CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Chair	¹A_1g

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-235.965463
Energy at 298.15K	-235.980020
HF Energy	-235.965463
Nuclear repulsion energy	255.745224

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3049	2947	0.00
2	A_1g	2995	2896	0.00
3	A_1g	1512	1462	0.00
4	A_1g	1185	1146	0.00
5	A_1g	801	774	0.00
6	A_1g	376	363	0.00
7	A_1u	1372	1326	0.00
8	A_1u	1131	1093	0.00
9	A_1u	1096	1059	0.00
10	A_2g	1357	1312	0.00
11	A_2g	1078	1042	0.00
12	A_2u	3054	2952	148.20
13	A_2u	3007	2907	74.18
14	A_2u	1498	1448	13.31
15	A_2u	1046	1011	2.20
16	A_2u	523	506	0.72
17	E_g	3046	2945	0.00
17	E_g	3046	2945	0.00
18	E_g	3003	2903	0.00
18	E_g	3003	2903	0.00
19	E_g	1488	1439	0.00
19	E_g	1488	1439	0.00
20	E_g	1378	1332	0.00
20	E_g	1378	1332	0.00
21	E_g	1294	1251	0.00
21	E_g	1294	1251	0.00
22	E_g	1036	1001	0.00
22	E_g	1036	1001	0.00
23	E_g	797	770	0.00
23	E_g	797	770	0.00
24	E_g	435	420	0.00
24	E_g	435	420	0.00
25	E_u	3044	2943	123.60
25	E_u	3044	2943	123.60
26	E_u	2995	2895	24.46
26	E_u	2995	2895	24.46
27	E_u	1493	1443	4.96
27	E_u	1493	1443	4.96
28	E_u	1390	1344	0.31
28	E_u	1390	1344	0.31
29	E_u	1290	1247	1.83
29	E_u	1290	1247	1.83
30	E_u	921	890	1.78
30	E_u	921	890	1.78
31	E_u	865	836	1.90
31	E_u	865	836	1.90
32	E_u	231	224	0.00
32	E_u	231	224	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37244.3 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 36004.1 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.14366	0.14366	0.08188

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.463	0.227
C2	-1.267	0.732	0.227
C3	1.267	0.732	0.227
C4	0.000	1.463	-0.227
C5	-1.267	-0.732	-0.227
C6	1.267	-0.732	-0.227
H7	0.000	-1.535	1.321
H8	-1.329	0.767	1.321
H9	1.329	0.767	1.321
H10	0.000	1.535	-1.321
H11	-1.329	-0.767	-1.321
H12	1.329	-0.767	-1.321
H13	0.000	-2.489	-0.149
H14	-2.155	1.244	-0.149
H15	2.155	1.244	-0.149
H16	0.000	2.489	0.149
H17	-2.155	-1.244	0.149
H18	2.155	-1.244	0.149

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5346	2.5346	2.9618	1.5324	1.5324	1.0954	2.8175	2.8175	3.3744	2.1559	2.1559	1.0925	3.4812	3.4812	3.9528	2.1678	2.1678
C2	2.5346		2.5346	1.5324	1.5324	2.9618	2.8175	1.0954	2.8175	2.1559	2.1559	3.3744	3.4812	1.0925	3.4812	2.1678	2.1678	3.9528
C3	2.5346	2.5346		1.5324	2.9618	1.5324	2.8175	2.8175	1.0954	2.1559	3.3744	2.1559	3.4812	3.4812	1.0925	2.1678	3.9528	2.1678
C4	2.9618	1.5324	1.5324		2.5346	2.5346	3.3744	2.1559	2.1559	1.0954	2.8175	2.8175	3.9528	2.1678	2.1678	1.0925	3.4812	3.4812
C5	1.5324	1.5324	2.9618	2.5346		2.5346	2.1559	2.1559	3.3744	2.8175	1.0954	2.8175	2.1678	2.1678	3.9528	3.4812	1.0925	3.4812
C6	1.5324	2.9618	1.5324	2.5346	2.5346		2.1559	3.3744	2.1559	2.8175	2.8175	1.0954	2.1678	3.9528	2.1678	3.4812	3.4812	1.0925
H7	1.0954	2.8175	2.8175	3.3744	2.1559	2.1559		2.6586	2.6586	4.0497	3.0548	3.0548	1.7523	3.8119	3.8119	4.1907	2.4701	2.4701
H8	2.8175	1.0954	2.8175	2.1559	2.1559	3.3744	2.6586		2.6586	3.0548	3.0548	4.0497	3.8119	1.7523	3.8119	2.4701	2.4701	4.1907
H9	2.8175	2.8175	1.0954	2.1559	3.3744	2.1559	2.6586	2.6586		3.0548	4.0497	3.0548	3.8119	3.8119	1.7523	2.4701	4.1907	2.4701
H10	3.3744	2.1559	2.1559	1.0954	2.8175	2.8175	4.0497	3.0548	3.0548		2.6586	2.6586	4.1907	2.4701	2.4701	1.7523	3.8119	3.8119
H11	2.1559	2.1559	3.3744	2.8175	1.0954	2.8175	3.0548	3.0548	4.0497	2.6586		2.6586	2.4701	2.4701	4.1907	3.8119	1.7523	3.8119
H12	2.1559	3.3744	2.1559	2.8175	2.8175	1.0954	3.0548	4.0497	3.0548	2.6586	2.6586		2.4701	4.1907	2.4701	3.8119	3.8119	1.7523
H13	1.0925	3.4812	3.4812	3.9528	2.1678	2.1678	1.7523	3.8119	3.8119	4.1907	2.4701	2.4701		4.3106	4.3106	4.9864	2.5066	2.5066
H14	3.4812	1.0925	3.4812	2.1678	2.1678	3.9528	3.8119	1.7523	3.8119	2.4701	2.4701	4.1907	4.3106		4.3106	2.5066	2.5066	4.9864
H15	3.4812	3.4812	1.0925	2.1678	3.9528	2.1678	3.8119	3.8119	1.7523	2.4701	4.1907	2.4701	4.3106	4.3106		2.5066	4.9864	2.5066
H16	3.9528	2.1678	2.1678	1.0925	3.4812	3.4812	4.1907	2.4701	2.4701	1.7523	3.8119	3.8119	4.9864	2.5066	2.5066		4.3106	4.3106
H17	2.1678	2.1678	3.9528	3.4812	1.0925	3.4812	2.4701	2.4701	4.1907	3.8119	1.7523	3.8119	2.5066	2.5066	4.9864	4.3106		4.3106
H18	2.1678	3.9528	2.1678	3.4812	3.4812	1.0925	2.4701	4.1907	2.4701	3.8119	3.8119	1.7523	2.5066	4.9864	2.5066	4.3106	4.3106

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.578	C1	C5	H11	109.117
C1	C5	H17	110.224	C1	C6	C3	111.578
C1	C6	H12	109.117	C1	C6	H18	110.224
C2	C4	C3	111.578	C2	C4	H10	109.117
C2	C4	H16	110.224	C2	C5	H11	109.117
C2	C5	H17	110.224	C3	C4	H10	109.117
C3	C4	H16	110.224	C3	C6	H12	109.117
C3	C6	H18	110.224	C4	C2	C5	111.578
C4	C2	H8	109.117	C4	C2	H14	110.224
C4	C3	C6	111.578	C4	C3	H9	109.117
C4	C3	H15	110.224	C5	C1	C6	111.578
C5	C1	H7	109.117	C5	C1	H13	110.224
C5	C2	H8	109.117	C5	C2	H14	110.224
C6	C1	H7	109.117	C6	C1	H13	110.224
C6	C3	H9	109.117	C6	C3	H15	110.224
H7	C1	H13	106.434	H8	C2	H14	106.434
H9	C3	H15	106.434	H10	C4	H16	106.434
H11	C5	H17	106.434	H12	C6	H18	106.434

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.162
2	C	-0.162
3	C	-0.162
4	C	-0.162
5	C	-0.162
6	C	-0.162
7	H	0.074
8	H	0.074
9	H	0.074
10	H	0.074
11	H	0.074
12	H	0.074
13	H	0.088
14	H	0.088
15	H	0.088
16	H	0.088
17	H	0.088
18	H	0.088

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	-40.785	0.000	0.000
y	0.000	-40.785	0.000
z	0.000	0.000	-40.134

Traceless
	x	y	z
x	-0.325	0.000	0.000
y	0.000	-0.325	0.000
z	0.000	0.000	0.651

Polar
3z²-r²	1.301
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	10.743	0.000	0.000
y	0.000	10.743	0.000
z	0.000	0.000	9.346

<r²> (average value of r²) Å²

<r²>	166.187
(<r²>)^1/2	12.891

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

	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: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ (Cyclohexane)