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 HSEh1PBE/3-21G

	hartrees
Energy at 0K	-234.336747
Energy at 298.15K	-234.351382
HF Energy	-234.336747
Nuclear repulsion energy	255.608511

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3105	2991	0.00
2	A_1g	3055	2943	0.00
3	A_1g	1555	1498	0.00
4	A_1g	1200	1156	0.00
5	A_1g	818	788	0.00
6	A_1g	393	379	0.00
7	A_1u	1394	1343	0.00
8	A_1u	1171	1129	0.00
9	A_1u	1107	1066	0.00
10	A_2g	1398	1346	0.00
11	A_2g	1122	1081	0.00
12	A_2u	3121	3006	101.43
13	A_2u	3056	2944	39.92
14	A_2u	1548	1491	28.97
15	A_2u	1070	1031	3.45
16	A_2u	530	510	1.26
17	E_g	3110	2995	0.00
17	E_g	3110	2995	0.00
18	E_g	3056	2943	0.00
18	E_g	3056	2943	0.00
19	E_g	1532	1476	0.00
19	E_g	1532	1476	0.00
20	E_g	1397	1346	0.00
20	E_g	1397	1346	0.00
21	E_g	1325	1276	0.00
21	E_g	1325	1276	0.00
22	E_g	1064	1025	0.00
22	E_g	1064	1025	0.00
23	E_g	810	780	0.00
23	E_g	810	780	0.00
24	E_g	431	415	0.00
24	E_g	431	415	0.00
25	E_u	3102	2989	76.17
25	E_u	3102	2989	76.17
26	E_u	3053	2941	30.19
26	E_u	3053	2941	30.19
27	E_u	1533	1477	10.09
27	E_u	1533	1477	10.09
28	E_u	1415	1363	0.80
28	E_u	1415	1363	0.80
29	E_u	1327	1278	0.71
29	E_u	1327	1278	0.71
30	E_u	940	906	4.77
30	E_u	940	906	4.77
31	E_u	878	846	3.43
31	E_u	878	846	3.43
32	E_u	235	227	0.07
32	E_u	235	227	0.07

Unscaled Zero Point Vibrational Energy (zpe) 38030.7 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 36635.0 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 HSEh1PBE/3-21G

A	B	C
0.14363	0.14363	0.08246

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.459	0.241
C2	-1.264	0.730	0.241
C3	1.264	0.730	0.241
C4	0.000	1.459	-0.241
C5	-1.264	-0.730	-0.241
C6	1.264	-0.730	-0.241
H7	0.000	-1.488	1.341
H8	-1.288	0.744	1.341
H9	1.288	0.744	1.341
H10	0.000	1.488	-1.341
H11	-1.288	-0.744	-1.341
H12	1.288	-0.744	-1.341
H13	0.000	-2.497	-0.118
H14	-2.162	1.248	-0.118
H15	2.162	1.248	-0.118
H16	0.000	2.497	0.118
H17	-2.162	-1.248	0.118
H18	2.162	-1.248	0.118

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5279	2.5279	2.9586	1.5372	1.5372	1.0999	2.7792	2.7792	3.3451	2.1623	2.1623	1.0976	3.4837	3.4837	3.9581	2.1760	2.1760
C2	2.5279		2.5279	1.5372	1.5372	2.9586	2.7792	1.0999	2.7792	2.1623	2.1623	3.3451	3.4837	1.0976	3.4837	2.1760	2.1760	3.9581
C3	2.5279	2.5279		1.5372	2.9586	1.5372	2.7792	2.7792	1.0999	2.1623	3.3451	2.1623	3.4837	3.4837	1.0976	2.1760	3.9581	2.1760
C4	2.9586	1.5372	1.5372		2.5279	2.5279	3.3451	2.1623	2.1623	1.0999	2.7792	2.7792	3.9581	2.1760	2.1760	1.0976	3.4837	3.4837
C5	1.5372	1.5372	2.9586	2.5279		2.5279	2.1623	2.1623	3.3451	2.7792	1.0999	2.7792	2.1760	2.1760	3.9581	3.4837	1.0976	3.4837
C6	1.5372	2.9586	1.5372	2.5279	2.5279		2.1623	3.3451	2.1623	2.7792	2.7792	1.0999	2.1760	3.9581	2.1760	3.4837	3.4837	1.0976
H7	1.0999	2.7792	2.7792	3.3451	2.1623	2.1623		2.5769	2.5769	4.0057	3.0667	3.0667	1.7734	3.7800	3.7800	4.1680	2.4958	2.4958
H8	2.7792	1.0999	2.7792	2.1623	2.1623	3.3451	2.5769		2.5769	3.0667	3.0667	4.0057	3.7800	1.7734	3.7800	2.4958	2.4958	4.1680
H9	2.7792	2.7792	1.0999	2.1623	3.3451	2.1623	2.5769	2.5769		3.0667	4.0057	3.0667	3.7800	3.7800	1.7734	2.4958	4.1680	2.4958
H10	3.3451	2.1623	2.1623	1.0999	2.7792	2.7792	4.0057	3.0667	3.0667		2.5769	2.5769	4.1680	2.4958	2.4958	1.7734	3.7800	3.7800
H11	2.1623	2.1623	3.3451	2.7792	1.0999	2.7792	3.0667	3.0667	4.0057	2.5769		2.5769	2.4958	2.4958	4.1680	3.7800	1.7734	3.7800
H12	2.1623	3.3451	2.1623	2.7792	2.7792	1.0999	3.0667	4.0057	3.0667	2.5769	2.5769		2.4958	4.1680	2.4958	3.7800	3.7800	1.7734
H13	1.0976	3.4837	3.4837	3.9581	2.1760	2.1760	1.7734	3.7800	3.7800	4.1680	2.4958	2.4958		4.3244	4.3244	4.9990	2.5078	2.5078
H14	3.4837	1.0976	3.4837	2.1760	2.1760	3.9581	3.7800	1.7734	3.7800	2.4958	2.4958	4.1680	4.3244		4.3244	2.5078	2.5078	4.9990
H15	3.4837	3.4837	1.0976	2.1760	3.9581	2.1760	3.7800	3.7800	1.7734	2.4958	4.1680	2.4958	4.3244	4.3244		2.5078	4.9990	2.5078
H16	3.9581	2.1760	2.1760	1.0976	3.4837	3.4837	4.1680	2.4958	2.4958	1.7734	3.7800	3.7800	4.9990	2.5078	2.5078		4.3244	4.3244
H17	2.1760	2.1760	3.9581	3.4837	1.0976	3.4837	2.4958	2.4958	4.1680	3.7800	1.7734	3.7800	2.5078	2.5078	4.9990	4.3244		4.3244
H18	2.1760	3.9581	2.1760	3.4837	3.4837	1.0976	2.4958	4.1680	2.4958	3.7800	3.7800	1.7734	2.5078	4.9990	2.5078	4.3244	4.3244

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	110.618	C1	C5	H11	109.031
C1	C5	H17	110.239	C1	C6	C3	110.618
C1	C6	H12	109.031	C1	C6	H18	110.239
C2	C4	C3	110.618	C2	C4	H10	109.031
C2	C4	H16	110.239	C2	C5	H11	109.031
C2	C5	H17	110.239	C3	C4	H10	109.031
C3	C4	H16	110.239	C3	C6	H12	109.031
C3	C6	H18	110.239	C4	C2	C5	110.618
C4	C2	H8	109.031	C4	C2	H14	110.239
C4	C3	C6	110.618	C4	C3	H9	109.031
C4	C3	H15	110.239	C5	C1	C6	110.618
C5	C1	H7	109.031	C5	C1	H13	110.239
C5	C2	H8	109.031	C5	C2	H14	110.239
C6	C1	H7	109.031	C6	C1	H13	110.239
C6	C3	H9	109.031	C6	C3	H15	110.239
H7	C1	H13	107.614	H8	C2	H14	107.614
H9	C3	H15	107.614	H10	C4	H16	107.614
H11	C5	H17	107.614	H12	C6	H18	107.614

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.418
2	C	-0.418
3	C	-0.418
4	C	-0.418
5	C	-0.418
6	C	-0.418
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.207
11	H	0.207
12	H	0.207
13	H	0.211
14	H	0.211
15	H	0.211
16	H	0.211
17	H	0.211
18	H	0.211

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	-39.896	0.000	0.000
y	0.000	-39.896	0.000
z	0.000	0.000	-39.506

Traceless
	x	y	z
x	-0.195	0.000	0.000
y	0.000	-0.195	0.000
z	0.000	0.000	0.389

Polar
3z²-r²	0.779
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	8.917	0.000	0.000
y	0.000	8.917	-0.000
z	0.000	-0.000	7.919

<r²> (average value of r²) Å²

<r²>	165.170
(<r²>)^1/2	12.852

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-234.325055
Energy at 298.15K
HF Energy	-234.325055
Nuclear repulsion energy	255.216846

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3024	86.91
2	A	3116	3002	0.09
3	A	3103	2989	0.00
4	A	3082	2969	0.13
5	A	3073	2960	31.77
6	A	3064	2952	0.00
7	A	1569	1512	1.66
8	A	1563	1506	19.61
9	A	1532	1476	0.00
10	A	1397	1345	0.00
11	A	1392	1341	0.00
12	A	1378	1328	0.82
13	A	1346	1296	0.63
14	A	1303	1255	0.00
15	A	1290	1243	0.00
16	A	1082	1042	0.37
17	A	1060	1021	0.00
18	A	980	944	0.02
19	A	912	879	0.00
20	A	812	783	0.35
21	A	791	762	3.84
22	A	470	453	0.00
23	A	455	438	0.83
24	A	311	299	0.00
25	A	105i	101i	0.00
26	B	3127	3012	37.12
27	B	3118	3004	24.74
28	B	3101	2987	47.21
29	B	3078	2965	57.99
30	B	3068	2955	13.35
31	B	3062	2950	28.95
32	B	1551	1494	8.81
33	B	1539	1483	7.77
34	B	1536	1479	1.47
35	B	1420	1368	0.37
36	B	1405	1354	0.08
37	B	1402	1351	3.18
38	B	1354	1304	1.49
39	B	1213	1169	0.01
40	B	1182	1138	1.98
41	B	1169	1126	0.77
42	B	1114	1073	0.07
43	B	1036	998	2.87
44	B	882	850	4.04
45	B	871	839	2.70
46	B	788	759	2.89
47	B	567	546	1.77
48	B	219	211	0.11

Unscaled Zero Point Vibrational Energy (zpe) 37958.7 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 36565.6 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 HSEh1PBE/3-21G

A	B	C
0.14413	0.13975	0.08427

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.347	0.005	0.443
C2	-0.779	-1.266	-0.218
C3	-0.779	1.263	-0.222
C4	-1.347	-0.005	0.443
C5	0.779	1.266	-0.218
C6	0.779	-1.263	-0.222
H7	1.110	0.003	1.516
H8	-1.153	-2.155	0.305
H9	-1.158	2.149	0.301
H10	-1.110	-0.003	1.516
H11	1.153	2.155	0.305
H12	1.158	-2.149	0.301
H13	2.441	0.004	0.356
H14	-1.155	-1.316	-1.248
H15	-1.149	1.316	-1.254
H16	-2.441	-0.004	0.356
H17	1.155	1.316	-1.248
H18	1.149	-1.316	-1.254

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5635	2.5579	2.6943	1.5338	1.5399	1.0989	3.3070	3.3007	2.6808	2.1637	2.1667	1.0978	3.2965	3.2915	3.7896	2.1489	2.1603
C2	2.5635		2.5289	1.5338	2.9730	1.5571	2.8608	1.0972	3.4754	2.1712	3.9639	2.1908	3.5088	1.0978	2.8074	2.1654	3.3866	2.1891
C3	2.5579	2.5289		1.5399	1.5571	2.9665	2.8587	3.4783	1.0970	2.1752	2.1922	3.9576	3.5052	2.8009	1.0985	2.1685	2.1899	3.3812
C4	2.6943	1.5338	1.5399		2.5635	2.5579	2.6808	2.1637	2.1667	1.0989	3.3070	3.3007	3.7896	2.1489	2.1603	1.0978	3.2965	3.2915
C5	1.5338	2.9730	1.5571	2.5635		2.5289	2.1712	3.9639	2.1908	2.8608	1.0972	3.4754	2.1654	3.3866	2.1891	3.5088	1.0978	2.8074
C6	1.5399	1.5571	2.9665	2.5579	2.5289		2.1752	2.1922	3.9576	2.8587	3.4783	1.0970	2.1685	2.1899	3.3812	3.5052	2.8009	1.0985
H7	1.0989	2.8608	2.8587	2.6808	2.1712	2.1752		3.3535	3.3504	2.2193	2.4703	2.4718	1.7664	3.8093	3.8083	3.7359	3.0608	3.0690
H8	3.3070	1.0972	3.4783	2.1637	3.9639	2.1922	3.3535		4.3043	2.4703	4.8888	2.3113	4.1936	1.7650	3.8056	2.5082	4.4486	2.9043
H9	3.3007	3.4754	1.0970	2.1667	2.1908	3.9576	3.3504	4.3043		2.4718	2.3113	4.8825	4.1907	3.7958	1.7645	2.5069	2.9061	4.4443
H10	2.6808	2.1712	2.1752	1.0989	2.8608	2.8587	2.2193	2.4703	2.4718		3.3535	3.3504	3.7359	3.0608	3.0690	1.7664	3.8093	3.8083
H11	2.1637	3.9639	2.1922	3.3070	1.0972	3.4783	2.4703	4.8888	2.3113	3.3535		4.3043	2.5082	4.4486	2.9043	4.1936	1.7650	3.8056
H12	2.1667	2.1908	3.9576	3.3007	3.4754	1.0970	2.4718	2.3113	4.8825	3.3504	4.3043		2.5069	2.9061	4.4443	4.1907	3.7958	1.7645
H13	1.0978	3.5088	3.5052	3.7896	2.1654	2.1685	1.7664	4.1936	4.1907	3.7359	2.5082	2.5069		4.1534	4.1483	4.8830	2.4393	2.4508
H14	3.2965	1.0978	2.8009	2.1489	3.3866	2.1899	3.8093	1.7650	3.7958	3.0608	4.4486	2.9061	4.1534		2.6325	2.4393	3.5023	2.3042
H15	3.2915	2.8074	1.0985	2.1603	2.1891	3.3812	3.8083	3.8056	1.7645	3.0690	2.9043	4.4443	4.1483	2.6325		2.4508	2.3042	3.4946
H16	3.7896	2.1654	2.1685	1.0978	3.5088	3.5052	3.7359	2.5082	2.5069	1.7664	4.1936	4.1907	4.8830	2.4393	2.4508		4.1534	4.1483
H17	2.1489	3.3866	2.1899	3.2965	1.0978	2.8009	3.0608	4.4486	2.9061	3.8093	1.7650	3.7958	2.4393	3.5023	2.3042	4.1534		2.6325
H18	2.1603	2.1891	3.3812	3.2915	2.8074	1.0985	3.0690	2.9043	4.4443	3.8083	3.8056	1.7645	2.4508	2.3042	3.4946	4.1483	2.6325

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	59.564	C1	C5	H11	109.532
C1	C5	H17	108.347	C1	C6	C3	59.560
C1	C6	H12	109.355	C1	C6	H18	108.773
C2	C4	C3	110.718	C2	C4	H10	110.017
C2	C4	H16	109.626	C2	C5	H11	150.342
C2	C5	H17	102.610	C3	C4	H10	109.908
C3	C4	H16	109.451	C3	C6	H12	150.399
C3	C6	H18	102.635	C4	C2	C5	59.564
C4	C2	H8	109.532	C4	C2	H14	108.347
C4	C3	C6	59.560	C4	C3	H9	109.355
C4	C3	H15	108.773	C5	C1	C6	110.718
C5	C1	H7	110.017	C5	C1	H13	109.626
C5	C2	H8	150.342	C5	C2	H14	102.610
C6	C1	H7	109.908	C6	C1	H13	109.451
C6	C3	H9	150.399	C6	C3	H15	102.635
H7	C1	H13	107.046	H8	C2	H14	107.047
H9	C3	H15	106.966	H10	C4	H16	107.046
H11	C5	H17	107.047	H12	C6	H18	106.966

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.439
2	C	-0.417
3	C	-0.417
4	C	-0.439
5	C	-0.417
6	C	-0.417
7	H	0.212
8	H	0.213
9	H	0.213
10	H	0.212
11	H	0.213
12	H	0.213
13	H	0.212
14	H	0.212
15	H	0.212
16	H	0.212
17	H	0.212
18	H	0.212

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	0.020	0.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.711	0.001	0.000
y	0.001	-39.928	0.000
z	0.000	0.000	-39.363

Traceless
	x	y	z
x	-0.066	0.001	0.000
y	0.001	-0.391	0.000
z	0.000	0.000	0.457

Polar
3z²-r²	0.913
x²-y²	0.217
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	8.825	0.000	0.000
y	0.000	8.754	0.000
z	0.000	0.000	7.822

<r²> (average value of r²) Å²

<r²>	164.868
(<r²>)^1/2	12.840

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: HSEh1PBE/3-21G

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: HSEh1PBE/3-21G

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)