3598	2.1556	2.1556	1.1003	2.8021	2.8021	4.0357	3.0606	3.0606		2.6305	2.6305	4.1822	2.4783	2.4783	1.7606	3.8011	3.8011
H11	2.1556	2.1556	3.3598	2.8021	1.1003	2.8021	3.0606	3.0606	4.0357	2.6305		2.6305	2.4783	2.4783	4.1822	3.8011	1.7606	3.8011
H12	2.1556	3.3598	2.1556	2.8021	2.8021	1.1003	3.0606	4.0357	3.0606	2.6305	2.6305		2.4783	4.1822	2.4783	3.8011	3.8011	1.7606
H13	1.0972	3.4779	3.4779	3.9495	2.1694	2.1694	1.7606	3.8011	3.8011	4.1822	2.4783	2.4783		4.3142	4.3142	4.9894	2.5064	2.5064
H14	3.4779	1.0972	3.4779	2.1694	2.1694	3.9495	3.8011	1.7606	3.8011	2.4783	2.4783	4.1822	4.3142		4.3142	2.5064	2.5064	4.9894
H15	3.4779	3.4779	1.0972	2.1694	3.9495	2.1694	3.8011	3.8011	1.7606	2.4783	4.1822	2.4783	4.3142	4.3142		2.5064	4.9894	2.5064
H16	3.9495	2.1694	2.1694	1.0972	3.4779	3.4779	4.1822	2.4783	2.4783	1.7606	3.8011	3.8011	4.9894	2.5064	2.5064		4.3142	4.3142
H17	2.1694	2.1694	3.9495	3.4779	1.0972	3.4779	2.4783	2.4783	4.1822	3.8011	1.7606	3.8011	2.5064	2.5064	4.9894	4.3142		4.3142
H18	2.1694	3.9495	2.1694	3.4779	3.4779	1.0972	2.4783	4.1822	2.4783	3.8011	3.8011	1.7606	2.5064	4.9894	2.5064	4.3142	4.3142

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.355	C1	C5	H11	109.085
C1	C5	H17	110.346	C1	C6	C3	111.355
C1	C6	H12	109.085	C1	C6	H18	110.346
C2	C4	C3	111.355	C2	C4	H10	109.085
C2	C4	H16	110.346	C2	C5	H11	109.085
C2	C5	H17	110.346	C3	C4	H10	109.085
C3	C4	H16	110.346	C3	C6	H12	109.085
C3	C6	H18	110.346	C4	C2	C5	111.355
C4	C2	H8	109.085	C4	C2	H14	110.346
C4	C3	C6	111.355	C4	C3	H9	109.085
C4	C3	H15	110.346	C5	C1	C6	111.355
C5	C1	H7	109.085	C5	C1	H13	110.346
C5	C2	H8	109.085	C5	C2	H14	110.346
C6	C1	H7	109.085	C6	C1	H13	110.346
C6	C3	H9	109.085	C6	C3	H15	110.346
H7	C1	H13	106.487	H8	C2	H14	106.487
H9	C3	H15	106.487	H10	C4	H16	106.487
H11	C5	H17	106.487	H12	C6	H18	106.487

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.315
2	C	-0.315
3	C	-0.315
4	C	-0.315
5	C	-0.315
6	C	-0.315
7	H	0.155
8	H	0.155
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.155
13	H	0.160
14	H	0.160
15	H	0.160
16	H	0.160
17	H	0.160
18	H	0.160

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	-39.745	0.000	0.000
y	0.000	-39.745	0.000
z	0.000	0.000	-39.228

Traceless
	x	y	z
x	-0.259	0.000	0.000
y	0.000	-0.259	0.000
z	0.000	0.000	0.517

Polar
3z²-r²	1.035
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	9.401	0.000	0.000
y	0.000	9.401	-0.000
z	0.000	-0.000	8.364

<r²> (average value of r²) Å²

<r²>	164.883
(<r²>)^1/2	12.841

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-235.595689
Energy at 298.15K	-235.609982
Nuclear repulsion energy	256.363224

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	2971	105.26
2	A	3113	2960	0.01
3	A	3097	2945	10.08
4	A	3068	2918	0.00
5	A	3063	2913	59.24
6	A	3057	2907	0.00
7	A	1548	1472	0.00
8	A	1530	1455	11.91
9	A	1512	1438	0.00
10	A	1405	1336	0.00
11	A	1380	1313	0.01
12	A	1350	1284	0.33
13	A	1314	1250	0.00
14	A	1286	1223	0.00
15	A	1272	1210	0.29
16	A	1080	1027	0.39
17	A	1053	1002	0.00
18	A	953	906	0.00
19	A	912	867	0.03
20	A	830	790	0.00
21	A	789	750	2.14
22	A	470	447	0.00
23	A	431	410	0.39
24	A	277	263	0.00
25	A	107	101	0.01
26	B	3118	2965	66.83
27	B	3109	2957	58.17
28	B	3099	2947	40.95
29	B	3068	2918	70.73
30	B	3057	2907	7.57
31	B	3049	2899	25.87
32	B	1528	1453	3.88
33	B	1521	1447	2.94
34	B	1511	1437	0.05
35	B	1400	1331	0.03
36	B	1396	1328	1.44
37	B	1393	1325	1.69
38	B	1325	1260	1.36
39	B	1190	1132	2.41
40	B	1161	1104	0.15
41	B	1138	1083	0.00
42	B	1125	1070	0.01
43	B	1028	978	1.48
44	B	895	851	1.73
45	B	887	843	1.10
46	B	774	736	1.94
47	B	556	529	0.94
48	B	246	234	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37797.3 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 35945.2 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 HSEh1PBE/6-31G*

A	B	C
0.14731	0.13955	0.08525

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.220	-0.677	-0.377
C2	0.022	1.510	-0.016
C3	-1.220	-0.639	0.396
C4	-1.220	0.677	-0.377
C5	-0.022	-1.510	-0.016
C6	1.220	0.639	0.396
H7	1.220	-0.441	-1.449
H8	0.291	2.134	-0.878
H9	-2.161	-1.178	0.233
H10	-1.220	0.441	-1.449
H11	-0.291	-2.134	-0.878
H12	2.161	1.178	0.233
H13	2.136	-1.248	-0.186
H14	-0.225	2.205	0.796
H15	-1.184	-0.411	1.469
H16	-2.136	1.248	-0.186
H17	0.225	-2.205	0.796
H18	1.184	0.411	1.469

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5197	2.5594	2.7905	1.5380	1.5266	1.0975	3.0029	3.4720	2.8903	2.1578	2.1681	1.0960	3.4313	3.0426	3.8735	2.1680	2.1432
C2	2.5197		2.5161	1.5380	3.0201	1.5370	2.7009	1.0976	3.4718	2.1765	3.7575	2.1792	3.4790	1.0975	2.7114	2.1805	3.8084	2.1825
C3	2.5594	2.5161		1.5266	1.5370	2.7544	3.0651	3.4055	1.0967	2.1377	2.1723	3.8419	3.4599	3.0400	1.0977	2.1770	2.1681	2.8346
C4	2.7905	1.5380	1.5266		2.5197	2.5594	2.8903	2.1578	2.1681	1.0975	3.0029	3.4720	3.8735	2.1680	2.1432	1.0960	3.4313	3.0426
C5	1.5380	3.0201	1.5370	2.5197		2.5161	2.1765	3.7575	2.1792	2.7009	1.0976	3.4718	2.1805	3.8084	2.1825	3.4790	1.0975	2.7114
C6	1.5266	1.5370	2.7544	2.5594	2.5161		2.1377	2.1723	3.8419	3.0651	3.4055	1.0967	2.1770	2.1681	2.8346	3.4599	3.0400	1.0977
H7	1.0975	2.7009	3.0651	2.8903	2.1765	2.1377		2.7965	3.8480	2.5951	2.3400	2.5173	1.7558	3.7593	3.7809	3.9637	3.0235	3.0398
H8	3.0029	1.0976	3.4055	2.1578	3.7575	2.1723	2.7965		4.2683	2.3400	4.3076	2.3763	3.9139	1.7534	3.7635	2.6749	4.6516	3.0452
H9	3.4720	3.4718	1.0967	2.1681	2.1792	3.8419	3.8480	4.2683		2.5173	2.3763	4.9228	4.3183	3.9385	1.7517	2.4619	2.6584	3.9044
H10	2.8903	2.1765	2.1377	1.0975	2.7009	3.0651	2.5951	2.3400	2.5173		2.7965	3.8480	3.9637	3.0235	3.0398	1.7558	3.7593	3.7809
H11	2.1578	3.7575	2.1723	3.0029	1.0976	3.4055	2.3400	4.3076	2.3763	2.7965		4.2683	2.6749	4.6516	3.0452	3.9139	1.7534	3.7635
H12	2.1681	2.1792	3.8419	3.4720	3.4718	1.0967	2.5173	2.3763	4.9228	3.8480	4.2683		2.4619	2.6584	3.9044	4.3183	3.9385	1.7517
H13	1.0960	3.4790	3.4599	3.8735	2.1805	2.1770	1.7558	3.9139	4.3183	3.9637	2.6749	2.4619		4.2970	3.8031	4.9475	2.3523	2.5295
H14	3.4313	1.0975	3.0400	2.1680	3.8084	2.1681	3.7593	1.7534	3.9385	3.0235	4.6516	2.6584	4.2970		2.8670	2.3523	4.4336	2.3786
H15	3.0426	2.7114	1.0977	2.1432	2.1825	2.8346	3.7809	3.7635	1.7517	3.0398	3.0452	3.9044	3.8031	2.8670		2.5295	2.3786	2.5073
H16	3.8735	2.1805	2.1770	1.0960	3.4790	3.4599	3.9637	2.6749	2.4619	1.7558	3.9139	4.3183	4.9475	2.3523	2.5295		4.2970	3.8031
H17	2.1680	3.8084	2.1681	3.4313	1.0975	3.0400	3.0235	4.6516	2.6584	3.7593	1.7534	3.9385	2.3523	4.4336	2.3786	4.2970		2.8670
H18	2.1432	2.1825	2.8346	3.0426	2.7114	1.0977	3.0398	3.0452	3.9044	3.7809	3.7635	1.7517	2.5295	2.3786	2.5073	3.8031	2.8670

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.425	C1	C5	H11	108.762
C1	C5	H17	109.562	C1	C6	C3	66.399
C1	C6	H12	110.405	C1	C6	H18	108.401
C2	C4	C3	110.375	C2	C4	H10	110.231
C2	C4	H16	110.633	C2	C5	H11	124.897
C2	C5	H17	129.073	C3	C4	H10	107.983
C3	C4	H16	111.158	C3	C6	H12	171.232
C3	C6	H18	82.813	C4	C2	C5	56.425
C4	C2	H8	108.762	C4	C2	H14	109.562
C4	C3	C6	66.399	C4	C3	H9	110.405
C4	C3	H15	108.401	C5	C1	C6	110.375
C5	C1	H7	110.231	C5	C1	H13	110.633
C5	C2	H8	124.897	C5	C2	H14	129.073
C6	C1	H7	107.983	C6	C1	H13	111.158
C6	C3	H9	171.232	C6	C3	H15	82.813
H7	C1	H13	106.351	H8	C2	H14	106.027
H9	C3	H15	105.933	H10	C4	H16	106.351
H11	C5	H17	106.027	H12	C6	H18	105.933

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.324
2	C	-0.315
3	C	-0.324
4	C	-0.324
5	C	-0.315
6	C	-0.324
7	H	0.160
8	H	0.160
9	H	0.162
10	H	0.160
11	H	0.160
12	H	0.162
13	H	0.162
14	H	0.160
15	H	0.160
16	H	0.162
17	H	0.160
18	H	0.160

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	-39.561	-0.000	0.000
y	-0.000	-39.795	0.000
z	0.000	0.000	-39.121

Traceless
	x	y	z
x	-0.103	-0.000	0.000
y	-0.000	-0.454	0.000
z	0.000	0.000	0.557

Polar
3z²-r²	1.114
x²-y²	0.234
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	9.214	0.000	0.000
y	0.000	9.296	0.000
z	0.000	0.000	8.286

<r²> (average value of r²) Å²

<r²>	163.445
(<r²>)^1/2	12.785

All results from a given calculation for C₆H₁₂ (Cyclohexane)

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

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)