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 HF/Def2TZVPP

	hartrees
Energy at 0K	-234.292654
Energy at 298.15K	-234.307571
HF Energy	-234.292654
Nuclear repulsion energy	256.718165

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3187	2889	0.00
2	A_1g	3135	2842	0.00
3	A_1g	1636	1483	0.00
4	A_1g	1288	1168	0.00
5	A_1g	847	768	0.00
6	A_1g	403	365	0.00
7	A_1u	1500	1360	0.00
8	A_1u	1225	1110	0.00
9	A_1u	1169	1060	0.00
10	A_2g	1466	1328	0.00
11	A_2g	1149	1042	0.00
12	A_2u	3192	2894	216.35
13	A_2u	3140	2846	74.52
14	A_2u	1616	1465	11.05
15	A_2u	1129	1024	2.41
16	A_2u	561	508	0.54
17	E_g	3180	2883	0.00
17	E_g	3180	2883	0.00
18	E_g	3138	2844	0.00
18	E_g	3138	2844	0.00
19	E_g	1606	1455	0.00
19	E_g	1606	1455	0.00
20	E_g	1509	1368	0.00
20	E_g	1509	1368	0.00
21	E_g	1395	1265	0.00
21	E_g	1395	1265	0.00
22	E_g	1100	997	0.00
22	E_g	1100	997	0.00
23	E_g	857	777	0.00
23	E_g	857	777	0.00
24	E_g	460	417	0.00
24	E_g	460	417	0.00
25	E_u	3180	2882	173.18
25	E_u	3180	2882	173.18
26	E_u	3132	2839	22.51
26	E_u	3132	2839	22.51
27	E_u	1615	1464	3.31
27	E_u	1615	1464	3.31
28	E_u	1507	1366	0.44
28	E_u	1507	1366	0.44
29	E_u	1387	1257	2.14
29	E_u	1387	1257	2.14
30	E_u	990	897	1.37
30	E_u	990	897	1.37
31	E_u	917	831	1.17
31	E_u	917	831	1.17
32	E_u	247	224	0.00
32	E_u	247	224	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39540.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35839.3 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 HF/Def2TZVPP

A	B	C
0.14464	0.14464	0.08242

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.459	0.225
C2	-1.264	0.730	0.225
C3	1.264	0.730	0.225
C4	0.000	1.459	-0.225
C5	-1.264	-0.730	-0.225
C6	1.264	-0.730	-0.225
H7	0.000	-1.531	1.310
H8	-1.326	0.766	1.310
H9	1.326	0.766	1.310
H10	0.000	1.531	-1.310
H11	-1.326	-0.766	-1.310
H12	1.326	-0.766	-1.310
H13	0.000	-2.480	-0.145
H14	-2.148	1.240	-0.145
H15	2.148	1.240	-0.145
H16	0.000	2.480	0.145
H17	-2.148	-1.240	0.145
H18	2.148	-1.240	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		2.5279	2.5279	2.9535	1.5275	1.5275	1.0871	2.8084	2.8084	3.3620	2.1442	2.1442	1.0854	3.4692	3.4692	3.9401	2.1602	2.1602
C2	2.5279		2.5279	1.5275	1.5275	2.9535	2.8084	1.0871	2.8084	2.1442	2.1442	3.3620	3.4692	1.0854	3.4692	2.1602	2.1602	3.9401
C3	2.5279	2.5279		1.5275	2.9535	1.5275	2.8084	2.8084	1.0871	2.1442	3.3620	2.1442	3.4692	3.4692	1.0854	2.1602	3.9401	2.1602
C4	2.9535	1.5275	1.5275		2.5279	2.5279	3.3620	2.1442	2.1442	1.0871	2.8084	2.8084	3.9401	2.1602	2.1602	1.0854	3.4692	3.4692
C5	1.5275	1.5275	2.9535	2.5279		2.5279	2.1442	2.1442	3.3620	2.8084	1.0871	2.8084	2.1602	2.1602	3.9401	3.4692	1.0854	3.4692
C6	1.5275	2.9535	1.5275	2.5279	2.5279		2.1442	3.3620	2.1442	2.8084	2.8084	1.0871	2.1602	3.9401	2.1602	3.4692	3.4692	1.0854
H7	1.0871	2.8084	2.8084	3.3620	2.1442	2.1442		2.6525	2.6525	4.0306	3.0348	3.0348	1.7366	3.7959	3.7959	4.1770	2.4606	2.4606
H8	2.8084	1.0871	2.8084	2.1442	2.1442	3.3620	2.6525		2.6525	3.0348	3.0348	4.0306	3.7959	1.7366	3.7959	2.4606	2.4606	4.1770
H9	2.8084	2.8084	1.0871	2.1442	3.3620	2.1442	2.6525	2.6525		3.0348	4.0306	3.0348	3.7959	3.7959	1.7366	2.4606	4.1770	2.4606
H10	3.3620	2.1442	2.1442	1.0871	2.8084	2.8084	4.0306	3.0348	3.0348		2.6525	2.6525	4.1770	2.4606	2.4606	1.7366	3.7959	3.7959
H11	2.1442	2.1442	3.3620	2.8084	1.0871	2.8084	3.0348	3.0348	4.0306	2.6525		2.6525	2.4606	2.4606	4.1770	3.7959	1.7366	3.7959
H12	2.1442	3.3620	2.1442	2.8084	2.8084	1.0871	3.0348	4.0306	3.0348	2.6525	2.6525		2.4606	4.1770	2.4606	3.7959	3.7959	1.7366
H13	1.0854	3.4692	3.4692	3.9401	2.1602	2.1602	1.7366	3.7959	3.7959	4.1770	2.4606	2.4606		4.2951	4.2951	4.9680	2.4966	2.4966
H14	3.4692	1.0854	3.4692	2.1602	2.1602	3.9401	3.7959	1.7366	3.7959	2.4606	2.4606	4.1770	4.2951		4.2951	2.4966	2.4966	4.9680
H15	3.4692	3.4692	1.0854	2.1602	3.9401	2.1602	3.7959	3.7959	1.7366	2.4606	4.1770	2.4606	4.2951	4.2951		2.4966	4.9680	2.4966
H16	3.9401	2.1602	2.1602	1.0854	3.4692	3.4692	4.1770	2.4606	2.4606	1.7366	3.7959	3.7959	4.9680	2.4966	2.4966		4.2951	4.2951
H17	2.1602	2.1602	3.9401	3.4692	1.0854	3.4692	2.4606	2.4606	4.1770	3.7959	1.7366	3.7959	2.4966	2.4966	4.9680	4.2951		4.2951
H18	2.1602	3.9401	2.1602	3.4692	3.4692	1.0854	2.4606	4.1770	2.4606	3.7959	3.7959	1.7366	2.4966	4.9680	2.4966	4.2951	4.2951

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.677	C1	C5	H11	109.030
C1	C5	H17	110.393	C1	C6	C3	111.677
C1	C6	H12	109.030	C1	C6	H18	110.393
C2	C4	C3	111.677	C2	C4	H10	109.030
C2	C4	H16	110.393	C2	C5	H11	109.030
C2	C5	H17	110.393	C3	C4	H10	109.030
C3	C4	H16	110.393	C3	C6	H12	109.030
C3	C6	H18	110.393	C4	C2	C5	111.677
C4	C2	H8	109.030	C4	C2	H14	110.393
C4	C3	C6	111.677	C4	C3	H9	109.030
C4	C3	H15	110.393	C5	C1	C6	111.677
C5	C1	H7	109.030	C5	C1	H13	110.393
C5	C2	H8	109.030	C5	C2	H14	110.393
C6	C1	H7	109.030	C6	C1	H13	110.393
C6	C3	H9	109.030	C6	C3	H15	110.393
H7	C1	H13	106.145	H8	C2	H14	106.145
H9	C3	H15	106.145	H10	C4	H16	106.145
H11	C5	H17	106.145	H12	C6	H18	106.145

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.080
2	C	-0.080
3	C	-0.080
4	C	-0.080
5	C	-0.080
6	C	-0.080
7	H	0.030
8	H	0.030
9	H	0.030
10	H	0.030
11	H	0.030
12	H	0.030
13	H	0.049
14	H	0.049
15	H	0.049
16	H	0.049
17	H	0.049
18	H	0.049

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	-40.717	0.000	0.000
y	0.000	-40.717	0.000
z	0.000	0.000	-39.905

Traceless
	x	y	z
x	-0.406	0.000	0.000
y	0.000	-0.406	0.000
z	0.000	0.000	0.812

Polar
3z²-r²	1.623
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	10.131	0.000	0.000
y	0.000	10.131	0.000
z	0.000	0.000	8.867

<r²> (average value of r²) Å²

<r²>	165.091
(<r²>)^1/2	12.849

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.280044
Energy at 298.15K
HF Energy	-234.280044
Nuclear repulsion energy	256.222266

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	2913	194.33
2	A	3194	2895	6.50
3	A	3174	2877	0.05
4	A	3168	2871	2.11
5	A	3160	2864	52.33
6	A	3147	2852	0.05
7	A	1646	1492	0.09
8	A	1629	1476	7.37
9	A	1605	1454	0.00
10	A	1508	1367	0.00
11	A	1487	1347	0.38
12	A	1461	1325	0.00
13	A	1403	1272	0.18
14	A	1375	1247	0.00
15	A	1360	1232	0.00
16	A	1130	1024	0.09
17	A	1097	994	0.00
18	A	1034	937	0.05
19	A	957	867	0.00
20	A	843	764	0.10
21	A	832	754	1.98
22	A	494	448	0.00
23	A	471	427	0.25
24	A	313	284	0.01
25	A	109i	99i	0.00
26	B	3202	2902	92.45
27	B	3188	2890	79.74
28	B	3178	2881	104.64
29	B	3168	2871	86.81
30	B	3148	2853	1.01
31	B	3143	2849	27.23
32	B	1628	1476	3.10
33	B	1619	1468	2.72
34	B	1608	1458	0.03
35	B	1510	1369	1.34
36	B	1500	1359	1.75
37	B	1491	1351	1.01
38	B	1414	1281	1.28
39	B	1268	1150	1.72
40	B	1268	1150	0.25
41	B	1200	1088	0.00
42	B	1180	1070	0.01
43	B	1093	991	1.00
44	B	919	833	1.30
45	B	914	828	1.17
46	B	830	752	0.52
47	B	601	544	0.32
48	B	225	204	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39442.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35750.2 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 HF/Def2TZVPP

A	B	C
0.14505	0.14079	0.08380

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.363	0.004	0.420
C2	-0.774	-1.266	-0.205
C3	-0.774	1.262	-0.210
C4	-1.363	-0.004	0.420
C5	0.774	1.266	-0.205
C6	0.774	-1.262	-0.210
H7	1.177	0.005	1.489
H8	-1.146	-2.139	0.319
H9	-1.153	2.132	0.313
H10	-1.177	-0.005	1.489
H11	1.146	2.139	0.319
H12	1.153	-2.132	0.313
H13	2.441	0.006	0.302
H14	-1.141	-1.346	-1.222
H15	-1.133	1.344	-1.231
H16	-2.441	-0.006	0.302
H17	1.141	1.346	-1.222
H18	1.133	-1.344	-1.231

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5634	2.5581	2.7252	1.5259	1.5313	1.0853	3.3016	3.2963	2.7551	2.1482	2.1492	1.0846	3.2845	3.2784	3.8051	2.1317	2.1442
C2	2.5634		2.5279	1.5259	2.9687	1.5488	2.8793	1.0838	3.4582	2.1497	3.9448	2.1752	3.4944	1.0847	2.8280	2.1499	3.3951	2.1673
C3	2.5581	2.5279		1.5313	1.5488	2.9605	2.8761	3.4617	1.0836	2.1569	2.1771	3.9374	3.4894	2.8206	1.0854	2.1551	2.1683	3.3868
C4	2.7252	1.5259	1.5313		2.5634	2.5581	2.7551	2.1482	2.1492	1.0853	3.3016	3.2963	3.8051	2.1317	2.1442	1.0846	3.2845	3.2784
C5	1.5259	2.9687	1.5488	2.5634		2.5279	2.1497	3.9448	2.1752	2.8793	1.0838	3.4582	2.1499	3.3951	2.1673	3.4944	1.0847	2.8280
C6	1.5313	1.5488	2.9605	2.5581	2.5279		2.1569	2.1771	3.9374	2.8761	3.4617	1.0836	2.1551	2.1683	3.3868	3.4894	2.8206	1.0854
H7	1.0853	2.8793	2.8761	2.7551	2.1497	2.1569		3.3708	3.3666	2.3531	2.4342	2.4392	1.7343	3.8140	3.8114	3.8072	3.0248	3.0367
H8	3.3016	1.0838	3.4617	2.1482	3.9448	2.1771	3.3708		4.2712	2.4342	4.8542	2.2994	4.1796	1.7337	3.8129	2.4954	4.4444	2.8688
H9	3.2963	3.4582	1.0836	2.1492	2.1752	3.9374	3.3666	4.2712		2.4392	2.2994	4.8474	4.1755	3.8012	1.7335	2.4956	2.8702	4.4376
H10	2.7551	2.1497	2.1569	1.0853	2.8793	2.8761	2.3531	2.4342	2.4392		3.3708	3.3666	3.8072	3.0248	3.0367	1.7343	3.8140	3.8114
H11	2.1482	3.9448	2.1771	3.3016	1.0838	3.4617	2.4342	4.8542	2.2994	3.3708		4.2712	2.4954	4.4444	2.8688	4.1796	1.7337	3.8129
H12	2.1492	2.1752	3.9374	3.2963	3.4582	1.0836	2.4392	2.2994	4.8474	3.3666	4.2712		2.4956	2.8702	4.4376	4.1755	3.8012	1.7335
H13	1.0846	3.4944	3.4894	3.8051	2.1499	2.1551	1.7343	4.1796	4.1755	3.8072	2.4954	2.4956		4.1205	4.1123	4.8814	2.4096	2.4255
H14	3.2845	1.0847	2.8206	2.1317	3.3951	2.1683	3.8140	1.7337	3.8012	3.0248	4.4444	2.8702	4.1205		2.6898	2.4096	3.5287	2.2740
H15	3.2784	2.8280	1.0854	2.1442	2.1673	3.3868	3.8114	3.8129	1.7335	3.0367	2.8688	4.4376	4.1123	2.6898		2.4255	2.2740	3.5157
H16	3.8051	2.1499	2.1551	1.0846	3.4944	3.4894	3.8072	2.4954	2.4956	1.7343	4.1796	4.1755	4.8814	2.4096	2.4255		4.1205	4.1123
H17	2.1317	3.3951	2.1683	3.2845	1.0847	2.8206	3.0248	4.4444	2.8702	3.8140	1.7337	3.8012	2.4096	3.5287	2.2740	4.1205		2.6898
H18	2.1442	2.1673	3.3868	3.2784	2.8280	1.0854	3.0367	2.8688	4.4376	3.8114	3.8129	1.7335	2.4255	2.2740	3.5157	4.1123	2.6898

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	59.705	C1	C5	H11	109.638
C1	C5	H17	108.297	C1	C6	C3	59.765
C1	C6	H12	109.351	C1	C6	H18	108.853
C2	C4	C3	111.549	C2	C4	H10	109.674
C2	C4	H16	109.728	C2	C5	H11	150.025
C2	C5	H17	103.813	C3	C4	H10	109.861
C3	C4	H16	109.760	C3	C6	H12	150.144
C3	C6	H18	103.747	C4	C2	C5	59.705
C4	C2	H8	109.638	C4	C2	H14	108.297
C4	C3	C6	59.765	C4	C3	H9	109.351
C4	C3	H15	108.853	C5	C1	C6	111.549
C5	C1	H7	109.674	C5	C1	H13	109.728
C5	C2	H8	150.025	C5	C2	H14	103.813
C6	C1	H7	109.861	C6	C1	H13	109.760
C6	C3	H9	150.144	C6	C3	H15	103.747
H7	C1	H13	106.122	H8	C2	H14	106.162
H9	C3	H15	106.108	H10	C4	H16	106.122
H11	C5	H17	106.162	H12	C6	H18	106.108

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.061
2	C	-0.104
3	C	-0.103
4	C	-0.061
5	C	-0.104
6	C	-0.103
7	H	0.034
8	H	0.052
9	H	0.052
10	H	0.034
11	H	0.052
12	H	0.052
13	H	0.048
14	H	0.041
15	H	0.041
16	H	0.048
17	H	0.041
18	H	0.041

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	0.037	0.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.695	-0.037	0.000
y	-0.037	-40.747	0.000
z	0.000	0.000	-39.763

Traceless
	x	y	z
x	-0.440	-0.037	0.000
y	-0.037	-0.518	0.000
z	0.000	0.000	0.958

Polar
3z²-r²	1.916
x²-y²	0.052
xy	-0.037
xz	0.000
yz	0.000

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

	x	y	z
x	10.090	-0.024	0.000
y	-0.024	10.051	0.000
z	0.000	0.000	8.784

<r²> (average value of r²) Å²

<r²>	165.113
(<r²>)^1/2	12.850

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)