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/Def2TZVPP

	hartrees
Energy at 0K	-235.621998
Energy at 298.15K	-235.636307
HF Energy	-235.621998
Nuclear repulsion energy	255.180837

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2993	2957	0.00
2	A_1g	2936	2900	0.00
3	A_1g	1453	1435	0.00
4	A_1g	1141	1127	0.00
5	A_1g	794	785	0.00
6	A_1g	366	362	0.00
7	A_1u	1320	1304	0.00
8	A_1u	1088	1075	0.00
9	A_1u	1080	1067	0.00
10	A_2g	1300	1284	0.00
11	A_2g	1036	1024	0.00
12	A_2u	2999	2963	120.89
13	A_2u	2946	2911	77.99
14	A_2u	1439	1421	16.26
15	A_2u	1011	999	2.24
16	A_2u	499	493	0.82
17	E_g	2993	2957	0.00
17	E_g	2993	2957	0.00
18	E_g	2944	2908	0.00
18	E_g	2944	2908	0.00
19	E_g	1428	1410	0.00
19	E_g	1428	1410	0.00
20	E_g	1326	1310	0.00
20	E_g	1326	1310	0.00
21	E_g	1252	1237	0.00
21	E_g	1252	1237	0.00
22	E_g	1018	1006	0.00
22	E_g	1018	1006	0.00
23	E_g	765	756	0.00
23	E_g	765	756	0.00
24	E_g	412	407	0.00
24	E_g	412	407	0.00
25	E_u	2990	2954	105.92
25	E_u	2990	2954	105.92
26	E_u	2936	2900	29.11
26	E_u	2936	2900	29.11
27	E_u	1431	1414	6.58
27	E_u	1431	1414	6.58
28	E_u	1336	1320	0.08
28	E_u	1336	1320	0.08
29	E_u	1243	1228	1.68
29	E_u	1243	1228	1.68
30	E_u	885	874	1.54
30	E_u	885	874	1.54
31	E_u	852	842	2.78
31	E_u	852	842	2.78
32	E_u	221	218	0.01
32	E_u	221	218	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36229.3 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 35790.9 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 PBEPBE/Def2TZVPP

A	B	C
0.14323	0.14323	0.08178

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.465	0.226
C2	-1.269	0.732	0.226
C3	1.269	0.732	0.226
C4	0.000	1.465	-0.226
C5	-1.269	-0.732	-0.226
C6	1.269	-0.732	-0.226
H7	0.000	-1.537	1.328
H8	-1.331	0.769	1.328
H9	1.331	0.769	1.328
H10	0.000	1.537	-1.328
H11	-1.331	-0.769	-1.328
H12	1.331	-0.769	-1.328
H13	0.000	-2.502	-0.147
H14	-2.167	1.251	-0.147
H15	2.167	1.251	-0.147
H16	0.000	2.502	0.147
H17	-2.167	-1.251	0.147
H18	2.167	-1.251	0.147

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5372	2.5372	2.9645	1.5332	1.5332	1.1043	2.8241	2.8241	3.3809	2.1620	2.1620	1.1025	3.4945	3.4945	3.9679	2.1790	2.1790
C2	2.5372		2.5372	1.5332	1.5332	2.9645	2.8241	1.1043	2.8241	2.1620	2.1620	3.3809	3.4945	1.1025	3.4945	2.1790	2.1790	3.9679
C3	2.5372	2.5372		1.5332	2.9645	1.5332	2.8241	2.8241	1.1043	2.1620	3.3809	2.1620	3.4945	3.4945	1.1025	2.1790	3.9679	2.1790
C4	2.9645	1.5332	1.5332		2.5372	2.5372	3.3809	2.1620	2.1620	1.1043	2.8241	2.8241	3.9679	2.1790	2.1790	1.1025	3.4945	3.4945
C5	1.5332	1.5332	2.9645	2.5372		2.5372	2.1620	2.1620	3.3809	2.8241	1.1043	2.8241	2.1790	2.1790	3.9679	3.4945	1.1025	3.4945
C6	1.5332	2.9645	1.5332	2.5372	2.5372		2.1620	3.3809	2.1620	2.8241	2.8241	1.1043	2.1790	3.9679	2.1790	3.4945	3.4945	1.1025
H7	1.1043	2.8241	2.8241	3.3809	2.1620	2.1620		2.6628	2.6628	4.0635	3.0694	3.0694	1.7626	3.8272	3.8272	4.2089	2.4848	2.4848
H8	2.8241	1.1043	2.8241	2.1620	2.1620	3.3809	2.6628		2.6628	3.0694	3.0694	4.0635	3.8272	1.7626	3.8272	2.4848	2.4848	4.2089
H9	2.8241	2.8241	1.1043	2.1620	3.3809	2.1620	2.6628	2.6628		3.0694	4.0635	3.0694	3.8272	3.8272	1.7626	2.4848	4.2089	2.4848
H10	3.3809	2.1620	2.1620	1.1043	2.8241	2.8241	4.0635	3.0694	3.0694		2.6628	2.6628	4.2089	2.4848	2.4848	1.7626	3.8272	3.8272
H11	2.1620	2.1620	3.3809	2.8241	1.1043	2.8241	3.0694	3.0694	4.0635	2.6628		2.6628	2.4848	2.4848	4.2089	3.8272	1.7626	3.8272
H12	2.1620	3.3809	2.1620	2.8241	2.8241	1.1043	3.0694	4.0635	3.0694	2.6628	2.6628		2.4848	4.2089	2.4848	3.8272	3.8272	1.7626
H13	1.1025	3.4945	3.4945	3.9679	2.1790	2.1790	1.7626	3.8272	3.8272	4.2089	2.4848	2.4848		4.3341	4.3341	5.0131	2.5194	2.5194
H14	3.4945	1.1025	3.4945	2.1790	2.1790	3.9679	3.8272	1.7626	3.8272	2.4848	2.4848	4.2089	4.3341		4.3341	2.5194	2.5194	5.0131
H15	3.4945	3.4945	1.1025	2.1790	3.9679	2.1790	3.8272	3.8272	1.7626	2.4848	4.2089	2.4848	4.3341	4.3341		2.5194	5.0131	2.5194
H16	3.9679	2.1790	2.1790	1.1025	3.4945	3.4945	4.2089	2.4848	2.4848	1.7626	3.8272	3.8272	5.0131	2.5194	2.5194		4.3341	4.3341
H17	2.1790	2.1790	3.9679	3.4945	1.1025	3.4945	2.4848	2.4848	4.2089	3.8272	1.7626	3.8272	2.5194	2.5194	5.0131	4.3341		4.3341
H18	2.1790	3.9679	2.1790	3.4945	3.4945	1.1025	2.4848	4.2089	2.4848	3.8272	3.8272	1.7626	2.5194	5.0131	2.5194	4.3341	4.3341

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.664	C1	C5	H11	109.031
C1	C5	H17	110.461	C1	C6	C3	111.664
C1	C6	H12	109.031	C1	C6	H18	110.461
C2	C4	C3	111.664	C2	C4	H10	109.031
C2	C4	H16	110.461	C2	C5	H11	109.031
C2	C5	H17	110.461	C3	C4	H10	109.031
C3	C4	H16	110.461	C3	C6	H12	109.031
C3	C6	H18	110.461	C4	C2	C5	111.664
C4	C2	H8	109.031	C4	C2	H14	110.461
C4	C3	C6	111.664	C4	C3	H9	109.031
C4	C3	H15	110.461	C5	C1	C6	111.664
C5	C1	H7	109.031	C5	C1	H13	110.461
C5	C2	H8	109.031	C5	C2	H14	110.461
C6	C1	H7	109.031	C6	C1	H13	110.461
C6	C3	H9	109.031	C6	C3	H15	110.461
H7	C1	H13	106.014	H8	C2	H14	106.014
H9	C3	H15	106.014	H10	C4	H16	106.014
H11	C5	H17	106.014	H12	C6	H18	106.014

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.102
2	C	-0.102
3	C	-0.102
4	C	-0.102
5	C	-0.102
6	C	-0.102
7	H	0.045
8	H	0.045
9	H	0.045
10	H	0.045
11	H	0.045
12	H	0.045
13	H	0.057
14	H	0.057
15	H	0.057
16	H	0.057
17	H	0.057
18	H	0.057

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	-40.756	0.000	0.000
y	0.000	-40.756	0.000
z	0.000	0.000	-40.163

Traceless
	x	y	z
x	-0.296	0.000	0.000
y	0.000	-0.296	0.000
z	0.000	0.000	0.593

Polar
3z²-r²	1.186
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	11.300	0.000	0.000
y	0.000	11.300	-0.000
z	0.000	-0.000	9.781

<r²> (average value of r²) Å²

<r²>	166.616
(<r²>)^1/2	12.908

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-235.610884
Energy at 298.15K
HF Energy	-235.610884
Nuclear repulsion energy	254.708949

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3017	2980	110.18
2	A	3001	2964	0.62
3	A	2986	2950	0.00
4	A	2966	2930	34.83
5	A	2962	2927	22.12
6	A	2954	2918	0.01
7	A	1464	1446	0.17
8	A	1452	1435	10.85
9	A	1428	1411	0.00
10	A	1326	1310	0.00
11	A	1305	1289	0.21
12	A	1295	1279	0.00
13	A	1260	1244	0.16
14	A	1226	1211	0.00
15	A	1215	1200	0.00
16	A	1041	1028	0.30
17	A	1014	1001	0.00
18	A	929	918	0.05
19	A	856	846	0.00
20	A	789	779	0.05
21	A	751	742	2.58
22	A	449	444	0.00
23	A	427	422	0.49
24	A	284	281	0.01
25	A	102i	100i	0.00
26	B	3010	2973	51.92
27	B	2999	2963	56.53
28	B	2988	2951	46.56
29	B	2968	2932	71.56
30	B	2955	2919	4.17
31	B	2946	2910	34.44
32	B	1446	1429	5.30
33	B	1438	1421	4.93
34	B	1433	1415	0.43
35	B	1335	1319	0.81
36	B	1324	1308	1.04
37	B	1321	1305	1.51
38	B	1267	1252	1.46
39	B	1130	1116	0.09
40	B	1121	1108	1.50
41	B	1092	1079	0.00
42	B	1075	1062	0.08
43	B	980	968	1.19
44	B	854	844	2.56
45	B	848	838	2.07
46	B	747	738	0.95
47	B	539	533	0.76
48	B	203	200	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36155.1 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 35717.6 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/Def2TZVPP

A	B	C
0.14370	0.13938	0.08331

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	0.004	0.426
C2	-0.778	-1.270	-0.209
C3	-0.778	1.267	-0.212
C4	-1.365	-0.004	0.426
C5	0.778	1.270	-0.209
C6	0.778	-1.267	-0.212
H7	1.166	-0.002	1.509
H8	-1.158	-2.157	0.319
H9	-1.163	2.152	0.315
H10	-1.166	0.002	1.509
H11	1.158	2.157	0.319
H12	1.163	-2.152	0.315
H13	2.459	0.002	0.317
H14	-1.152	-1.345	-1.241
H15	-1.146	1.346	-1.247
H16	-2.459	-0.002	0.317
H17	1.152	1.345	-1.241
H18	1.146	-1.346	-1.247

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5730	2.5679	2.7295	1.5330	1.5382	1.1012	3.3237	3.3184	2.7525	2.1659	2.1682	1.0999	3.3064	3.3016	3.8255	2.1499	2.1604
C2	2.5730		2.5374	1.5330	2.9799	1.5567	2.8877	1.0996	3.4834	2.1724	3.9721	2.1950	3.5180	1.1003	2.8383	2.1708	3.4107	2.1877
C3	2.5679	2.5374		1.5382	1.5567	2.9739	2.8897	3.4860	1.0992	2.1705	2.1961	3.9664	3.5161	2.8323	1.1011	2.1713	2.1888	3.4057
C4	2.7295	1.5330	1.5382		2.5730	2.5679	2.7525	2.1659	2.1682	1.1012	3.3237	3.3184	3.8255	2.1499	2.1604	1.0999	3.3064	3.3016
C5	1.5330	2.9799	1.5567	2.5730		2.5374	2.1724	3.9721	2.1950	2.8877	1.0996	3.4834	2.1708	3.4107	2.1877	3.5180	1.1003	2.8383
C6	1.5382	1.5567	2.9739	2.5679	2.5374		2.1705	2.1961	3.9664	2.8897	3.4860	1.0992	2.1713	2.1888	3.4057	3.5161	2.8323	1.1011
H7	1.1012	2.8877	2.8897	2.7525	2.1724	2.1705		3.3853	3.3889	2.3314	2.4657	2.4589	1.7588	3.8389	3.8410	3.8158	3.0622	3.0659
H8	3.3237	1.0996	3.4860	2.1659	3.9721	2.1961	3.3853		4.3092	2.4657	4.8969	2.3202	4.2123	1.7587	3.8370	2.5183	4.4761	2.9013
H9	3.3184	3.4834	1.0992	2.1682	2.1950	3.9664	3.3889	4.3092		2.4589	2.3202	4.8914	4.2120	3.8276	1.7579	2.5136	2.9032	4.4721
H10	2.7525	2.1724	2.1705	1.1012	2.8877	2.8897	2.3314	2.4657	2.4589		3.3853	3.3889	3.8158	3.0622	3.0659	1.7588	3.8389	3.8410
H11	2.1659	3.9721	2.1961	3.3237	1.0996	3.4860	2.4657	4.8969	2.3202	3.3853		4.3092	2.5183	4.4761	2.9013	4.2123	1.7587	3.8370
H12	2.1682	2.1950	3.9664	3.3184	3.4834	1.0992	2.4589	2.3202	4.8914	3.3889	4.3092		2.5136	2.9032	4.4721	4.2120	3.8276	1.7579
H13	1.0999	3.5180	3.5161	3.8255	2.1708	2.1713	1.7588	4.2123	4.2120	3.8158	2.5183	2.5136		4.1571	4.1533	4.9185	2.4378	2.4466
H14	3.3064	1.1003	2.8323	2.1499	3.4107	2.1888	3.8389	1.7587	3.8276	3.0622	4.4761	2.9032	4.1571		2.6907	2.4378	3.5419	2.2978
H15	3.3016	2.8383	1.1011	2.1604	2.1877	3.4057	3.8410	3.8370	1.7579	3.0659	2.9013	4.4721	4.1533	2.6907		2.4466	2.2978	3.5347
H16	3.8255	2.1708	2.1713	1.0999	3.5180	3.5161	3.8158	2.5183	2.5136	1.7588	4.2123	4.2120	4.9185	2.4378	2.4466		4.1571	4.1533
H17	2.1499	3.4107	2.1888	3.3064	1.1003	2.8323	3.0622	4.4761	2.9032	3.8389	1.7587	3.8276	2.4378	3.5419	2.2978	4.1571		2.6907
H18	2.1604	2.1877	3.4057	3.3016	2.8383	1.1011	3.0659	2.9013	4.4721	3.8410	3.8370	1.7579	2.4466	2.2978	3.5347	4.1533	2.6907

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	59.700	C1	C5	H11	109.618
C1	C5	H17	108.336	C1	C6	C3	59.699
C1	C6	H12	109.461	C1	C6	H18	108.744
C2	C4	C3	111.419	C2	C4	H10	110.035
C2	C4	H16	109.982	C2	C5	H11	150.237
C2	C5	H17	103.606	C3	C4	H10	109.522
C3	C4	H16	109.662	C3	C6	H12	150.322
C3	C6	H18	103.623	C4	C2	C5	59.700
C4	C2	H8	109.618	C4	C2	H14	108.336
C4	C3	C6	59.699	C4	C3	H9	109.461
C4	C3	H15	108.744	C5	C1	C6	111.419
C5	C1	H7	110.035	C5	C1	H13	109.982
C5	C2	H8	150.237	C5	C2	H14	103.606
C6	C1	H7	109.522	C6	C1	H13	109.662
C6	C3	H9	150.322	C6	C3	H15	103.623
H7	C1	H13	106.078	H8	C2	H14	106.157
H9	C3	H15	106.055	H10	C4	H16	106.078
H11	C5	H17	106.157	H12	C6	H18	106.055

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.085
2	C	-0.125
3	C	-0.125
4	C	-0.085
5	C	-0.125
6	C	-0.125
7	H	0.048
8	H	0.060
9	H	0.060
10	H	0.048
11	H	0.060
12	H	0.060
13	H	0.056
14	H	0.055
15	H	0.055
16	H	0.056
17	H	0.055
18	H	0.055

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	0.045	0.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.694	0.000	0.000
y	0.000	-40.860	0.000
z	0.000	0.000	-39.986

Traceless
	x	y	z
x	-0.270	0.000	0.000
y	0.000	-0.520	0.000
z	0.000	0.000	0.791

Polar
3z²-r²	1.581
x²-y²	0.167
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	11.173	0.000	0.000
y	0.000	11.181	0.000
z	0.000	0.000	9.646

<r²> (average value of r²) Å²

<r²>	166.519
(<r²>)^1/2	12.904

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: PBEPBE/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)