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 B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-235.878409
Energy at 298.15K	-235.892919
Nuclear repulsion energy	256.465135

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3063	2945	0.00
2	A_1g	3007	2892	0.00
3	A_1g	1501	1443	0.00
4	A_1g	1179	1134	0.00
5	A_1g	813	782	0.00
6	A_1g	373	359	0.00
7	A_1u	1369	1316	0.00
8	A_1u	1126	1083	0.00
9	A_1u	1111	1068	0.00
10	A_2g	1344	1292	0.00
11	A_2g	1068	1027	0.00
12	A_2u	3070	2952	131.48
13	A_2u	3017	2901	74.06
14	A_2u	1486	1429	15.95
15	A_2u	1042	1002	2.41
16	A_2u	512	493	0.83
17	E_g	3063	2945	0.00
17	E_g	3063	2945	0.00
18	E_g	3014	2898	0.00
18	E_g	3014	2898	0.00
19	E_g	1475	1418	0.00
19	E_g	1475	1418	0.00
20	E_g	1375	1322	0.00
20	E_g	1375	1322	0.00
21	E_g	1293	1243	0.00
21	E_g	1293	1243	0.00
22	E_g	1045	1005	0.00
22	E_g	1045	1005	0.00
23	E_g	789	759	0.00
23	E_g	789	759	0.00
24	E_g	424	408	0.00
24	E_g	424	408	0.00
25	E_u	3060	2942	108.86
25	E_u	3060	2942	108.86
26	E_u	3007	2892	29.46
26	E_u	3007	2892	29.46
27	E_u	1480	1423	6.10
27	E_u	1480	1423	6.10
28	E_u	1381	1328	0.03
28	E_u	1381	1328	0.03
29	E_u	1282	1233	1.70
29	E_u	1282	1233	1.70
30	E_u	912	877	1.79
30	E_u	912	877	1.79
31	E_u	875	841	2.58
31	E_u	875	841	2.58
32	E_u	227	218	0.01
32	E_u	227	218	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37242.5 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 35812.4 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 B3PW91/cc-pVTZ

A	B	C
0.14460	0.14460	0.08252

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.457	0.228
C2	-1.262	0.729	0.228
C3	1.262	0.729	0.228
C4	0.000	1.457	-0.228
C5	-1.262	-0.729	-0.228
C6	1.262	-0.729	-0.228
H7	0.000	-1.525	1.322
H8	-1.321	0.763	1.322
H9	1.321	0.763	1.322
H10	0.000	1.525	-1.322
H11	-1.321	-0.763	-1.322
H12	1.321	-0.763	-1.322
H13	0.000	-2.485	-0.145
H14	-2.152	1.242	-0.145
H15	2.152	1.242	-0.145
H16	0.000	2.485	0.145
H17	-2.152	-1.242	0.145
H18	2.152	-1.242	0.145

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5239	2.5239	2.9497	1.5268	1.5268	1.0965	2.8053	2.8053	3.3612	2.1517	2.1517	1.0934	3.4725	3.4725	3.9429	2.1642	2.1642
C2	2.5239		2.5239	1.5268	1.5268	2.9497	2.8053	1.0965	2.8053	2.1517	2.1517	3.3612	3.4725	1.0934	3.4725	2.1642	2.1642	3.9429
C3	2.5239	2.5239		1.5268	2.9497	1.5268	2.8053	2.8053	1.0965	2.1517	3.3612	2.1517	3.4725	3.4725	1.0934	2.1642	3.9429	2.1642
C4	2.9497	1.5268	1.5268		2.5239	2.5239	3.3612	2.1517	2.1517	1.0965	2.8053	2.8053	3.9429	2.1642	2.1642	1.0934	3.4725	3.4725
C5	1.5268	1.5268	2.9497	2.5239		2.5239	2.1517	2.1517	3.3612	2.8053	1.0965	2.8053	2.1642	2.1642	3.9429	3.4725	1.0934	3.4725
C6	1.5268	2.9497	1.5268	2.5239	2.5239		2.1517	3.3612	2.1517	2.8053	2.8053	1.0965	2.1642	3.9429	2.1642	3.4725	3.4725	1.0934
H7	1.0965	2.8053	2.8053	3.3612	2.1517	2.1517		2.6418	2.6418	4.0371	3.0528	3.0528	1.7535	3.8006	3.8006	4.1793	2.4690	2.4690
H8	2.8053	1.0965	2.8053	2.1517	2.1517	3.3612	2.6418		2.6418	3.0528	3.0528	4.0371	3.8006	1.7535	3.8006	2.4690	2.4690	4.1793
H9	2.8053	2.8053	1.0965	2.1517	3.3612	2.1517	2.6418	2.6418		3.0528	4.0371	3.0528	3.8006	3.8006	1.7535	2.4690	4.1793	2.4690
H10	3.3612	2.1517	2.1517	1.0965	2.8053	2.8053	4.0371	3.0528	3.0528		2.6418	2.6418	4.1793	2.4690	2.4690	1.7535	3.8006	3.8006
H11	2.1517	2.1517	3.3612	2.8053	1.0965	2.8053	3.0528	3.0528	4.0371	2.6418		2.6418	2.4690	2.4690	4.1793	3.8006	1.7535	3.8006
H12	2.1517	3.3612	2.1517	2.8053	2.8053	1.0965	3.0528	4.0371	3.0528	2.6418	2.6418		2.4690	4.1793	2.4690	3.8006	3.8006	1.7535
H13	1.0934	3.4725	3.4725	3.9429	2.1642	2.1642	1.7535	3.8006	3.8006	4.1793	2.4690	2.4690		4.3040	4.3040	4.9783	2.5018	2.5018
H14	3.4725	1.0934	3.4725	2.1642	2.1642	3.9429	3.8006	1.7535	3.8006	2.4690	2.4690	4.1793	4.3040		4.3040	2.5018	2.5018	4.9783
H15	3.4725	3.4725	1.0934	2.1642	3.9429	2.1642	3.8006	3.8006	1.7535	2.4690	4.1793	2.4690	4.3040	4.3040		2.5018	4.9783	2.5018
H16	3.9429	2.1642	2.1642	1.0934	3.4725	3.4725	4.1793	2.4690	2.4690	1.7535	3.8006	3.8006	4.9783	2.5018	2.5018		4.3040	4.3040
H17	2.1642	2.1642	3.9429	3.4725	1.0934	3.4725	2.4690	2.4690	4.1793	3.8006	1.7535	3.8006	2.5018	2.5018	4.9783	4.3040		4.3040
H18	2.1642	3.9429	2.1642	3.4725	3.4725	1.0934	2.4690	4.1793	2.4690	3.8006	3.8006	1.7535	2.5018	4.9783	2.5018	4.3040	4.3040

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.489	C1	C5	H11	109.122
C1	C5	H17	110.282	C1	C6	C3	111.489
C1	C6	H12	109.122	C1	C6	H18	110.282
C2	C4	C3	111.489	C2	C4	H10	109.122
C2	C4	H16	110.282	C2	C5	H11	109.122
C2	C5	H17	110.282	C3	C4	H10	109.122
C3	C4	H16	110.282	C3	C6	H12	109.122
C3	C6	H18	110.282	C4	C2	C5	111.489
C4	C2	H8	109.122	C4	C2	H14	110.282
C4	C3	C6	111.489	C4	C3	H9	109.122
C4	C3	H15	110.282	C5	C1	C6	111.489
C5	C1	H7	109.122	C5	C1	H13	110.282
C5	C2	H8	109.122	C5	C2	H14	110.282
C6	C1	H7	109.122	C6	C1	H13	110.282
C6	C3	H9	109.122	C6	C3	H15	110.282
H7	C1	H13	106.398	H8	C2	H14	106.398
H9	C3	H15	106.398	H10	C4	H16	106.398
H11	C5	H17	106.398	H12	C6	H18	106.398

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.161
2	C	-0.161
3	C	-0.161
4	C	-0.161
5	C	-0.161
6	C	-0.161
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.076
11	H	0.076
12	H	0.076
13	H	0.085
14	H	0.085
15	H	0.085
16	H	0.085
17	H	0.085
18	H	0.085

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	-40.204	0.000	0.000
y	0.000	-40.204	0.000
z	0.000	0.000	-39.558

Traceless
	x	y	z
x	-0.323	0.000	0.000
y	0.000	-0.323	0.000
z	0.000	0.000	0.646

Polar
3z²-r²	1.291
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	164.907
(<r²>)^1/2	12.842

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-235.868593
Energy at 298.15K	-235.882890
Nuclear repulsion energy	256.626797

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	2967	109.64
2	A	3074	2956	0.00
3	A	3056	2938	13.25
4	A	3033	2917	0.49
5	A	3030	2913	53.76
6	A	3023	2907	0.54
7	A	1513	1455	0.31
8	A	1498	1440	10.95
9	A	1481	1424	0.10
10	A	1378	1325	0.00
11	A	1351	1299	0.03
12	A	1337	1285	0.41
13	A	1294	1244	0.00
14	A	1268	1219	0.00
15	A	1258	1210	0.30
16	A	1063	1022	0.44
17	A	1040	1001	0.00
18	A	939	903	0.00
19	A	902	867	0.02
20	A	816	784	0.00
21	A	778	748	2.46
22	A	468	450	0.00
23	A	426	410	0.42
24	A	269	259	0.00
25	A	118	113	0.03
26	B	3078	2960	67.50
27	B	3070	2952	59.23
28	B	3059	2941	42.07
29	B	3035	2918	67.37
30	B	3023	2907	12.31
31	B	3015	2899	22.74
32	B	1494	1436	5.31
33	B	1487	1430	4.61
34	B	1480	1423	0.15
35	B	1376	1323	0.46
36	B	1375	1322	0.10
37	B	1370	1317	0.51
38	B	1308	1257	1.76
39	B	1172	1127	1.77
40	B	1146	1102	0.09
41	B	1116	1074	0.01
42	B	1110	1067	0.00
43	B	1017	978	1.26
44	B	881	847	2.37
45	B	875	841	1.42
46	B	762	733	1.72
47	B	552	531	0.55
48	B	236	227	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37264.9 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 35833.9 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 B3PW91/cc-pVTZ

A	B	C
0.14746	0.13986	0.08521

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.385	0.019	0.382
C2	0.741	1.325	0.000
C3	0.741	-1.171	-0.382
C4	1.385	-0.019	0.382
C5	-0.741	-1.325	0.000
C6	-0.741	1.171	-0.382
H7	-1.267	0.197	1.455
H8	0.837	2.023	0.836
H9	1.276	-2.105	-0.199
H10	1.267	-0.197	1.455
H11	-0.837	-2.023	0.836
H12	-1.276	2.105	-0.199
H13	-2.462	-0.014	0.199
H14	1.286	1.773	-0.835
H15	0.831	-0.976	-1.455
H16	2.462	0.014	0.199
H17	-1.286	-1.773	-0.835
H18	-0.831	0.976	-1.455

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5244	2.5533	2.7709	1.5383	1.5248	1.0948	3.0272	3.4544	2.8693	2.1628	2.1687	1.0925	3.4196	3.0458	3.8515	2.1683	2.1447
C2	2.5244		2.5245	1.5383	3.0359	1.5382	2.7241	1.0935	3.4775	2.1705	3.7948	2.1719	3.4772	1.0935	2.7242	2.1721	3.7950	2.1704
C3	2.5533	2.5245		1.5248	1.5382	2.7709	3.0460	3.4197	1.0925	2.1447	2.1681	3.8516	3.4543	3.0276	1.0948	2.1685	2.1626	2.8691
C4	2.7709	1.5383	1.5248		2.5244	2.5533	2.8693	2.1628	2.1687	1.0948	3.0272	3.4544	3.8515	2.1683	2.1447	1.0925	3.4196	3.0458
C5	1.5383	3.0359	1.5382	2.5244		2.5245	2.1705	3.7948	2.1719	2.7241	1.0935	3.4775	2.1721	3.7950	2.1704	3.4772	1.0935	2.7242
C6	1.5248	1.5382	2.7709	2.5533	2.5245		2.1447	2.1681	3.8516	3.0460	3.4197	1.0925	2.1685	2.1626	2.8691	3.4543	3.0276	1.0948
H7	1.0948	2.7241	3.0460	2.8693	2.1705	2.1447		2.8542	3.8085	2.5641	2.3452	2.5256	1.7472	3.7745	3.7749	3.9390	3.0215	3.0447
H8	3.0272	1.0935	3.4197	2.1628	3.7948	2.1681	2.8542		4.2792	2.3452	4.3797	2.3543	3.9297	1.7483	3.7745	2.6612	4.6596	3.0213
H9	3.4544	3.4775	1.0925	2.1687	2.1719	3.8516	3.8085	4.2792		2.5256	2.3543	4.9239	4.3014	3.9302	1.7472	2.4613	2.6607	3.9388
H10	2.8693	2.1705	2.1447	1.0948	2.7241	3.0460	2.5641	2.3452	2.5256		2.8542	3.8085	3.9390	3.0215	3.0447	1.7472	3.7745	3.7749
H11	2.1628	3.7948	2.1681	3.0272	1.0935	3.4197	2.3452	4.3797	2.3543	2.8542		4.2792	2.6612	4.6596	3.0213	3.9297	1.7483	3.7745
H12	2.1687	2.1719	3.8516	3.4544	3.4775	1.0925	2.5256	2.3543	4.9239	3.8085	4.2792		2.4613	2.6607	3.9388	4.3014	3.9302	1.7472
H13	1.0925	3.4772	3.4543	3.8515	2.1721	2.1685	1.7472	3.9297	4.3014	3.9390	2.6612	2.4613		4.2789	3.8082	4.9238	2.3546	2.5254
H14	3.4196	1.0935	3.0276	2.1683	3.7950	2.1626	3.7745	1.7483	3.9302	3.0215	4.6596	2.6607	4.2789		2.8545	2.3546	4.3802	2.3451
H15	3.0458	2.7242	1.0948	2.1447	2.1704	2.8691	3.7749	3.7745	1.7472	3.0447	3.0213	3.9388	3.8082	2.8545		2.5254	2.3451	2.5637
H16	3.8515	2.1721	2.1685	1.0925	3.4772	3.4543	3.9390	2.6612	2.4613	1.7472	3.9297	4.3014	4.9238	2.3546	2.5254		4.2789	3.8082
H17	2.1683	3.7950	2.1626	3.4196	1.0935	3.0276	3.0215	4.6596	2.6607	3.7745	1.7483	3.9302	2.3546	4.3802	2.3451	4.2789		2.8545
H18	2.1447	2.1704	2.8691	3.0458	2.7242	1.0948	3.0447	3.0213	3.9388	3.7749	3.7745	1.7472	2.5254	2.3451	2.5637	3.8082	2.8545

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.091	C1	C5	H11	109.365
C1	C5	H17	109.802	C1	C6	C3	65.654
C1	C6	H12	110.827	C1	C6	H18	108.804
C2	C4	C3	111.008	C2	C4	H10	109.897
C2	C4	H16	110.153	C2	C5	H11	126.913
C2	C5	H17	126.930	C3	C4	H10	108.807
C3	C4	H16	110.815	C3	C6	H12	170.030
C3	C6	H18	83.901	C4	C2	C5	56.091
C4	C2	H8	109.365	C4	C2	H14	109.802
C4	C3	C6	65.654	C4	C3	H9	110.827
C4	C3	H15	108.804	C5	C1	C6	111.008
C5	C1	H7	109.897	C5	C1	H13	110.153
C5	C2	H8	126.913	C5	C2	H14	126.930
C6	C1	H7	108.807	C6	C1	H13	110.815
C6	C3	H9	170.030	C6	C3	H15	83.901
H7	C1	H13	106.029	H8	C2	H14	106.158
H9	C3	H15	106.027	H10	C4	H16	106.029
H11	C5	H17	106.158	H12	C6	H18	106.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.178
3	C	-0.155
4	C	-0.155
5	C	-0.178
6	C	-0.155
7	H	0.076
8	H	0.083
9	H	0.085
10	H	0.076
11	H	0.083
12	H	0.085
13	H	0.085
14	H	0.083
15	H	0.076
16	H	0.085
17	H	0.083
18	H	0.076

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	-40.108	-0.132	0.000
y	-0.132	-40.267	0.000
z	0.000	0.000	-39.472

Traceless
	x	y	z
x	-0.238	-0.132	0.000
y	-0.132	-0.478	0.000
z	0.000	0.000	0.716

Polar
3z²-r²	1.432
x²-y²	0.160
xy	-0.132
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.531	0.056	0.000
y	0.056	10.601	0.000
z	0.000	0.000	9.216

<r²> (average value of r²) Å²

<r²>	163.596
(<r²>)^1/2	12.790

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)