CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-234.281202
Energy at 298.15K	-234.296125
Nuclear repulsion energy	256.642580

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3182	2891	0.00
2	A_1g	3130	2844	0.00
3	A_1g	1635	1486	0.00
4	A_1g	1286	1169	0.00
5	A_1g	847	769	0.00
6	A_1g	402	366	0.00
7	A_1u	1499	1362	0.00
8	A_1u	1223	1111	0.00
9	A_1u	1169	1062	0.00
10	A_2g	1463	1329	0.00
11	A_2g	1147	1042	0.00
12	A_2u	3187	2896	215.26
13	A_2u	3134	2848	71.87
14	A_2u	1616	1468	11.29
15	A_2u	1128	1025	2.35
16	A_2u	559	508	0.46
17	E_g	3175	2884	0.00
17	E_g	3175	2884	0.00
18	E_g	3132	2846	0.00
18	E_g	3132	2846	0.00
19	E_g	1605	1459	0.00
19	E_g	1605	1459	0.00
20	E_g	1508	1370	0.00
20	E_g	1508	1370	0.00
21	E_g	1394	1266	0.00
21	E_g	1394	1266	0.00
22	E_g	1099	998	0.00
22	E_g	1099	998	0.00
23	E_g	855	777	0.00
23	E_g	855	777	0.00
24	E_g	459	417	0.00
24	E_g	459	417	0.00
25	E_u	3174	2884	172.12
25	E_u	3174	2884	172.12
26	E_u	3127	2841	22.16
26	E_u	3127	2841	22.16
27	E_u	1615	1467	3.61
27	E_u	1615	1467	3.61
28	E_u	1504	1367	0.53
28	E_u	1504	1367	0.53
29	E_u	1385	1259	2.30
29	E_u	1385	1259	2.30
30	E_u	987	897	1.32
30	E_u	987	897	1.32
31	E_u	916	832	1.08
31	E_u	916	832	1.08
32	E_u	247	225	0.00
32	E_u	247	225	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39483.3 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 35874.5 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 HF/6-311+G(3df,2p)

A	B	C
0.14455	0.14455	0.08239

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.459	0.228
C2	-1.264	0.730	0.228
C3	1.264	0.730	0.228
C4	0.000	1.459	-0.228
C5	-1.264	-0.730	-0.228
C6	1.264	-0.730	-0.228
H7	0.000	-1.529	1.314
H8	-1.325	0.765	1.314
H9	1.325	0.765	1.314
H10	0.000	1.529	-1.314
H11	-1.325	-0.765	-1.314
H12	1.325	-0.765	-1.314
H13	0.000	-2.478	-0.148
H14	-2.146	1.239	-0.148
H15	2.146	1.239	-0.148
H16	0.000	2.478	0.148
H17	-2.146	-1.239	0.148
H18	2.146	-1.239	0.148

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5276	2.5276	2.9541	1.5290	1.5290	1.0881	2.8071	2.8071	3.3632	2.1482	2.1482	1.0853	3.4677	3.4677	3.9377	2.1584	2.1584
C2	2.5276		2.5277	1.5290	1.5290	2.9541	2.8071	1.0881	2.8071	2.1482	2.1482	3.3632	3.4677	1.0853	3.4677	2.1585	2.1584	3.9377
C3	2.5276	2.5277		1.5290	2.9541	1.5290	2.8071	2.8071	1.0881	2.1482	3.3632	2.1482	3.4677	3.4677	1.0853	2.1585	3.9377	2.1584
C4	2.9541	1.5290	1.5290		2.5276	2.5276	3.3632	2.1482	2.1482	1.0881	2.8071	2.8071	3.9377	2.1584	2.1584	1.0853	3.4677	3.4677
C5	1.5290	1.5290	2.9541	2.5276		2.5277	2.1482	2.1482	3.3632	2.8071	1.0881	2.8071	2.1585	2.1584	3.9377	3.4677	1.0853	3.4677
C6	1.5290	2.9541	1.5290	2.5276	2.5277		2.1482	3.3632	2.1482	2.8071	2.8071	1.0881	2.1585	3.9377	2.1584	3.4677	3.4677	1.0853
H7	1.0881	2.8071	2.8071	3.3632	2.1482	2.1482		2.6491	2.6491	4.0327	3.0405	3.0405	1.7420	3.7951	3.7951	4.1733	2.4594	2.4594
H8	2.8071	1.0881	2.8071	2.1482	2.1482	3.3632	2.6491		2.6491	3.0405	3.0405	4.0327	3.7951	1.7420	3.7951	2.4594	2.4594	4.1733
H9	2.8071	2.8071	1.0881	2.1482	3.3632	2.1482	2.6491	2.6491		3.0405	4.0327	3.0405	3.7951	3.7951	1.7420	2.4594	4.1733	2.4594
H10	3.3632	2.1482	2.1482	1.0881	2.8071	2.8071	4.0327	3.0405	3.0405		2.6491	2.6491	4.1733	2.4594	2.4594	1.7420	3.7951	3.7951
H11	2.1482	2.1482	3.3632	2.8071	1.0881	2.8071	3.0405	3.0405	4.0327	2.6491		2.6491	2.4594	2.4594	4.1733	3.7951	1.7420	3.7951
H12	2.1482	3.3632	2.1482	2.8071	2.8071	1.0881	3.0405	4.0327	3.0405	2.6491	2.6491		2.4594	4.1733	2.4594	3.7951	3.7951	1.7420
H13	1.0853	3.4677	3.4677	3.9377	2.1585	2.1585	1.7420	3.7951	3.7951	4.1733	2.4594	2.4594		4.2913	4.2913	4.9639	2.4951	2.4951
H14	3.4677	1.0853	3.4677	2.1584	2.1584	3.9377	3.7951	1.7420	3.7951	2.4594	2.4594	4.1733	4.2913		4.2913	2.4951	2.4951	4.9639
H15	3.4677	3.4677	1.0853	2.1584	3.9377	2.1584	3.7951	3.7951	1.7420	2.4594	4.1733	2.4594	4.2913	4.2913		2.4951	4.9639	2.4951
H16	3.9377	2.1585	2.1585	1.0853	3.4677	3.4677	4.1733	2.4594	2.4594	1.7420	3.7951	3.7951	4.9639	2.4951	2.4951		4.2913	4.2913
H17	2.1584	2.1584	3.9377	3.4677	1.0853	3.4677	2.4594	2.4594	4.1733	3.7951	1.7420	3.7951	2.4951	2.4951	4.9639	4.2913		4.2913
H18	2.1584	3.9377	2.1584	3.4677	3.4677	1.0853	2.4594	4.1733	2.4594	3.7951	3.7951	1.7420	2.4951	4.9639	2.4951	4.2913	4.2913

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.496	C1	C5	H11	109.180
C1	C5	H17	110.148	C1	C6	C3	111.496
C1	C6	H12	109.180	C1	C6	H18	110.148
C2	C4	C3	111.496	C2	C4	H10	109.180
C2	C4	H16	110.148	C2	C5	H11	109.180
C2	C5	H17	110.148	C3	C4	H10	109.180
C3	C4	H16	110.148	C3	C6	H12	109.180
C3	C6	H18	110.148	C4	C2	C5	111.496
C4	C2	H8	109.180	C4	C2	H14	110.148
C4	C3	C6	111.496	C4	C3	H9	109.180
C4	C3	H15	110.148	C5	C1	C6	111.496
C5	C1	H7	109.180	C5	C1	H13	110.148
C5	C2	H8	109.180	C5	C2	H14	110.148
C6	C1	H7	109.180	C6	C1	H13	110.148
C6	C3	H9	109.180	C6	C3	H15	110.148
H7	C1	H13	106.555	H8	C2	H14	106.555
H9	C3	H15	106.555	H10	C4	H16	106.555
H11	C5	H17	106.555	H12	C6	H18	106.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.238
2	C	-0.238
3	C	-0.238
4	C	-0.238
5	C	-0.238
6	C	-0.238
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.142
11	H	0.142
12	H	0.142
13	H	0.097
14	H	0.097
15	H	0.097
16	H	0.097
17	H	0.097
18	H	0.097

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	-40.691	0.000	0.000
y	0.000	-40.691	0.000
z	0.000	0.000	-39.909

Traceless
	x	y	z
x	-0.391	0.000	0.000
y	0.000	-0.391	0.000
z	0.000	0.000	0.783

Polar
3z²-r²	1.565
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	10.221	0.000	0.000
y	0.000	10.221	0.000
z	0.000	0.000	8.876

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₂ (Cyclohexane)