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 B3LYP/CEP-31G

	hartrees
Energy at 0K	-41.068684
Energy at 298.15K	-41.083078
Nuclear repulsion energy	141.417523

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3067	2970	0.00
2	A_1g	3018	2922	0.00
3	A_1g	1517	1470	0.00
4	A_1g	1176	1139	0.00
5	A_1g	792	767	0.00
6	A_1g	370	358	0.00
7	A_1u	1368	1325	0.00
8	A_1u	1134	1098	0.00
9	A_1u	1111	1076	0.00
10	A_2g	1357	1314	0.00
11	A_2g	1067	1033	0.00
12	A_2u	3090	2992	335.88
13	A_2u	3008	2913	75.99
14	A_2u	1507	1459	22.47
15	A_2u	1036	1003	4.26
16	A_2u	513	497	1.14
17	E_g	3071	2974	0.00
17	E_g	3071	2974	0.00
18	E_g	3010	2915	0.00
18	E_g	3010	2915	0.00
19	E_g	1495	1448	0.00
19	E_g	1495	1448	0.00
20	E_g	1373	1329	0.00
20	E_g	1373	1329	0.00
21	E_g	1284	1243	0.00
21	E_g	1284	1243	0.00
22	E_g	1052	1019	0.00
22	E_g	1052	1019	0.00
23	E_g	789	764	0.00
23	E_g	789	764	0.00
24	E_g	417	403	0.00
24	E_g	417	403	0.00
25	E_u	3058	2962	166.89
25	E_u	3058	2962	166.89
26	E_u	3013	2918	84.51
26	E_u	3013	2918	84.51
27	E_u	1500	1452	7.04
27	E_u	1500	1452	7.04
28	E_u	1383	1339	0.00
28	E_u	1383	1339	0.00
29	E_u	1275	1234	1.65
29	E_u	1275	1234	1.65
30	E_u	891	863	5.56
30	E_u	891	863	5.56
31	E_u	862	835	4.99
31	E_u	862	835	4.99
32	E_u	220	213	0.10
32	E_u	220	213	0.10

Unscaled Zero Point Vibrational Energy (zpe) 37256.6 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 36079.3 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 B3LYP/CEP-31G

A	B	C
0.13926	0.13926	0.07952

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.486	0.236
C2	-1.287	0.743	0.236
C3	1.287	0.743	0.236
C4	0.000	1.486	-0.236
C5	-1.287	-0.743	-0.236
C6	1.287	-0.743	-0.236
H7	0.000	-1.546	1.343
H8	-1.339	0.773	1.343
H9	1.339	0.773	1.343
H10	0.000	1.546	-1.343
H11	-1.339	-0.773	-1.343
H12	1.339	-0.773	-1.343
H13	0.000	-2.525	-0.142
H14	-2.187	1.263	-0.142
H15	2.187	1.263	-0.142
H16	0.000	2.525	0.142
H17	-2.187	-1.263	0.142
H18	2.187	-1.263	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		2.5737	2.5737	3.0092	1.5593	1.5593	1.1083	2.8499	2.8499	3.4190	2.1900	2.1900	1.1062	3.5328	3.5328	4.0123	2.2004	2.2004
C2	2.5737		2.5737	1.5593	1.5593	3.0092	2.8499	1.1083	2.8499	2.1900	2.1900	3.4190	3.5328	1.1062	3.5328	2.2004	2.2004	4.0123
C3	2.5737	2.5737		1.5593	3.0092	1.5593	2.8499	2.8499	1.1083	2.1900	3.4190	2.1900	3.5328	3.5328	1.1062	2.2004	4.0123	2.2004
C4	3.0092	1.5593	1.5593		2.5737	2.5737	3.4190	2.1900	2.1900	1.1083	2.8499	2.8499	4.0123	2.2004	2.2004	1.1062	3.5328	3.5328
C5	1.5593	1.5593	3.0092	2.5737		2.5737	2.1900	2.1900	3.4190	2.8499	1.1083	2.8499	2.2004	2.2004	4.0123	3.5328	1.1062	3.5328
C6	1.5593	3.0092	1.5593	2.5737	2.5737		2.1900	3.4190	2.1900	2.8499	2.8499	1.1083	2.2004	4.0123	2.2004	3.5328	3.5328	1.1062
H7	1.1083	2.8499	2.8499	3.4190	2.1900	2.1900		2.6785	2.6785	4.0964	3.0994	3.0994	1.7788	3.8574	3.8574	4.2451	2.5111	2.5111
H8	2.8499	1.1083	2.8499	2.1900	2.1900	3.4190	2.6785		2.6785	3.0994	3.0994	4.0965	3.8574	1.7788	3.8574	2.5111	2.5111	4.2451
H9	2.8499	2.8499	1.1083	2.1900	3.4190	2.1900	2.6785	2.6785		3.0994	4.0965	3.0994	3.8574	3.8574	1.7788	2.5111	4.2451	2.5111
H10	3.4190	2.1900	2.1900	1.1083	2.8499	2.8499	4.0964	3.0994	3.0994		2.6785	2.6785	4.2451	2.5111	2.5111	1.7788	3.8574	3.8574
H11	2.1900	2.1900	3.4190	2.8499	1.1083	2.8499	3.0994	3.0994	4.0965	2.6785		2.6785	2.5111	2.5111	4.2451	3.8574	1.7788	3.8574
H12	2.1900	3.4190	2.1900	2.8499	2.8499	1.1083	3.0994	4.0965	3.0994	2.6785	2.6785		2.5111	4.2451	2.5111	3.8574	3.8574	1.7788
H13	1.1062	3.5328	3.5328	4.0123	2.2004	2.2004	1.7788	3.8574	3.8574	4.2451	2.5111	2.5111		4.3740	4.3740	5.0586	2.5413	2.5413
H14	3.5328	1.1062	3.5328	2.2004	2.2004	4.0123	3.8574	1.7788	3.8574	2.5111	2.5111	4.2451	4.3740		4.3740	2.5413	2.5413	5.0586
H15	3.5328	3.5328	1.1062	2.2004	4.0123	2.2004	3.8574	3.8574	1.7788	2.5111	4.2451	2.5111	4.3740	4.3740		2.5413	5.0586	2.5413
H16	4.0123	2.2004	2.2004	1.1062	3.5328	3.5328	4.2451	2.5111	2.5111	1.7788	3.8574	3.8574	5.0586	2.5413	2.5413		4.3740	4.3740
H17	2.2004	2.2004	4.0123	3.5328	1.1062	3.5328	2.5111	2.5111	4.2451	3.8574	1.7788	3.8574	2.5413	2.5413	5.0586	4.3740		4.3740
H18	2.2004	4.0123	2.2004	3.5328	3.5328	1.1062	2.5111	4.2451	2.5111	3.8574	3.8574	1.7788	2.5413	5.0586	2.5413	4.3740	4.3740

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.231	C1	C5	H11	109.192
C1	C5	H17	110.118	C1	C6	C3	111.231
C1	C6	H12	109.192	C1	C6	H18	110.118
C2	C4	C3	111.231	C2	C4	H10	109.192
C2	C4	H16	110.118	C2	C5	H11	109.192
C2	C5	H17	110.117	C3	C4	H10	109.192
C3	C4	H16	110.118	C3	C6	H12	109.192
C3	C6	H18	110.117	C4	C2	C5	111.231
C4	C2	H8	109.192	C4	C2	H14	110.118
C4	C3	C6	111.231	C4	C3	H9	109.192
C4	C3	H15	110.118	C5	C1	C6	111.231
C5	C1	H7	109.192	C5	C1	H13	110.118
C5	C2	H8	109.192	C5	C2	H14	110.117
C6	C1	H7	109.192	C6	C1	H13	110.118
C6	C3	H9	109.192	C6	C3	H15	110.117
H7	C1	H13	106.883	H8	C2	H14	106.883
H9	C3	H15	106.883	H10	C4	H16	106.883
H11	C5	H17	106.883	H12	C6	H18	106.883

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.250
2	C	-0.250
3	C	-0.250
4	C	-0.250
5	C	-0.250
6	C	-0.250
7	H	0.107
8	H	0.107
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.107
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	-39.963	0.000	0.000
y	0.000	-39.963	0.000
z	0.000	0.000	-38.823

Traceless
	x	y	z
x	-0.570	0.000	0.000
y	0.000	-0.570	0.000
z	0.000	0.000	1.140

Polar
3z²-r²	2.280
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	9.425	0.000	0.000
y	0.000	9.427	0.000
z	0.000	0.000	8.004

<r²> (average value of r²) Å²

<r²>	142.611
(<r²>)^1/2	11.942

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-41.059361
Energy at 298.15K	-41.073527
Nuclear repulsion energy	141.549027

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3003	276.54
2	A	3076	2979	0.00
3	A	3053	2956	5.37
4	A	3037	2941	0.00
5	A	3023	2928	79.68
6	A	3017	2921	0.00
7	A	1530	1482	0.00
8	A	1519	1471	14.83
9	A	1501	1454	0.00
10	A	1375	1331	0.00
11	A	1355	1312	0.00
12	A	1346	1304	0.25
13	A	1288	1247	0.00
14	A	1263	1223	0.00
15	A	1248	1208	0.90
16	A	1068	1034	0.93
17	A	1042	1010	0.00
18	A	937	907	0.00
19	A	888	860	0.51
20	A	796	771	0.00
21	A	780	755	5.06
22	A	457	443	0.00
23	A	421	408	0.75
24	A	267	258	0.00
25	A	94	91	0.00
26	B	3085	2987	98.82
27	B	3074	2977	89.45
28	B	3054	2958	100.73
29	B	3032	2936	142.21
30	B	3017	2922	59.75
31	B	3012	2917	14.29
32	B	1512	1465	5.17
33	B	1511	1463	4.89
34	B	1502	1455	1.62
35	B	1382	1338	0.05
36	B	1380	1336	0.03
37	B	1366	1322	0.48
38	B	1303	1262	1.24
39	B	1166	1129	0.82
40	B	1146	1110	1.12
41	B	1115	1080	0.08
42	B	1106	1071	0.12
43	B	1009	977	3.16
44	B	867	840	4.57
45	B	860	833	2.66
46	B	758	734	3.58
47	B	554	536	0.93
48	B	236	229	0.08

Unscaled Zero Point Vibrational Energy (zpe) 37264.0 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 36086.5 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 B3LYP/CEP-31G

A	B	C
0.14232	0.13466	0.08222

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.240	-0.671	0.394
C2	0.000	1.549	-0.000
C3	1.240	-0.672	-0.393
C4	1.240	0.671	0.394
C5	-0.000	-1.549	-0.000
C6	-1.240	0.672	-0.393
H7	-1.218	-0.451	1.478
H8	-0.263	2.211	0.846
H9	2.174	-1.233	-0.205
H10	1.218	0.451	1.478
H11	0.263	-2.211	0.846
H12	-2.174	1.233	-0.205
H13	-2.174	-1.232	0.207
H14	0.265	2.210	-0.848
H15	1.219	-0.451	-1.478
H16	2.174	1.232	0.207
H17	-0.265	-2.210	-0.848
H18	-1.219	0.451	-1.478

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5738	2.6023	2.8205	1.5694	1.5567	1.1068	3.0772	3.5114	2.9120	2.1992	2.2042	1.1055	3.4794	3.0984	3.9137	2.2046	2.1825
C2	2.5738		2.5737	1.5694	3.0982	1.5694	2.7698	1.1064	3.5366	2.2080	3.8635	2.2065	3.5367	1.1065	2.7695	2.2065	3.8623	2.2080
C3	2.6023	2.5737		1.5567	1.5694	2.8209	3.0976	3.4797	1.1055	2.1826	2.2047	3.9141	3.5117	3.0761	1.1069	2.2041	2.1991	2.9132
C4	2.8205	1.5694	1.5567		2.5738	2.6023	2.9120	2.1992	2.2042	1.1068	3.0772	3.5114	3.9137	2.2046	2.1825	1.1055	3.4794	3.0984
C5	1.5694	3.0982	1.5694	2.5738		2.5737	2.2080	3.8635	2.2065	2.7698	1.1064	3.5366	2.2065	3.8623	2.2080	3.5367	1.1065	2.7695
C6	1.5567	1.5694	2.8209	2.6023	2.5737		2.1826	2.2047	3.9141	3.0976	3.4797	1.1055	2.2041	2.1991	2.9132	3.5117	3.0761	1.1069
H7	1.1068	2.7698	3.0976	2.9120	2.2080	2.1826		2.8984	3.8668	2.5980	2.3861	2.5661	1.7724	3.8326	3.8314	3.9949	3.0681	3.0907
H8	3.0772	1.1064	3.4797	2.1992	3.8635	2.2047	2.8984		4.3486	2.3861	4.4541	2.3900	3.9901	1.7738	3.8324	2.7032	4.7345	3.0678
H9	3.5114	3.5366	1.1055	2.2042	2.2065	3.9141	3.8668	4.3486		2.5661	2.3900	4.9985	4.3674	3.9892	1.7724	2.5000	2.7039	3.9962
H10	2.9120	2.2080	2.1826	1.1068	2.7698	3.0976	2.5980	2.3861	2.5661		2.8984	3.8668	3.9949	3.0681	3.0907	1.7724	3.8326	3.8314
H11	2.1992	3.8635	2.2047	3.0772	1.1064	3.4797	2.3861	4.4541	2.3900	2.8984		4.3486	2.7032	4.7345	3.0678	3.9901	1.7738	3.8324
H12	2.2042	2.2065	3.9141	3.5114	3.5366	1.1055	2.5661	2.3900	4.9985	3.8668	4.3486		2.5000	2.7039	3.9962	4.3674	3.9892	1.7724
H13	1.1055	3.5367	3.5117	3.9137	2.2065	2.2041	1.7724	3.9901	4.3674	3.9949	2.7032	2.5000		4.3483	3.8682	4.9983	2.3903	2.5659
H14	3.4794	1.1065	3.0761	2.2046	3.8623	2.1991	3.8326	1.7738	3.9892	3.0681	4.7345	2.7039	4.3483		2.8966	2.3903	4.4513	2.3856
H15	3.0984	2.7695	1.1069	2.1825	2.2080	2.9132	3.8314	3.8324	1.7724	3.0907	3.0678	3.9962	3.8682	2.8966		2.5659	2.3856	2.6003
H16	3.9137	2.2065	2.2041	1.1055	3.5367	3.5117	3.9949	2.7032	2.5000	1.7724	3.9901	4.3674	4.9983	2.3903	2.5659		4.3483	3.8682
H17	2.2046	3.8623	2.1991	3.4794	1.1065	3.0761	3.0681	4.7345	2.7039	3.8326	1.7738	3.9892	2.3903	4.4513	2.3856	4.3483		2.8966
H18	2.1825	2.2080	2.9132	3.0984	2.7695	1.1069	3.0907	3.0678	3.9962	3.8314	3.8324	1.7724	2.5659	2.3856	2.6003	3.8682	2.8966

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.006	C1	C5	H11	109.323
C1	C5	H17	109.741	C1	C6	C3	65.736
C1	C6	H12	110.633	C1	C6	H18	108.874
C2	C4	C3	110.830	C2	C4	H10	109.981
C2	C4	H16	109.940	C2	C5	H11	126.768
C2	C5	H17	126.673	C3	C4	H10	108.883
C3	C4	H16	110.628	C3	C6	H12	169.884
C3	C6	H18	83.599	C4	C2	C5	56.006
C4	C2	H8	109.323	C4	C2	H14	109.741
C4	C3	C6	65.736	C4	C3	H9	110.633
C4	C3	H15	108.874	C5	C1	C6	110.830
C5	C1	H7	109.981	C5	C1	H13	109.940
C5	C2	H8	126.768	C5	C2	H14	126.673
C6	C1	H7	108.883	C6	C1	H13	110.628
C6	C3	H9	169.884	C6	C3	H15	83.599
H7	C1	H13	106.479	H8	C2	H14	106.559
H9	C3	H15	106.477	H10	C4	H16	106.479
H11	C5	H17	106.559	H12	C6	H18	106.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	-0.256
3	C	-0.252
4	C	-0.252
5	C	-0.256
6	C	-0.252
7	H	0.104
8	H	0.127
9	H	0.150
10	H	0.104
11	H	0.127
12	H	0.150
13	H	0.150
14	H	0.126
15	H	0.104
16	H	0.150
17	H	0.126
18	H	0.104

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	-39.759	-0.000	0.000
y	-0.000	-39.886	0.000
z	0.000	0.000	-38.864

Traceless
	x	y	z
x	-0.385	-0.000	0.000
y	-0.000	-0.574	0.000
z	0.000	0.000	0.959

Polar
3z²-r²	1.918
x²-y²	0.126
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	9.282	0.000	0.000
y	0.000	9.405	0.000
z	0.000	0.000	8.037

<r²> (average value of r²) Å²

<r²>	141.515
(<r²>)^1/2	11.896

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)