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 B1B95/6-311G*

	hartrees
Energy at 0K	-235.778477
Energy at 298.15K	-235.792904
Nuclear repulsion energy	256.865433

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3080	2953	0.00
2	A_1g	3022	2897	0.00
3	A_1g	1512	1449	0.00
4	A_1g	1179	1130	0.00
5	A_1g	822	788	0.00
6	A_1g	369	354	0.00
7	A_1u	1380	1323	0.00
8	A_1u	1135	1088	0.00
9	A_1u	1114	1068	0.00
10	A_2g	1344	1288	0.00
11	A_2g	1071	1027	0.00
12	A_2u	3087	2959	156.46
13	A_2u	3030	2904	91.10
14	A_2u	1497	1435	21.45
15	A_2u	1041	998	2.56
16	A_2u	498	477	0.40
17	E_g	3079	2952	0.00
17	E_g	3079	2952	0.00
18	E_g	3028	2902	0.00
18	E_g	3028	2902	0.00
19	E_g	1485	1423	0.00
19	E_g	1485	1423	0.00
20	E_g	1384	1327	0.00
20	E_g	1384	1327	0.00
21	E_g	1302	1248	0.00
21	E_g	1302	1248	0.00
22	E_g	1049	1006	0.00
22	E_g	1049	1006	0.00
23	E_g	785	753	0.00
23	E_g	785	753	0.00
24	E_g	410	393	0.00
24	E_g	410	393	0.00
25	E_u	3077	2949	125.98
25	E_u	3077	2949	126.00
26	E_u	3021	2896	33.57
26	E_u	3021	2896	33.57
27	E_u	1491	1429	7.00
27	E_u	1491	1429	7.00
28	E_u	1385	1328	0.01
28	E_u	1385	1328	0.01
29	E_u	1287	1233	1.80
29	E_u	1287	1233	1.80
30	E_u	912	874	1.69
30	E_u	912	874	1.69
31	E_u	878	842	3.67
31	E_u	878	842	3.67
32	E_u	221	212	0.00
32	E_u	221	212	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37382.7 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 35835.0 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 B1B95/6-311G*

A	B	C
0.14512	0.14512	0.08299

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

Geometric Data calculated at B1B95/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.453	0.231
C2	-1.258	0.726	0.231
C3	1.258	0.726	0.231
C4	0.000	1.453	-0.231
C5	-1.258	-0.726	-0.231
C6	1.258	-0.726	-0.231
H7	0.000	-1.510	1.327
H8	-1.308	0.755	1.327
H9	1.308	0.755	1.327
H10	0.000	1.510	-1.327
H11	-1.308	-0.755	-1.327
H12	1.308	-0.755	-1.327
H13	0.000	-2.485	-0.132
H14	-2.152	1.242	-0.132
H15	2.152	1.242	-0.132
H16	0.000	2.485	0.132
H17	-2.152	-1.242	0.132
H18	2.152	-1.242	0.132

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5166	2.5166	2.9425	1.5248	1.5248	1.0970	2.7906	2.7906	3.3479	2.1505	2.1505	1.0937	3.4680	3.4680	3.9390	2.1644	2.1644
C2	2.5166		2.5166	1.5248	1.5248	2.9425	2.7906	1.0970	2.7906	2.1505	2.1505	3.3479	3.4680	1.0937	3.4680	2.1644	2.1644	3.9390
C3	2.5166	2.5166		1.5248	2.9425	1.5248	2.7906	2.7906	1.0970	2.1505	3.3479	2.1505	3.4680	3.4680	1.0937	2.1644	3.9390	2.1644
C4	2.9425	1.5248	1.5248		2.5166	2.5166	3.3479	2.1505	2.1505	1.0970	2.7906	2.7906	3.9390	2.1644	2.1644	1.0937	3.4680	3.4680
C5	1.5248	1.5248	2.9425	2.5166		2.5166	2.1505	2.1505	3.3479	2.7906	1.0970	2.7906	2.1644	2.1644	3.9390	3.4680	1.0937	3.4680
C6	1.5248	2.9425	1.5248	2.5166	2.5166		2.1505	3.3479	2.1505	2.7906	2.7906	1.0970	2.1644	3.9390	2.1644	3.4680	3.4680	1.0937
H7	1.0970	2.7906	2.7906	3.3479	2.1505	2.1505		2.6162	2.6162	4.0207	3.0531	3.0531	1.7539	3.7862	3.7862	4.1700	2.4759	2.4759
H8	2.7906	1.0970	2.7906	2.1505	2.1505	3.3479	2.6162		2.6162	3.0531	3.0531	4.0207	3.7862	1.7539	3.7862	2.4759	2.4759	4.1700
H9	2.7906	2.7906	1.0970	2.1505	3.3479	2.1505	2.6162	2.6162		3.0531	4.0207	3.0531	3.7862	3.7862	1.7539	2.4759	4.1700	2.4759
H10	3.3479	2.1505	2.1505	1.0970	2.7906	2.7906	4.0207	3.0531	3.0531		2.6162	2.6162	4.1700	2.4759	2.4759	1.7539	3.7862	3.7862
H11	2.1505	2.1505	3.3479	2.7906	1.0970	2.7906	3.0531	3.0531	4.0207	2.6162		2.6162	2.4759	2.4759	4.1700	3.7862	1.7539	3.7862
H12	2.1505	3.3479	2.1505	2.7906	2.7906	1.0970	3.0531	4.0207	3.0531	2.6162	2.6162		2.4759	4.1700	2.4759	3.7862	3.7862	1.7539
H13	1.0937	3.4680	3.4680	3.9390	2.1644	2.1644	1.7539	3.7862	3.7862	4.1700	2.4759	2.4759		4.3037	4.3037	4.9764	2.4986	2.4986
H14	3.4680	1.0937	3.4680	2.1644	2.1644	3.9390	3.7862	1.7539	3.7862	2.4759	2.4759	4.1700	4.3037		4.3037	2.4986	2.4986	4.9764
H15	3.4680	3.4680	1.0937	2.1644	3.9390	2.1644	3.7862	3.7862	1.7539	2.4759	4.1700	2.4759	4.3037	4.3037		2.4986	4.9764	2.4986
H16	3.9390	2.1644	2.1644	1.0937	3.4680	3.4680	4.1700	2.4759	2.4759	1.7539	3.7862	3.7862	4.9764	2.4986	2.4986		4.3037	4.3037
H17	2.1644	2.1644	3.9390	3.4680	1.0937	3.4680	2.4759	2.4759	4.1700	3.7862	1.7539	3.7862	2.4986	2.4986	4.9764	4.3037		4.3037
H18	2.1644	3.9390	2.1644	3.4680	3.4680	1.0937	2.4759	4.1700	2.4759	3.7862	3.7862	1.7539	2.4986	4.9764	2.4986	4.3037	4.3037

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.228	C1	C5	H11	109.133
C1	C5	H17	110.418	C1	C6	C3	111.228
C1	C6	H12	109.133	C1	C6	H18	110.418
C2	C4	C3	111.228	C2	C4	H10	109.133
C2	C4	H16	110.418	C2	C5	H11	109.133
C2	C5	H17	110.417	C3	C4	H10	109.133
C3	C4	H16	110.418	C3	C6	H12	109.133
C3	C6	H18	110.417	C4	C2	C5	111.228
C4	C2	H8	109.133	C4	C2	H14	110.418
C4	C3	C6	111.228	C4	C3	H9	109.133
C4	C3	H15	110.418	C5	C1	C6	111.228
C5	C1	H7	109.133	C5	C1	H13	110.418
C5	C2	H8	109.133	C5	C2	H14	110.417
C6	C1	H7	109.133	C6	C1	H13	110.418
C6	C3	H9	109.133	C6	C3	H15	110.417
H7	C1	H13	106.375	H8	C2	H14	106.375
H9	C3	H15	106.375	H10	C4	H16	106.375
H11	C5	H17	106.375	H12	C6	H18	106.375

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.429
2	C	-0.429
3	C	-0.429
4	C	-0.429
5	C	-0.429
6	C	-0.429
7	H	0.211
8	H	0.211
9	H	0.211
10	H	0.211
11	H	0.211
12	H	0.211
13	H	0.218
14	H	0.218
15	H	0.218
16	H	0.218
17	H	0.218
18	H	0.218

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	-40.355	0.000	0.000
y	0.000	-40.355	0.000
z	0.000	0.000	-39.853

Traceless
	x	y	z
x	-0.251	0.000	0.000
y	0.000	-0.251	0.000
z	0.000	0.000	0.502

Polar
3z²-r²	1.005
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	10.095	0.000	0.000
y	0.000	10.096	0.000
z	0.000	0.000	8.956

<r²> (average value of r²) Å²

<r²>	164.312
(<r²>)^1/2	12.818

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-235.769272
Energy at 298.15K	-235.783551
Nuclear repulsion energy	257.405906

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	2975	122.27
2	A	3094	2966	0.00
3	A	3074	2947	19.62
4	A	3049	2922	0.00
5	A	3044	2918	70.54
6	A	3038	2912	0.00
7	A	1526	1463	0.00
8	A	1510	1448	16.86
9	A	1493	1431	0.00
10	A	1386	1329	0.00
11	A	1360	1304	0.04
12	A	1335	1280	0.54
13	A	1302	1248	0.00
14	A	1277	1224	0.00
15	A	1263	1211	0.31
16	A	1066	1022	0.64
17	A	1041	997	0.00
18	A	939	900	0.00
19	A	903	866	0.05
20	A	829	795	0.00
21	A	780	748	2.03
22	A	465	446	0.00
23	A	424	406	0.25
24	A	274	263	0.00
25	A	123	118	0.03
26	B	3098	2969	89.49
27	B	3089	2961	71.27
28	B	3077	2950	38.08
29	B	3050	2924	75.58
30	B	3038	2912	13.26
31	B	3029	2903	27.87
32	B	1508	1446	6.33
33	B	1496	1434	4.92
34	B	1490	1429	0.03
35	B	1384	1326	0.27
36	B	1377	1320	0.26
37	B	1376	1319	0.29
38	B	1316	1262	1.82
39	B	1174	1125	2.25
40	B	1147	1099	0.22
41	B	1123	1076	0.00
42	B	1117	1071	0.02
43	B	1018	976	2.02
44	B	887	851	2.45
45	B	878	842	1.81
46	B	758	727	2.34
47	B	535	513	0.85
48	B	240	230	0.07

Unscaled Zero Point Vibrational Energy (zpe) 37450.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 35899.9 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 B1B95/6-311G*

A	B	C
0.14896	0.14022	0.08640

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.206	-0.652	0.395
C2	-0.000	1.516	0.000
C3	1.206	-0.651	-0.395
C4	1.206	0.652	0.395
C5	0.000	-1.516	0.000
C6	-1.206	0.651	-0.395
H7	-1.165	-0.416	1.464
H8	-0.269	2.172	0.833
H9	2.137	-1.204	-0.244
H10	1.165	0.416	1.464
H11	0.269	-2.172	0.833
H12	-2.137	1.204	-0.244
H13	-2.136	-1.205	0.243
H14	0.268	2.173	-0.832
H15	1.164	-0.415	-1.464
H16	2.136	1.205	0.243
H17	-0.268	-2.173	-0.832
H18	-1.164	0.415	-1.464

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5115	2.5388	2.7424	1.5358	1.5233	1.0954	3.0076	3.4481	2.8117	2.1637	2.1720	1.0925	3.4143	3.0214	3.8267	2.1680	2.1432
C2	2.5115		2.5115	1.5358	3.0315	1.5357	2.6885	1.0938	3.4676	2.1701	3.7905	2.1726	3.4675	1.0938	2.6884	2.1728	3.7910	2.1699
C3	2.5388	2.5115		1.5233	1.5357	2.7419	3.0220	3.4141	1.0925	2.1432	2.1679	3.8263	3.4480	3.0081	1.0954	2.1718	2.1636	2.8106
C4	2.7424	1.5358	1.5233		2.5115	2.5388	2.8117	2.1637	2.1720	1.0954	3.0076	3.4481	3.8267	2.1680	2.1432	1.0925	3.4143	3.0214
C5	1.5358	3.0315	1.5357	2.5115		2.5115	2.1701	3.7905	2.1726	2.6885	1.0938	3.4676	2.1728	3.7910	2.1699	3.4675	1.0938	2.6884
C6	1.5233	1.5357	2.7419	2.5388	2.5115		2.1432	2.1679	3.8263	3.0220	3.4141	1.0925	2.1718	2.1636	2.8106	3.4480	3.0081	1.0954
H7	1.0954	2.6885	3.0220	2.8117	2.1701	2.1432		2.8105	3.7998	2.4739	2.3537	2.5465	1.7478	3.7448	3.7408	3.8748	3.0268	3.0429
H8	3.0076	1.0938	3.4141	2.1637	3.7905	2.1679	2.8105		4.2834	2.3537	4.3779	2.3632	3.9039	1.7489	3.7447	2.6587	4.6534	3.0269
H9	3.4481	3.4676	1.0925	2.1720	2.1726	3.8263	3.7998	4.2834		2.5465	2.3632	4.9051	4.3006	3.9044	1.7479	2.4580	2.6580	3.8735
H10	2.8117	2.1701	2.1432	1.0954	2.6885	3.0220	2.4739	2.3537	2.5465		2.8105	3.7998	3.8748	3.0268	3.0429	1.7478	3.7448	3.7408
H11	2.1637	3.7905	2.1679	3.0076	1.0938	3.4141	2.3537	4.3779	2.3632	2.8105		4.2834	2.6587	4.6534	3.0269	3.9039	1.7489	3.7447
H12	2.1720	2.1726	3.8263	3.4481	3.4676	1.0925	2.5465	2.3632	4.9051	3.7998	4.2834		2.4580	2.6580	3.8735	4.3006	3.9044	1.7479
H13	1.0925	3.4675	3.4480	3.8267	2.1728	2.1718	1.7478	3.9039	4.3006	3.8748	2.6587	2.4580		4.2834	3.7988	4.9054	2.3632	2.5464
H14	3.4143	1.0938	3.0081	2.1680	3.7910	2.1636	3.7448	1.7489	3.9044	3.0268	4.6534	2.6580	4.2834		2.8112	2.3632	4.3793	2.3539
H15	3.0214	2.6884	1.0954	2.1432	2.1699	2.8106	3.7408	3.7447	1.7479	3.0429	3.0269	3.8735	3.7988	2.8112		2.5464	2.3539	2.4720
H16	3.8267	2.1728	2.1718	1.0925	3.4675	3.4480	3.8748	2.6587	2.4580	1.7478	3.9039	4.3006	4.9054	2.3632	2.5464		4.2834	3.7988
H17	2.1680	3.7910	2.1636	3.4143	1.0938	3.0081	3.0268	4.6534	2.6580	3.7448	1.7489	3.9044	2.3632	4.3793	2.3539	4.2834		2.8112
H18	2.1432	2.1699	2.8106	3.0214	2.6884	1.0954	3.0429	3.0269	3.8735	3.7408	3.7447	1.7479	2.5464	2.3539	2.4720	3.7988	2.8112

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.749	C1	C5	H11	109.593
C1	C5	H17	109.926	C1	C6	C3	66.035
C1	C6	H12	111.198	C1	C6	H18	108.752
C2	C4	C3	110.372	C2	C4	H10	109.998
C2	C4	H16	110.387	C2	C5	H11	126.899
C2	C5	H17	126.945	C3	C4	H10	108.753
C3	C4	H16	111.187	C3	C6	H12	171.733
C3	C6	H18	82.167	C4	C2	C5	55.749
C4	C2	H8	109.593	C4	C2	H14	109.926
C4	C3	C6	66.035	C4	C3	H9	111.198
C4	C3	H15	108.752	C5	C1	C6	110.372
C5	C1	H7	109.998	C5	C1	H13	110.387
C5	C2	H8	126.899	C5	C2	H14	126.945
C6	C1	H7	108.753	C6	C1	H13	111.187
C6	C3	H9	171.733	C6	C3	H15	82.167
H7	C1	H13	106.040	H8	C2	H14	106.156
H9	C3	H15	106.042	H10	C4	H16	106.040
H11	C5	H17	106.156	H12	C6	H18	106.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.464
2	C	-0.387
3	C	-0.464
4	C	-0.464
5	C	-0.387
6	C	-0.464
7	H	0.221
8	H	0.216
9	H	0.221
10	H	0.221
11	H	0.216
12	H	0.221
13	H	0.221
14	H	0.216
15	H	0.221
16	H	0.221
17	H	0.216
18	H	0.221

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	-40.140	-0.000	0.000
y	-0.000	-40.475	0.000
z	0.000	0.000	-39.759

Traceless
	x	y	z
x	-0.024	-0.000	0.000
y	-0.000	-0.525	0.000
z	0.000	0.000	0.549

Polar
3z²-r²	1.098
x²-y²	0.334
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	9.868	-0.000	0.000
y	-0.000	10.048	0.000
z	0.000	0.000	8.855

<r²> (average value of r²) Å²

<r²>	162.413
(<r²>)^1/2	12.744

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)