CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.852673
Energy at 298.15K	-235.867217
Nuclear repulsion energy	256.070750

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3094	2965	0.00
2	A_1g	3036	2909	0.00
3	A_1g	1496	1434	0.00
4	A_1g	1178	1129	0.00
5	A_1g	826	792	0.00
6	A_1g	380	364	0.00
7	A_1u	1371	1314	0.00
8	A_1u	1135	1088	0.00
9	A_1u	1113	1067	0.00
10	A_2g	1330	1274	0.00
11	A_2g	1063	1018	0.00
12	A_2u	3103	2974	134.32
13	A_2u	3041	2914	82.17
14	A_2u	1475	1414	15.88
15	A_2u	1042	999	2.29
16	A_2u	515	494	0.70
17	E_g	3096	2967	0.00
17	E_g	3096	2967	0.00
18	E_g	3039	2912	0.00
18	E_g	3039	2912	0.00
19	E_g	1465	1404	0.00
19	E_g	1465	1404	0.00
20	E_g	1378	1321	0.00
20	E_g	1378	1321	0.00
21	E_g	1291	1237	0.00
21	E_g	1291	1237	0.00
22	E_g	1053	1009	0.00
22	E_g	1053	1009	0.00
23	E_g	787	754	0.00
23	E_g	787	754	0.00
24	E_g	427	409	0.00
24	E_g	427	409	0.00
25	E_u	3092	2963	109.75
25	E_u	3092	2963	109.75
26	E_u	3033	2907	37.66
26	E_u	3033	2907	37.66
27	E_u	1472	1411	6.42
27	E_u	1472	1411	6.42
28	E_u	1375	1317	0.00
28	E_u	1375	1317	0.00
29	E_u	1278	1225	1.80
29	E_u	1278	1225	1.80
30	E_u	909	872	0.85
30	E_u	909	872	0.85
31	E_u	885	848	3.02
31	E_u	885	848	3.02
32	E_u	230	221	0.00
32	E_u	230	221	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37409.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 35849.3 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.14427	0.14427	0.08242

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.458	0.229
C2	-1.262	0.729	0.229
C3	1.262	0.729	0.229
C4	0.000	1.458	-0.229
C5	-1.262	-0.729	-0.229
C6	1.262	-0.729	-0.229
H7	0.000	-1.524	1.329
H8	-1.320	0.762	1.329
H9	1.320	0.762	1.329
H10	0.000	1.524	-1.329
H11	-1.320	-0.762	-1.329
H12	1.320	-0.762	-1.329
H13	0.000	-2.490	-0.146
H14	-2.157	1.245	-0.146
H15	2.157	1.245	-0.146
H16	0.000	2.490	0.146
H17	-2.157	-1.245	0.146
H18	2.157	-1.245	0.146

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5247	2.5247	2.9510	1.5278	1.5278	1.1019	2.8069	2.8069	3.3640	2.1569	2.1569	1.0988	3.4782	3.4782	3.9490	2.1688	2.1688
C2	2.5247		2.5247	1.5278	1.5278	2.9510	2.8069	1.1019	2.8069	2.1569	2.1569	3.3640	3.4782	1.0988	3.4782	2.1688	2.1688	3.9490
C3	2.5247	2.5247		1.5278	2.9510	1.5278	2.8069	2.8069	1.1019	2.1569	3.3640	2.1569	3.4782	3.4782	1.0988	2.1688	3.9490	2.1688
C4	2.9510	1.5278	1.5278		2.5247	2.5247	3.3640	2.1569	2.1569	1.1019	2.8069	2.8069	3.9490	2.1688	2.1688	1.0988	3.4782	3.4782
C5	1.5278	1.5278	2.9510	2.5247		2.5247	2.1569	2.1569	3.3640	2.8069	1.1019	2.8069	2.1688	2.1688	3.9490	3.4782	1.0988	3.4782
C6	1.5278	2.9510	1.5278	2.5247	2.5247		2.1569	3.3640	2.1569	2.8069	2.8069	1.1019	2.1688	3.9490	2.1688	3.4782	3.4782	1.0988
H7	1.1019	2.8069	2.8069	3.3640	2.1569	2.1569		2.6396	2.6396	4.0438	3.0635	3.0635	1.7634	3.8073	3.8073	4.1850	2.4755	2.4755
H8	2.8069	1.1019	2.8069	2.1569	2.1569	3.3640	2.6396		2.6396	3.0635	3.0635	4.0438	3.8073	1.7634	3.8073	2.4755	2.4755	4.1850
H9	2.8069	2.8069	1.1019	2.1569	3.3640	2.1569	2.6396	2.6396		3.0635	4.0438	3.0635	3.8073	3.8073	1.7634	2.4755	4.1850	2.4755
H10	3.3640	2.1569	2.1569	1.1019	2.8069	2.8069	4.0438	3.0635	3.0635		2.6396	2.6396	4.1850	2.4755	2.4755	1.7634	3.8073	3.8073
H11	2.1569	2.1569	3.3640	2.8069	1.1019	2.8069	3.0635	3.0635	4.0438	2.6396		2.6396	2.4755	2.4755	4.1850	3.8073	1.7634	3.8073
H12	2.1569	3.3640	2.1569	2.8069	2.8069	1.1019	3.0635	4.0438	3.0635	2.6396	2.6396		2.4755	4.1850	2.4755	3.8073	3.8073	1.7634
H13	1.0988	3.4782	3.4782	3.9490	2.1688	2.1688	1.7634	3.8073	3.8073	4.1850	2.4755	2.4755		4.3136	4.3136	4.9895	2.5076	2.5076
H14	3.4782	1.0988	3.4782	2.1688	2.1688	3.9490	3.8073	1.7634	3.8073	2.4755	2.4755	4.1850	4.3136		4.3136	2.5076	2.5076	4.9895
H15	3.4782	3.4782	1.0988	2.1688	3.9490	2.1688	3.8073	3.8073	1.7634	2.4755	4.1850	2.4755	4.3136	4.3136		2.5076	4.9895	2.5076
H16	3.9490	2.1688	2.1688	1.0988	3.4782	3.4782	4.1850	2.4755	2.4755	1.7634	3.8073	3.8073	4.9895	2.5076	2.5076		4.3136	4.3136
H17	2.1688	2.1688	3.9490	3.4782	1.0988	3.4782	2.4755	2.4755	4.1850	3.8073	1.7634	3.8073	2.5076	2.5076	4.9895	4.3136		4.3136
H18	2.1688	3.9490	2.1688	3.4782	3.4782	1.0988	2.4755	4.1850	2.4755	3.8073	3.8073	1.7634	2.5076	4.9895	2.5076	4.3136	4.3136

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.429	C1	C5	H11	109.135
C1	C5	H17	110.251	C1	C6	C3	111.429
C1	C6	H12	109.135	C1	C6	H18	110.251
C2	C4	C3	111.429	C2	C4	H10	109.135
C2	C4	H16	110.251	C2	C5	H11	109.135
C2	C5	H17	110.251	C3	C4	H10	109.135
C3	C4	H16	110.251	C3	C6	H12	109.135
C3	C6	H18	110.251	C4	C2	C5	111.429
C4	C2	H8	109.135	C4	C2	H14	110.251
C4	C3	C6	111.429	C4	C3	H9	109.135
C4	C3	H15	110.251	C5	C1	C6	111.429
C5	C1	H7	109.135	C5	C1	H13	110.251
C5	C2	H8	109.135	C5	C2	H14	110.251
C6	C1	H7	109.135	C6	C1	H13	110.251
C6	C3	H9	109.135	C6	C3	H15	110.251
H7	C1	H13	106.505	H8	C2	H14	106.505
H9	C3	H15	106.505	H10	C4	H16	106.505
H11	C5	H17	106.505	H12	C6	H18	106.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.512
2	C	0.512
3	C	0.512
4	C	0.512
5	C	0.512
6	C	0.512
7	H	-0.260
8	H	-0.260
9	H	-0.260
10	H	-0.260
11	H	-0.260
12	H	-0.260
13	H	-0.252
14	H	-0.252
15	H	-0.252
16	H	-0.252
17	H	-0.252
18	H	-0.252

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	-40.417	0.000	0.000
y	0.000	-40.417	0.000
z	0.000	0.000	-39.725

Traceless
	x	y	z
x	-0.346	0.000	0.000
y	0.000	-0.346	0.000
z	0.000	0.000	0.692

Polar
3z²-r²	1.383
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	11.071	0.000	0.000
y	0.000	11.071	0.000
z	0.000	0.000	9.594

<r²> (average value of r²) Å²

<r²>	165.348
(<r²>)^1/2	12.859

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ (Cyclohexane)