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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-235.543680
Energy at 298.15K	-235.558034
Nuclear repulsion energy	254.230956

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3001	2984	0.00
2	A_1g	2942	2925	0.00
3	A_1g	1430	1422	0.00
4	A_1g	1132	1125	0.00
5	A_1g	802	797	0.00
6	A_1g	376	374	0.00
7	A_1u	1323	1315	0.00
8	A_1u	1095	1088	0.00
9	A_1u	1087	1080	0.00
10	A_2g	1282	1275	0.00
11	A_2g	1032	1026	0.00
12	A_2u	3007	2990	115.45
13	A_2u	2947	2930	81.69
14	A_2u	1410	1402	13.11
15	A_2u	1008	1002	1.82
16	A_2u	504	501	0.89
17	E_g	3001	2984	0.00
17	E_g	3001	2984	0.00
18	E_g	2945	2928	0.00
18	E_g	2945	2928	0.00
19	E_g	1398	1390	0.00
19	E_g	1398	1390	0.00
20	E_g	1327	1319	0.00
20	E_g	1327	1319	0.00
21	E_g	1248	1241	0.00
21	E_g	1248	1241	0.00
22	E_g	1025	1019	0.00
22	E_g	1025	1019	0.00
23	E_g	765	760	0.00
23	E_g	765	760	0.00
24	E_g	415	413	0.00
24	E_g	415	413	0.00
25	E_u	2999	2981	100.57
25	E_u	2999	2981	100.57
26	E_u	2940	2923	30.95
26	E_u	2940	2923	30.95
27	E_u	1406	1398	4.88
27	E_u	1406	1398	4.88
28	E_u	1327	1320	1.78
28	E_u	1327	1320	1.78
29	E_u	1235	1228	2.83
29	E_u	1235	1228	2.83
30	E_u	883	878	0.87
30	E_u	883	878	0.87
31	E_u	861	856	2.30
31	E_u	861	856	2.30
32	E_u	227	226	0.01
32	E_u	227	226	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36189.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 35980.0 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 PBEPBE/cc-pVDZ

A	B	C
0.14234	0.14234	0.08135

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.467	0.230
C2	-1.270	0.733	0.230
C3	1.270	0.733	0.230
C4	0.000	1.467	-0.230
C5	-1.270	-0.733	-0.230
C6	1.270	-0.733	-0.230
H7	0.000	-1.532	1.342
H8	-1.327	0.766	1.342
H9	1.327	0.766	1.342
H10	0.000	1.532	-1.342
H11	-1.327	-0.766	-1.342
H12	1.327	-0.766	-1.342
H13	0.000	-2.512	-0.144
H14	-2.176	1.256	-0.144
H15	2.176	1.256	-0.144
H16	0.000	2.512	0.144
H17	-2.176	-1.256	0.144
H18	2.176	-1.256	0.144

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5401	2.5401	2.9688	1.5369	1.5369	1.1144	2.8256	2.8256	3.3860	2.1733	2.1733	1.1106	3.5053	3.5053	3.9798	2.1876	2.1876
C2	2.5401		2.5401	1.5369	1.5369	2.9688	2.8256	1.1144	2.8256	2.1733	2.1733	3.3860	3.5053	1.1106	3.5053	2.1876	2.1876	3.9798
C3	2.5401	2.5401		1.5369	2.9688	1.5369	2.8256	2.8256	1.1144	2.1733	3.3860	2.1733	3.5053	3.5053	1.1106	2.1876	3.9798	2.1876
C4	2.9688	1.5369	1.5369		2.5401	2.5401	3.3860	2.1733	2.1733	1.1144	2.8256	2.8256	3.9798	2.1876	2.1876	1.1106	3.5053	3.5053
C5	1.5369	1.5369	2.9688	2.5401		2.5401	2.1733	2.1733	3.3860	2.8256	1.1144	2.8256	2.1876	2.1876	3.9798	3.5053	1.1106	3.5053
C6	1.5369	2.9688	1.5369	2.5401	2.5401		2.1733	3.3860	2.1733	2.8256	2.8256	1.1144	2.1876	3.9798	2.1876	3.5053	3.5053	1.1106
H7	1.1144	2.8256	2.8256	3.3860	2.1733	2.1733		2.6542	2.6542	4.0743	3.0912	3.0912	1.7802	3.8366	3.8366	4.2186	2.4993	2.4993
H8	2.8256	1.1144	2.8256	2.1733	2.1733	3.3860	2.6542		2.6542	3.0912	3.0912	4.0743	3.8366	1.7802	3.8366	2.4993	2.4993	4.2186
H9	2.8256	2.8256	1.1144	2.1733	3.3860	2.1733	2.6542	2.6542		3.0912	4.0743	3.0912	3.8366	3.8366	1.7802	2.4993	4.2186	2.4993
H10	3.3860	2.1733	2.1733	1.1144	2.8256	2.8256	4.0743	3.0912	3.0912		2.6542	2.6542	4.2186	2.4993	2.4993	1.7802	3.8366	3.8366
H11	2.1733	2.1733	3.3860	2.8256	1.1144	2.8256	3.0912	3.0912	4.0743	2.6542		2.6542	2.4993	2.4993	4.2186	3.8366	1.7802	3.8366
H12	2.1733	3.3860	2.1733	2.8256	2.8256	1.1144	3.0912	4.0743	3.0912	2.6542	2.6542		2.4993	4.2186	2.4993	3.8366	3.8366	1.7802
H13	1.1106	3.5053	3.5053	3.9798	2.1876	2.1876	1.7802	3.8366	3.8366	4.2186	2.4993	2.4993		4.3516	4.3516	5.0330	2.5288	2.5288
H14	3.5053	1.1106	3.5053	2.1876	2.1876	3.9798	3.8366	1.7802	3.8366	2.4993	2.4993	4.2186	4.3516		4.3516	2.5288	2.5288	5.0330
H15	3.5053	3.5053	1.1106	2.1876	3.9798	2.1876	3.8366	3.8366	1.7802	2.4993	4.2186	2.4993	4.3516	4.3516		2.5288	5.0330	2.5288
H16	3.9798	2.1876	2.1876	1.1106	3.5053	3.5053	4.2186	2.4993	2.4993	1.7802	3.8366	3.8366	5.0330	2.5288	2.5288		4.3516	4.3516
H17	2.1876	2.1876	3.9798	3.5053	1.1106	3.5053	2.4993	2.4993	4.2186	3.8366	1.7802	3.8366	2.5288	2.5288	5.0330	4.3516		4.3516
H18	2.1876	3.9798	2.1876	3.5053	3.5053	1.1106	2.4993	4.2186	2.4993	3.8366	3.8366	1.7802	2.5288	5.0330	2.5288	4.3516	4.3516

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.459	C1	C5	H11	109.073
C1	C5	H17	110.404	C1	C6	C3	111.459
C1	C6	H12	109.073	C1	C6	H18	110.404
C2	C4	C3	111.459	C2	C4	H10	109.073
C2	C4	H16	110.404	C2	C5	H11	109.073
C2	C5	H17	110.404	C3	C4	H10	109.073
C3	C4	H16	110.404	C3	C6	H12	109.073
C3	C6	H18	110.404	C4	C2	C5	111.459
C4	C2	H8	109.073	C4	C2	H14	110.404
C4	C3	C6	111.459	C4	C3	H9	109.073
C4	C3	H15	110.404	C5	C1	C6	111.459
C5	C1	H7	109.073	C5	C1	H13	110.404
C5	C2	H8	109.073	C5	C2	H14	110.404
C6	C1	H7	109.073	C6	C1	H13	110.404
C6	C3	H9	109.073	C6	C3	H15	110.404
H7	C1	H13	106.275	H8	C2	H14	106.275
H9	C3	H15	106.275	H10	C4	H16	106.275
H11	C5	H17	106.275	H12	C6	H18	106.275

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.024
2	C	-0.024
3	C	-0.024
4	C	-0.024
5	C	-0.024
6	C	-0.024
7	H	0.016
8	H	0.016
9	H	0.016
10	H	0.016
11	H	0.016
12	H	0.016
13	H	0.008
14	H	0.008
15	H	0.008
16	H	0.008
17	H	0.008
18	H	0.008

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	-40.394	0.000	0.000
y	0.000	-40.394	0.000
z	0.000	0.000	-39.969

Traceless
	x	y	z
x	-0.213	0.000	0.000
y	0.000	-0.213	0.000
z	0.000	0.000	0.425

Polar
3z²-r²	0.851
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	10.456	0.000	0.000
y	0.000	10.456	0.000
z	0.000	0.000	9.143

<r²> (average value of r²) Å²

<r²>	167.364
(<r²>)^1/2	12.937

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-235.533150
Energy at 298.15K	-235.547235
Nuclear repulsion energy	254.360826

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3023	3005	94.51
2	A	3012	2995	0.00
3	A	2996	2979	11.24
4	A	2967	2950	0.00
5	A	2961	2944	61.76
6	A	2956	2938	0.00
7	A	1440	1432	0.00
8	A	1423	1415	8.67
9	A	1405	1396	0.00
10	A	1326	1319	0.00
11	A	1300	1292	0.05
12	A	1276	1268	0.29
13	A	1248	1240	0.00
14	A	1220	1213	0.00
15	A	1209	1202	0.14
16	A	1040	1034	0.35
17	A	1017	1011	0.00
18	A	908	903	0.00
19	A	868	863	0.00
20	A	801	796	0.00
21	A	752	747	2.77
22	A	453	451	0.00
23	A	416	414	0.57
24	A	269	268	0.00
25	A	91	91	0.06
26	B	3017	3000	62.68
27	B	3008	2991	54.73
28	B	2998	2981	36.93
29	B	2968	2951	67.92
30	B	2955	2938	8.04
31	B	2947	2930	23.05
32	B	1420	1411	3.97
33	B	1416	1407	2.93
34	B	1404	1396	0.03
35	B	1322	1315	0.40
36	B	1318	1311	3.21
37	B	1318	1310	2.91
38	B	1258	1251	1.15
39	B	1128	1121	1.81
40	B	1105	1098	0.05
41	B	1092	1085	0.02
42	B	1071	1065	0.12
43	B	981	975	1.03
44	B	865	860	1.64
45	B	855	850	1.19
46	B	738	734	1.03
47	B	539	536	0.71
48	B	244	242	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36171.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 35961.2 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 PBEPBE/cc-pVDZ

A	B	C
0.14511	0.13763	0.08396

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.226	-0.664	0.385
C2	0.000	1.528	-0.000
C3	1.226	-0.664	-0.384
C4	1.226	0.664	0.385
C5	-0.000	-1.528	-0.000
C6	-1.226	0.664	-0.384
H7	-1.210	-0.445	1.475
H8	-0.259	2.197	0.848
H9	2.165	-1.227	-0.202
H10	1.210	0.445	1.475
H11	0.259	-2.197	0.848
H12	-2.165	1.227	-0.202
H13	-2.165	-1.227	0.203
H14	0.259	2.196	-0.849
H15	1.210	-0.445	-1.475
H16	2.165	1.227	0.203
H17	-0.259	-2.196	-0.849
H18	-1.210	0.445	-1.475

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5412	2.5700	2.7890	1.5484	1.5349	1.1127	3.0558	3.4873	2.8903	2.1839	2.1917	1.1097	3.4512	3.0727	3.8872	2.1920	2.1655
C2	2.5412		2.5411	1.5484	3.0562	1.5484	2.7449	1.1110	3.5100	2.1937	3.8293	2.1952	3.5101	1.1110	2.7448	2.1952	3.8289	2.1938
C3	2.5700	2.5411		1.5349	1.5484	2.7891	3.0723	3.4513	1.1097	2.1656	2.1920	3.8873	3.4874	3.0553	1.1127	2.1918	2.1840	2.8907
C4	2.7890	1.5484	1.5349		2.5412	2.5700	2.8903	2.1839	2.1917	1.1127	3.0558	3.4873	3.8872	2.1920	2.1655	1.1097	3.4512	3.0727
C5	1.5484	3.0562	1.5484	2.5412		2.5411	2.1937	3.8293	2.1952	2.7449	1.1110	3.5100	2.1952	3.8289	2.1938	3.5101	1.1110	2.7448
C6	1.5349	1.5484	2.7891	2.5700	2.5411		2.1656	2.1920	3.8873	3.0723	3.4513	1.1097	2.1918	2.1840	2.8907	3.4874	3.0553	1.1127
H7	1.1127	2.7449	3.0723	2.8903	2.1937	2.1656		2.8774	3.8489	2.5779	2.3702	2.5545	1.7729	3.8129	3.8157	3.9754	3.0615	3.0819
H8	3.0558	1.1110	3.4513	2.1839	3.8293	2.1920	2.8774		4.3249	2.3702	4.4245	2.3830	3.9719	1.7745	3.8128	2.6891	4.7100	3.0614
H9	3.4873	3.5100	1.1097	2.1917	2.1952	3.8873	3.8489	4.3249		2.5545	2.3830	4.9773	4.3489	3.9715	1.7729	2.4878	2.6895	3.9760
H10	2.8903	2.1937	2.1656	1.1127	2.7449	3.0723	2.5779	2.3702	2.5545		2.8774	3.8489	3.9754	3.0615	3.0819	1.7729	3.8129	3.8157
H11	2.1839	3.8293	2.1920	3.0558	1.1110	3.4513	2.3702	4.4245	2.3830	2.8774		4.3249	2.6891	4.7100	3.0614	3.9719	1.7745	3.8128
H12	2.1917	2.1952	3.8873	3.4873	3.5100	1.1097	2.5545	2.3830	4.9773	3.8489	4.3249		2.4878	2.6895	3.9760	4.3489	3.9715	1.7729
H13	1.1097	3.5101	3.4874	3.8872	2.1952	2.1918	1.7729	3.9719	4.3489	3.9754	2.6891	2.4878		4.3249	3.8495	4.9773	2.3830	2.5544
H14	3.4512	1.1110	3.0553	2.1920	3.8289	2.1840	3.8129	1.7745	3.9715	3.0615	4.7100	2.6895	4.3249		2.8767	2.3830	4.4234	2.3700
H15	3.0727	2.7448	1.1127	2.1655	2.1938	2.8907	3.8157	3.8128	1.7729	3.0819	3.0614	3.9760	3.8495	2.8767		2.5544	2.3700	2.5788
H16	3.8872	2.1952	2.1918	1.1097	3.5101	3.4874	3.9754	2.6891	2.4878	1.7729	3.9719	4.3489	4.9773	2.3830	2.5544		4.3249	3.8495
H17	2.1920	3.8289	2.1840	3.4512	1.1110	3.0553	3.0615	4.7100	2.6895	3.8129	1.7745	3.9715	2.3830	4.4234	2.3700	4.3249		2.8767
H18	2.1655	2.1938	2.8907	3.0727	2.7448	1.1127	3.0819	3.0614	3.9760	3.8157	3.8128	1.7729	2.5544	2.3700	2.5788	3.8495	2.8767

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.090	C1	C5	H11	109.309
C1	C5	H17	109.930	C1	C6	C3	65.652
C1	C6	H12	110.922	C1	C6	H18	108.708
C2	C4	C3	111.007	C2	C4	H10	109.970
C2	C4	H16	110.256	C2	C5	H11	127.021
C2	C5	H17	126.985	C3	C4	H10	108.711
C3	C4	H16	110.922	C3	C6	H12	170.241
C3	C6	H18	83.887	C4	C2	C5	56.090
C4	C2	H8	109.309	C4	C2	H14	109.930
C4	C3	C6	65.652	C4	C3	H9	110.922
C4	C3	H15	108.708	C5	C1	C6	111.007
C5	C1	H7	109.970	C5	C1	H13	110.256
C5	C2	H8	127.021	C5	C2	H14	126.985
C6	C1	H7	108.711	C6	C1	H13	110.922
C6	C3	H9	170.241	C6	C3	H15	83.887
H7	C1	H13	105.832	H8	C2	H14	105.994
H9	C3	H15	105.831	H10	C4	H16	105.832
H11	C5	H17	105.994	H12	C6	H18	105.831

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.036
2	C	-0.016
3	C	-0.036
4	C	-0.036
5	C	-0.016
6	C	-0.036
7	H	0.019
8	H	0.015
9	H	0.010
10	H	0.019
11	H	0.015
12	H	0.010
13	H	0.010
14	H	0.015
15	H	0.019
16	H	0.010
17	H	0.015
18	H	0.019

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	-40.244	0.000	0.000
y	0.000	-40.509	0.000
z	0.000	0.000	-39.825

Traceless
	x	y	z
x	-0.078	0.000	0.000
y	0.000	-0.474	0.000
z	0.000	0.000	0.552

Polar
3z²-r²	1.104
x²-y²	0.264
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	10.201	0.000	0.000
y	0.000	10.336	0.000
z	0.000	0.000	9.042

<r²> (average value of r²) Å²

<r²>	166.087
(<r²>)^1/2	12.887

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)