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	-235.485667
Energy at 298.15K	-235.500099
Nuclear repulsion energy	253.604212

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_1g	3013	2971	0.00
2	A_1g	2953	2912	0.00
3	A_1g	1501	1481	0.00
4	A_1g	1170	1154	0.00
5	A_1g	801	790	0.00
6	A_1g	374	368	0.00
7	A_1u	1343	1325	0.00
8	A_1u	1129	1114	0.00
9	A_1u	1089	1074	0.00
10	A_2g	1347	1328	0.00
11	A_2g	1068	1053	0.00
12	A_2u	3024	2982	147.60
13	A_2u	2957	2916	70.25
14	A_2u	1493	1473	18.51
15	A_2u	1034	1020	2.17
16	A_2u	515	508	0.88
17	E_g	3013	2972	0.00
17	E_g	3013	2972	0.00
18	E_g	2955	2915	0.00
18	E_g	2955	2915	0.00
19	E_g	1481	1460	0.00
19	E_g	1481	1460	0.00
20	E_g	1351	1332	0.00
20	E_g	1351	1332	0.00
21	E_g	1273	1256	0.00
21	E_g	1273	1256	0.00
22	E_g	1044	1029	0.00
22	E_g	1044	1029	0.00
23	E_g	788	777	0.00
23	E_g	788	777	0.00
24	E_g	422	416	0.00
24	E_g	422	416	0.00
25	E_u	3008	2967	113.68
25	E_u	3008	2967	113.68
26	E_u	2951	2911	37.25
26	E_u	2951	2911	37.25
27	E_u	1482	1461	6.81
27	E_u	1482	1461	6.81
28	E_u	1370	1351	0.56
28	E_u	1370	1351	0.56
29	E_u	1275	1258	2.04
29	E_u	1275	1258	2.04
30	E_u	913	900	3.82
30	E_u	913	900	3.82
31	E_u	862	850	2.18
31	E_u	862	850	2.18
32	E_u	225	222	0.06
32	E_u	225	222	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36817.5 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 36309.4 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
0.14141	0.14141	0.08079

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	-1.473	0.232
C2	-1.276	0.736	0.232
C3	1.276	0.736	0.232
C4	0.000	1.473	-0.232
C5	-1.276	-0.736	-0.232
C6	1.276	-0.736	-0.232
H7	0.000	-1.534	1.340
H8	-1.328	0.767	1.340
H9	1.328	0.767	1.340
H10	0.000	1.534	-1.340
H11	-1.328	-0.767	-1.340
H12	1.328	-0.767	-1.340
H13	0.000	-2.514	-0.142
H14	-2.177	1.257	-0.142
H15	2.177	1.257	-0.142
H16	0.000	2.514	0.142
H17	-2.177	-1.257	0.142
H18	2.177	-1.257	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		2.5513	2.5513	2.9824	1.5446	1.5446	1.1096	2.8300	2.8300	3.3933	2.1765	2.1765	1.1064	3.5119	3.5119	3.9880	2.1898	2.1898
C2	2.5513		2.5513	1.5446	1.5446	2.9825	2.8300	1.1096	2.8300	2.1765	2.1765	3.3933	3.5119	1.1064	3.5119	2.1898	2.1898	3.9880
C3	2.5513	2.5513		1.5446	2.9825	1.5446	2.8300	2.8300	1.1096	2.1765	3.3933	2.1765	3.5119	3.5119	1.1064	2.1898	3.9880	2.1898
C4	2.9824	1.5446	1.5446		2.5513	2.5513	3.3933	2.1765	2.1765	1.1096	2.8300	2.8300	3.9880	2.1898	2.1898	1.1064	3.5119	3.5119
C5	1.5446	1.5446	2.9825	2.5513		2.5513	2.1765	2.1765	3.3933	2.8300	1.1096	2.8300	2.1898	2.1898	3.9880	3.5119	1.1064	3.5119
C6	1.5446	2.9825	1.5446	2.5513	2.5513		2.1765	3.3933	2.1765	2.8300	2.8300	1.1096	2.1898	3.9880	2.1898	3.5119	3.5119	1.1064
H7	1.1096	2.8300	2.8300	3.3933	2.1765	2.1765		2.6565	2.6565	4.0739	3.0886	3.0886	1.7773	3.8375	3.8375	4.2214	2.5006	2.5006
H8	2.8300	1.1096	2.8300	2.1765	2.1765	3.3933	2.6565		2.6565	3.0886	3.0886	4.0739	3.8375	1.7773	3.8375	2.5006	2.5006	4.2214
H9	2.8300	2.8300	1.1096	2.1765	3.3933	2.1765	2.6565	2.6565		3.0886	4.0739	3.0886	3.8375	3.8375	1.7773	2.5006	4.2214	2.5006
H10	3.3933	2.1765	2.1765	1.1096	2.8300	2.8300	4.0739	3.0886	3.0886		2.6565	2.6565	4.2214	2.5006	2.5006	1.7773	3.8375	3.8375
H11	2.1765	2.1765	3.3933	2.8300	1.1096	2.8300	3.0886	3.0886	4.0739	2.6565		2.6565	2.5006	2.5006	4.2214	3.8375	1.7773	3.8375
H12	2.1765	3.3933	2.1765	2.8300	2.8300	1.1096	3.0886	4.0739	3.0886	2.6565	2.6565		2.5006	4.2214	2.5006	3.8375	3.8375	1.7773
H13	1.1064	3.5119	3.5119	3.9880	2.1898	2.1898	1.7773	3.8375	3.8375	4.2214	2.5006	2.5006		4.3544	4.3544	5.0361	2.5300	2.5300
H14	3.5119	1.1064	3.5119	2.1898	2.1898	3.9880	3.8375	1.7773	3.8375	2.5006	2.5006	4.2214	4.3544		4.3544	2.5300	2.5300	5.0361
H15	3.5119	3.5119	1.1064	2.1898	3.9880	2.1898	3.8375	3.8375	1.7773	2.5006	4.2214	2.5006	4.3544	4.3544		2.5300	5.0361	2.5300
H16	3.9880	2.1898	2.1898	1.1064	3.5119	3.5119	4.2214	2.5006	2.5006	1.7773	3.8375	3.8375	5.0361	2.5300	2.5300		4.3544	4.3544
H17	2.1898	2.1898	3.9880	3.5119	1.1064	3.5119	2.5006	2.5006	4.2214	3.8375	1.7773	3.8375	2.5300	2.5300	5.0361	4.3544		4.3544
H18	2.1898	3.9880	2.1898	3.5119	3.5119	1.1064	2.5006	4.2214	2.5006	3.8375	3.8375	1.7773	2.5300	5.0361	2.5300	4.3544	4.3544

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.350	C1	C5	H11	109.068
C1	C5	H17	110.288	C1	C6	C3	111.350
C1	C6	H12	109.068	C1	C6	H18	110.288
C2	C4	C3	111.350	C2	C4	H10	109.068
C2	C4	H16	110.288	C2	C5	H11	109.068
C2	C5	H17	110.288	C3	C4	H10	109.068
C3	C4	H16	110.288	C3	C6	H12	109.068
C3	C6	H18	110.288	C4	C2	C5	111.350
C4	C2	H8	109.068	C4	C2	H14	110.288
C4	C3	C6	111.350	C4	C3	H9	109.068
C4	C3	H15	110.288	C5	C1	C6	111.350
C5	C1	H7	109.068	C5	C1	H13	110.288
C5	C2	H8	109.068	C5	C2	H14	110.288
C6	C1	H7	109.068	C6	C1	H13	110.288
C6	C3	H9	109.068	C6	C3	H15	110.288
H7	C1	H13	106.649	H8	C2	H14	106.649
H9	C3	H15	106.649	H10	C4	H16	106.649
H11	C5	H17	106.649	H12	C6	H18	106.649

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.274
2	C	-0.274
3	C	-0.274
4	C	-0.274
5	C	-0.274
6	C	-0.274
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	0.138
14	H	0.138
15	H	0.138
16	H	0.138
17	H	0.138
18	H	0.138

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	-39.958	0.000	0.000
y	0.000	-39.958	0.000
z	0.000	0.000	-39.616

Traceless
	x	y	z
x	-0.171	0.000	0.000
y	0.000	-0.171	0.000
z	0.000	0.000	0.342

Polar
3z²-r²	0.685
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	9.617	0.000	0.000
y	0.000	9.617	0.000
z	0.000	0.000	8.559

<r²> (average value of r²) Å²

<r²>	167.879
(<r²>)^1/2	12.957

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-235.475719
Energy at 298.15K	-235.489907
Nuclear repulsion energy	253.850281

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	3038	2996	119.59
2	A	3024	2983	0.00
3	A	3006	2964	9.19
4	A	2977	2936	0.00
5	A	2971	2930	58.88
6	A	2965	2924	0.00
7	A	1514	1493	0.00
8	A	1505	1484	13.38
9	A	1489	1468	0.00
10	A	1351	1332	0.00
11	A	1342	1324	0.10
12	A	1326	1307	0.10
13	A	1285	1267	0.00
14	A	1249	1232	0.00
15	A	1243	1225	0.39
16	A	1060	1045	0.43
17	A	1033	1019	0.00
18	A	937	924	0.00
19	A	901	889	0.05
20	A	804	793	0.00
21	A	777	767	3.00
22	A	464	458	0.00
23	A	426	420	0.64
24	A	268	264	0.00
25	A	95	93	0.02
26	B	3029	2988	68.46
27	B	3020	2978	61.72
28	B	3009	2967	49.36
29	B	2977	2936	75.14
30	B	2964	2923	11.48
31	B	2958	2917	28.54
32	B	1498	1477	5.64
33	B	1492	1471	4.34
34	B	1489	1468	0.00
35	B	1366	1347	0.62
36	B	1365	1347	0.20
37	B	1348	1329	1.09
38	B	1293	1276	1.17
39	B	1165	1149	1.95
40	B	1151	1135	0.48
41	B	1110	1095	0.01
42	B	1088	1073	0.01
43	B	1011	997	1.98
44	B	868	856	2.59
45	B	857	845	1.57
46	B	767	756	2.81
47	B	553	546	1.26
48	B	242	238	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36831.7 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 36323.4 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
0.14448	0.13670	0.08354

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	-1.229	-0.666	0.389
C2	-0.000	1.536	0.000
C3	1.229	-0.666	-0.389
C4	1.229	0.666	0.389
C5	0.000	-1.536	0.000
C6	-1.229	0.666	-0.389
H7	-1.206	-0.444	1.474
H8	-0.263	2.198	0.847
H9	2.165	-1.226	-0.209
H10	1.206	0.444	1.474
H11	0.263	-2.198	0.847
H12	-2.165	1.226	-0.209
H13	-2.165	-1.226	0.208
H14	0.262	2.199	-0.846
H15	1.205	-0.443	-1.475
H16	2.165	1.226	0.208
H17	-0.262	-2.199	-0.846
H18	-1.205	0.443	-1.475

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5513	2.5790	2.7963	1.5556	1.5423	1.1080	3.0574	3.4920	2.8879	2.1872	2.1937	1.1054	3.4579	3.0743	3.8903	2.1936	2.1689
C2	2.5513		2.5514	1.5556	3.0715	1.5556	2.7469	1.1066	3.5155	2.1957	3.8379	2.1970	3.5155	1.1066	2.7469	2.1970	3.8384	2.1956
C3	2.5790	2.5514		1.5423	1.5556	2.7959	3.0747	3.4578	1.1054	2.1689	2.1936	3.8900	3.4918	3.0579	1.1080	2.1937	2.1872	2.8871
C4	2.7963	1.5556	1.5423		2.5513	2.5790	2.8879	2.1872	2.1937	1.1080	3.0574	3.4920	3.8903	2.1936	2.1689	1.1054	3.4579	3.0743
C5	1.5556	3.0715	1.5556	2.5513		2.5514	2.1957	3.8379	2.1970	2.7469	1.1066	3.5155	2.1970	3.8384	2.1956	3.5155	1.1066	2.7469
C6	1.5423	1.5556	2.7959	2.5790	2.5514		2.1689	2.1936	3.8900	3.0747	3.4578	1.1054	2.1937	2.1872	2.8871	3.4918	3.0579	1.1080
H7	1.1080	2.7469	3.0747	2.8879	2.1957	2.1689		2.8747	3.8485	2.5701	2.3727	2.5576	1.7705	3.8108	3.8094	3.9692	3.0589	3.0794
H8	3.0574	1.1066	3.4578	2.1872	3.8379	2.1936	2.8747		4.3283	2.3727	4.4279	2.3833	3.9692	1.7721	3.8108	2.6917	4.7119	3.0590
H9	3.4920	3.5155	1.1054	2.1937	2.1970	3.8900	3.8485	4.3283		2.5576	2.3833	4.9761	4.3501	3.9696	1.7705	2.4875	2.6913	3.9684
H10	2.8879	2.1957	2.1689	1.1080	2.7469	3.0747	2.5701	2.3727	2.5576		2.8747	3.8485	3.9692	3.0589	3.0794	1.7705	3.8108	3.8094
H11	2.1872	3.8379	2.1936	3.0574	1.1066	3.4578	2.3727	4.4279	2.3833	2.8747		4.3283	2.6917	4.7119	3.0590	3.9692	1.7721	3.8108
H12	2.1937	2.1970	3.8900	3.4920	3.5155	1.1054	2.5576	2.3833	4.9761	3.8485	4.3283		2.4875	2.6913	3.9684	4.3501	3.9696	1.7705
H13	1.1054	3.5155	3.4918	3.8903	2.1970	2.1937	1.7705	3.9692	4.3501	3.9692	2.6917	2.4875		4.3284	3.8477	4.9763	2.3831	2.5576
H14	3.4579	1.1066	3.0579	2.1936	3.8384	2.1872	3.8108	1.7721	3.9696	3.0589	4.7119	2.6913	4.3284		2.8753	2.3831	4.4292	2.3729
H15	3.0743	2.7469	1.1080	2.1689	2.1956	2.8871	3.8094	3.8108	1.7705	3.0794	3.0590	3.9684	3.8477	2.8753		2.5576	2.3729	2.5687
H16	3.8903	2.1970	2.1937	1.1054	3.5155	3.4918	3.9692	2.6917	2.4875	1.7705	3.9692	4.3501	4.9763	2.3831	2.5576		4.3284	3.8477
H17	2.1936	3.8384	2.1872	3.4579	1.1066	3.0579	3.0589	4.7119	2.6913	3.8108	1.7721	3.9696	2.3831	4.4292	2.3729	4.3284		2.8753
H18	2.1689	2.1956	2.8871	3.0743	2.7469	1.1080	3.0794	3.0590	3.9684	3.8094	3.8108	1.7705	2.5576	2.3729	2.5687	3.8477	2.8753

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.992	C1	C5	H11	109.330
C1	C5	H17	109.823	C1	C6	C3	65.732
C1	C6	H12	110.809	C1	C6	H18	108.736
C2	C4	C3	110.888	C2	C4	H10	109.901
C2	C4	H16	110.155	C2	C5	H11	126.782
C2	C5	H17	126.823	C3	C4	H10	108.736
C3	C4	H16	110.808	C3	C6	H12	170.300
C3	C6	H18	83.426	C4	C2	C5	55.992
C4	C2	H8	109.330	C4	C2	H14	109.823
C4	C3	C6	65.732	C4	C3	H9	110.809
C4	C3	H15	108.736	C5	C1	C6	110.888
C5	C1	H7	109.901	C5	C1	H13	110.155
C5	C2	H8	126.782	C5	C2	H14	126.823
C6	C1	H7	108.736	C6	C1	H13	110.808
C6	C3	H9	170.300	C6	C3	H15	83.426
H7	C1	H13	106.235	H8	C2	H14	106.395
H9	C3	H15	106.235	H10	C4	H16	106.235
H11	C5	H17	106.395	H12	C6	H18	106.235

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.283
2	C	-0.275
3	C	-0.283
4	C	-0.283
5	C	-0.275
6	C	-0.283
7	H	0.142
8	H	0.140
9	H	0.139
10	H	0.142
11	H	0.140
12	H	0.139
13	H	0.139
14	H	0.140
15	H	0.142
16	H	0.139
17	H	0.140
18	H	0.142

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	-39.804	0.000	0.000
y	0.000	-39.989	0.000
z	0.000	0.000	-39.466

Traceless
	x	y	z
x	-0.077	0.000	0.000
y	0.000	-0.354	0.000
z	0.000	0.000	0.431

Polar
3z²-r²	0.862
x²-y²	0.185
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	9.391	0.000	0.000
y	0.000	9.470	0.000
z	0.000	0.000	8.460

<r²> (average value of r²) Å²

<r²>	166.389
(<r²>)^1/2	12.899

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)