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 PBEPBE/6-31G*

	hartrees
Energy at 0K	-235.534467
Energy at 298.15K	-235.548796
Nuclear repulsion energy	254.364717

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3008	2965	0.00
2	A_g	2953	2911	0.00
3	A_g	1487	1465	0.00
4	A_g	1310	1292	0.00
5	A_g	1153	1137	0.00
6	A_g	1046	1031	0.00
7	A_g	801	789	0.00
8	A_g	374	369	0.00
9	A_u	3016	2973	131.21
10	A_u	2960	2917	71.70
11	A_u	1470	1449	14.78
12	A_u	1345	1326	0.00
13	A_u	1101	1085	0.00
14	A_u	1090	1074	0.00
15	A_u	1018	1003	1.67
16	A_u	505	497	0.64
17	E_g	3009	2966	0.00
17	E_g	3009	2966	0.00
18	E_g	2957	2915	0.00
18	E_g	2957	2915	0.00
19	E_g	1458	1437	0.00
19	E_g	1458	1437	0.00
20	E_g	1351	1331	0.00
20	E_g	1351	1331	0.00
21	E_g	1267	1249	0.00
21	E_g	1267	1249	0.00
22	E_g	1025	1011	0.00
22	E_g	1025	1011	0.00
23	E_g	773	762	0.00
23	E_g	773	762	0.00
24	E_g	414	408	0.00
24	E_g	414	408	0.00
25	E_u	3005	2962	105.71
25	E_u	3005	2962	105.69
26	E_u	2951	2909	33.05
26	E_u	2951	2909	33.05
27	E_u	1464	1443	4.16
27	E_u	1464	1443	4.17
28	E_u	1353	1334	2.06
28	E_u	1353	1334	2.06
29	E_u	1259	1241	3.02
29	E_u	1259	1241	3.02
30	E_u	895	882	2.27
30	E_u	895	882	2.27
31	E_u	859	847	1.87
31	E_u	859	847	1.87
32	E_u	226	222	0.04
32	E_u	226	222	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36582.4 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 36059.3 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 PBEPBE/6-31G*

A	B	C
0.14234	0.14234	0.08132

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.468	0.231
C2	-1.271	0.734	0.231
C3	1.271	0.734	0.231
C4	0.000	1.468	-0.231
C5	-1.271	-0.734	-0.231
C6	1.271	-0.734	-0.231
H7	0.000	-1.531	1.338
H8	-1.326	0.765	1.338
H9	1.326	0.765	1.338
H10	0.000	1.531	-1.338
H11	-1.326	-0.765	-1.338
H12	1.326	-0.765	-1.338
H13	0.000	-2.509	-0.142
H14	-2.172	1.254	-0.142
H15	2.172	1.254	-0.142
H16	0.000	2.509	0.142
H17	-2.172	-1.254	0.142
H18	2.172	-1.254	0.142

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5420	2.5420	2.9713	1.5384	1.5384	1.1088	2.8231	2.8231	3.3839	2.1704	2.1704	1.1057	3.5025	3.5025	3.9771	2.1847	2.1847
C2	2.5420		2.5420	1.5384	1.5384	2.9713	2.8231	1.1088	2.8231	2.1704	2.1704	3.3839	3.5025	1.1057	3.5025	2.1847	2.1847	3.9771
C3	2.5420	2.5420		1.5384	2.9713	1.5384	2.8231	2.8231	1.1088	2.1704	3.3839	2.1704	3.5025	3.5025	1.1057	2.1847	3.9771	2.1847
C4	2.9713	1.5384	1.5384		2.5420	2.5420	3.3839	2.1704	2.1704	1.1088	2.8231	2.8231	3.9771	2.1847	2.1847	1.1057	3.5025	3.5025
C5	1.5384	1.5384	2.9713	2.5420		2.5420	2.1704	2.1704	3.3839	2.8231	1.1088	2.8231	2.1847	2.1847	3.9771	3.5025	1.1057	3.5025
C6	1.5384	2.9713	1.5384	2.5420	2.5420		2.1704	3.3839	2.1704	2.8231	2.8231	1.1088	2.1847	3.9771	2.1847	3.5025	3.5025	1.1057
H7	1.1088	2.8231	2.8231	3.3839	2.1704	2.1704		2.6516	2.6516	4.0660	3.0824	3.0824	1.7738	3.8298	3.8298	4.2126	2.4949	2.4949
H8	2.8231	1.1088	2.8231	2.1704	2.1704	3.3839	2.6516		2.6516	3.0824	3.0824	4.0660	3.8298	1.7738	3.8298	2.4949	2.4949	4.2126
H9	2.8231	2.8231	1.1088	2.1704	3.3839	2.1704	2.6516	2.6516		3.0824	4.0660	3.0824	3.8298	3.8298	1.7738	2.4949	4.2126	2.4949
H10	3.3839	2.1704	2.1704	1.1088	2.8231	2.8231	4.0660	3.0824	3.0824		2.6516	2.6516	4.2126	2.4949	2.4949	1.7738	3.8298	3.8298
H11	2.1704	2.1704	3.3839	2.8231	1.1088	2.8231	3.0824	3.0824	4.0660	2.6516		2.6516	2.4949	2.4949	4.2126	3.8298	1.7738	3.8298
H12	2.1704	3.3839	2.1704	2.8231	2.8231	1.1088	3.0824	4.0660	3.0824	2.6516	2.6516		2.4949	4.2126	2.4949	3.8298	3.8298	1.7738
H13	1.1057	3.5025	3.5025	3.9771	2.1847	2.1847	1.7738	3.8298	3.8298	4.2126	2.4949	2.4949		4.3449	4.3449	5.0251	2.5246	2.5246
H14	3.5025	1.1057	3.5025	2.1847	2.1847	3.9771	3.8298	1.7738	3.8298	2.4949	2.4949	4.2126	4.3449		4.3449	2.5246	2.5246	5.0251
H15	3.5025	3.5025	1.1057	2.1847	3.9771	2.1847	3.8298	3.8298	1.7738	2.4949	4.2126	2.4949	4.3449	4.3449		2.5246	5.0251	2.5246
H16	3.9771	2.1847	2.1847	1.1057	3.5025	3.5025	4.2126	2.4949	2.4949	1.7738	3.8298	3.8298	5.0251	2.5246	2.5246		4.3449	4.3449
H17	2.1847	2.1847	3.9771	3.5025	1.1057	3.5025	2.4949	2.4949	4.2126	3.8298	1.7738	3.8298	2.5246	2.5246	5.0251	4.3449		4.3449
H18	2.1847	3.9771	2.1847	3.5025	3.5025	1.1057	2.4949	4.2126	2.4949	3.8298	3.8298	1.7738	2.5246	5.0251	2.5246	4.3449	4.3449

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.414	C1	C5	H11	109.063
C1	C5	H17	110.355	C1	C6	C3	111.414
C1	C6	H12	109.063	C1	C6	H18	110.355
C2	C4	C3	111.414	C2	C4	H10	109.063
C2	C4	H16	110.355	C2	C5	H11	109.063
C2	C5	H17	110.355	C3	C4	H10	109.063
C3	C4	H16	110.355	C3	C6	H12	109.063
C3	C6	H18	110.355	C4	C2	C5	111.414
C4	C2	H8	109.063	C4	C2	H14	110.355
C4	C3	C6	111.414	C4	C3	H9	109.063
C4	C3	H15	110.355	C5	C1	C6	111.414
C5	C1	H7	109.063	C5	C1	H13	110.355
C5	C2	H8	109.063	C5	C2	H14	110.355
C6	C1	H7	109.063	C6	C1	H13	110.355
C6	C3	H9	109.063	C6	C3	H15	110.355
H7	C1	H13	106.448	H8	C2	H14	106.448
H9	C3	H15	106.448	H10	C4	H16	106.448
H11	C5	H17	106.448	H12	C6	H18	106.448

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.284
2	C	-0.284
3	C	-0.284
4	C	-0.284
5	C	-0.284
6	C	-0.284
7	H	0.141
8	H	0.141
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141
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 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	-39.858	0.000	0.000
y	0.000	-39.858	0.000
z	0.000	0.000	-39.362

Traceless
	x	y	z
x	-0.248	0.000	0.000
y	0.000	-0.248	0.000
z	0.000	0.000	0.496

Polar
3z²-r²	0.992
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	9.731	0.000	0.000
y	0.000	9.731	0.000
z	0.000	0.000	8.565

<r²> (average value of r²) Å²

<r²>	166.925
(<r²>)^1/2	12.920

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-235.524174
Energy at 298.15K	-235.538261
Nuclear repulsion energy	254.538206

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3032	2989	107.45
2	A	3020	2977	0.00
3	A	3004	2961	9.44
4	A	2978	2935	0.00
5	A	2973	2930	57.82
6	A	2967	2925	0.00
7	A	1499	1478	0.00
8	A	1483	1462	10.08
9	A	1466	1445	0.00
10	A	1350	1331	0.00
11	A	1326	1307	0.01
12	A	1302	1284	0.25
13	A	1272	1254	0.00
14	A	1241	1223	0.00
15	A	1229	1212	0.25
16	A	1044	1029	0.33
17	A	1018	1003	0.00
18	A	922	909	0.00
19	A	881	869	0.03
20	A	802	791	0.00
21	A	763	753	2.24
22	A	455	448	0.00
23	A	418	412	0.49
24	A	267	264	0.00
25	A	98	96	0.02
26	B	3026	2983	64.23
27	B	3017	2973	58.63
28	B	3007	2964	43.68
29	B	2978	2935	71.40
30	B	2967	2925	6.27
31	B	2958	2916	24.73
32	B	1480	1459	2.98
33	B	1474	1453	2.20
34	B	1465	1445	0.00
35	B	1350	1331	0.41
36	B	1347	1328	2.83
37	B	1343	1324	2.68
38	B	1282	1264	1.01
39	B	1147	1131	2.37
40	B	1123	1107	0.17
41	B	1091	1076	0.03
42	B	1091	1075	0.00
43	B	993	979	1.35
44	B	865	853	1.62
45	B	855	843	1.05
46	B	752	742	1.97
47	B	540	532	1.03
48	B	240	237	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36600.9 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 36077.5 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 PBEPBE/6-31G*

A	B	C
0.14519	0.13766	0.08399

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.227	-0.664	0.386
C2	0.000	1.529	-0.000
C3	1.227	-0.664	-0.386
C4	1.227	0.664	0.386
C5	-0.000	-1.529	-0.000
C6	-1.227	0.664	-0.386
H7	-1.206	-0.444	1.471
H8	-0.260	2.194	0.845
H9	2.161	-1.224	-0.206
H10	1.206	0.444	1.471
H11	0.260	-2.194	0.845
H12	-2.161	1.224	-0.206
H13	-2.162	-1.224	0.207
H14	0.260	2.193	-0.845
H15	1.206	-0.444	-1.471
H16	2.162	1.224	0.207
H17	-0.260	-2.193	-0.845
H18	-1.206	0.444	-1.471

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5425	2.5718	2.7893	1.5499	1.5362	1.1072	3.0515	3.4848	2.8842	2.1815	2.1889	1.1048	3.4481	3.0683	3.8828	2.1885	2.1626
C2	2.5425		2.5424	1.5499	3.0587	1.5500	2.7407	1.1057	3.5067	2.1900	3.8266	2.1928	3.5068	1.1057	2.7406	2.1927	3.8262	2.1901
C3	2.5718	2.5424		1.5362	1.5500	2.7894	3.0680	3.4482	1.1048	2.1627	2.1886	3.8829	3.4849	3.0510	1.1072	2.1889	2.1815	2.8846
C4	2.7893	1.5499	1.5362		2.5425	2.5718	2.8842	2.1815	2.1889	1.1072	3.0515	3.4848	3.8828	2.1885	2.1626	1.1048	3.4481	3.0683
C5	1.5499	3.0587	1.5500	2.5425		2.5424	2.1900	3.8266	2.1928	2.7407	1.1057	3.5067	2.1927	3.8262	2.1901	3.5068	1.1057	2.7406
C6	1.5362	1.5500	2.7894	2.5718	2.5424		2.1627	2.1886	3.8829	3.0680	3.4482	1.1048	2.1889	2.1815	2.8846	3.4849	3.0510	1.1072
H7	1.1072	2.7407	3.0680	2.8842	2.1900	2.1627		2.8713	3.8420	2.5693	2.3667	2.5516	1.7668	3.8036	3.8041	3.9646	3.0529	3.0731
H8	3.0515	1.1057	3.4482	2.1815	3.8266	2.1886	2.8713		4.3185	2.3667	4.4182	2.3795	3.9632	1.7679	3.8035	2.6849	4.7012	3.0529
H9	3.4848	3.5067	1.1048	2.1889	2.1928	3.8829	3.8420	4.3185		2.5516	2.3795	4.9684	4.3428	3.9628	1.7668	2.4831	2.6853	3.9651
H10	2.8842	2.1900	2.1627	1.1072	2.7407	3.0680	2.5693	2.3667	2.5516		2.8713	3.8420	3.9646	3.0529	3.0731	1.7668	3.8036	3.8041
H11	2.1815	3.8266	2.1886	3.0515	1.1057	3.4482	2.3667	4.4182	2.3795	2.8713		4.3185	2.6849	4.7012	3.0529	3.9632	1.7679	3.8035
H12	2.1889	2.1928	3.8829	3.4848	3.5067	1.1048	2.5516	2.3795	4.9684	3.8420	4.3185		2.4831	2.6853	3.9651	4.3428	3.9628	1.7668
H13	1.1048	3.5068	3.4849	3.8828	2.1927	2.1889	1.7668	3.9632	4.3428	3.9646	2.6849	2.4831		4.3185	3.8424	4.9683	2.3795	2.5516
H14	3.4481	1.1057	3.0510	2.1885	3.8262	2.1815	3.8036	1.7679	3.9628	3.0529	4.7012	2.6853	4.3185		2.8706	2.3795	4.4172	2.3667
H15	3.0683	2.7406	1.1072	2.1626	2.1901	2.8846	3.8041	3.8035	1.7668	3.0731	3.0529	3.9651	3.8424	2.8706		2.5516	2.3667	2.5700
H16	3.8828	2.1927	2.1889	1.1048	3.5068	3.4849	3.9646	2.6849	2.4831	1.7668	3.9632	4.3428	4.9683	2.3795	2.5516		4.3185	3.8424
H17	2.1885	3.8262	2.1815	3.4481	1.1057	3.0510	3.0529	4.7012	2.6853	3.8036	1.7679	3.9628	2.3795	4.4172	2.3667	4.3185		2.8706
H18	2.1626	2.1901	2.8846	3.0683	2.7406	1.1072	3.0731	3.0529	3.9651	3.8041	3.8035	1.7668	2.5516	2.3667	2.5700	3.8424	2.8706

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.062	C1	C5	H11	109.322
C1	C5	H17	109.868	C1	C6	C3	65.698
C1	C6	H12	110.894	C1	C6	H18	108.709
C2	C4	C3	110.934	C2	C4	H10	109.897
C2	C4	H16	110.249	C2	C5	H11	126.936
C2	C5	H17	126.904	C3	C4	H10	108.712
C3	C4	H16	110.895	C3	C6	H12	170.312
C3	C6	H18	83.626	C4	C2	C5	56.062
C4	C2	H8	109.322	C4	C2	H14	109.868
C4	C3	C6	65.698	C4	C3	H9	110.894
C4	C3	H15	108.709	C5	C1	C6	110.934
C5	C1	H7	109.897	C5	C1	H13	110.249
C5	C2	H8	126.936	C5	C2	H14	126.904
C6	C1	H7	108.712	C6	C1	H13	110.895
C6	C3	H9	170.312	C6	C3	H15	83.626
H7	C1	H13	106.022	H8	C2	H14	106.160
H9	C3	H15	106.021	H10	C4	H16	106.022
H11	C5	H17	106.160	H12	C6	H18	106.021

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.293
2	C	-0.286
3	C	-0.293
4	C	-0.293
5	C	-0.286
6	C	-0.293
7	H	0.146
8	H	0.145
9	H	0.145
10	H	0.146
11	H	0.145
12	H	0.145
13	H	0.145
14	H	0.145
15	H	0.146
16	H	0.145
17	H	0.145
18	H	0.146

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	-39.688	0.000	0.000
y	0.000	-39.902	0.000
z	0.000	0.000	-39.240

Traceless
	x	y	z
x	-0.117	0.000	0.000
y	0.000	-0.438	0.000
z	0.000	0.000	0.556

Polar
3z²-r²	1.111
x²-y²	0.214
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	9.514	0.000	0.000
y	0.000	9.604	0.000
z	0.000	0.000	8.483

<r²> (average value of r²) Å²

<r²>	165.556
(<r²>)^1/2	12.867

All results from a given calculation for C₆H₁₂ (Cyclohexane)

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

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)