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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.892410
Energy at 298.15K	-235.906981
HF Energy	-235.892410
Nuclear repulsion energy	256.623375

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3096	2962	0.00
2	A_1g	3030	2898	0.00
3	A_1g	1512	1447	0.00
4	A_1g	1187	1136	0.00
5	A_1g	816	781	0.00
6	A_1g	380	363	0.00
7	A_1u	1379	1319	0.00
8	A_1u	1146	1096	0.00
9	A_1u	1119	1071	0.00
10	A_2g	1359	1300	0.00
11	A_2g	1078	1032	0.00
12	A_2u	3098	2964	112.91
13	A_2u	3040	2908	102.62
14	A_2u	1497	1432	15.73
15	A_2u	1049	1003	2.39
16	A_2u	522	500	0.70
17	E_g	3093	2959	0.00
17	E_g	3093	2959	0.00
18	E_g	3036	2905	0.00
18	E_g	3036	2905	0.00
19	E_g	1485	1421	0.00
19	E_g	1485	1421	0.00
20	E_g	1387	1327	0.00
20	E_g	1387	1327	0.00
21	E_g	1305	1249	0.00
21	E_g	1305	1249	0.00
22	E_g	1054	1008	0.00
22	E_g	1054	1008	0.00
23	E_g	794	759	0.00
23	E_g	794	759	0.00
24	E_g	433	414	0.00
24	E_g	433	414	0.00
25	E_u	3092	2958	115.31
25	E_u	3092	2958	115.31
26	E_u	3030	2898	26.95
26	E_u	3030	2898	26.95
27	E_u	1492	1427	6.90
27	E_u	1492	1427	6.90
28	E_u	1396	1336	0.00
28	E_u	1396	1336	0.00
29	E_u	1291	1235	1.62
29	E_u	1291	1235	1.62
30	E_u	918	879	1.63
30	E_u	918	879	1.63
31	E_u	880	842	2.49
31	E_u	880	842	2.49
32	E_u	227	217	0.00
32	E_u	227	217	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37567.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 35936.9 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.14475	0.14475	0.08262

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.458	0.226
C2	-1.262	0.729	0.226
C3	1.262	0.729	0.226
C4	0.000	1.458	-0.226
C5	-1.262	-0.729	-0.226
C6	1.262	-0.729	-0.226
H7	0.000	-1.527	1.319
H8	-1.323	0.764	1.319
H9	1.323	0.764	1.319
H10	0.000	1.527	-1.319
H11	-1.323	-0.764	-1.319
H12	1.323	-0.764	-1.319
H13	0.000	-2.485	-0.146
H14	-2.152	1.242	-0.146
H15	2.152	1.242	-0.146
H16	0.000	2.485	0.146
H17	-2.152	-1.242	0.146
H18	2.152	-1.242	0.146

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5248	2.5248	2.9502	1.5262	1.5262	1.0949	2.8069	2.8069	3.3612	2.1489	2.1489	1.0926	3.4728	3.4728	3.9435	2.1643	2.1643
C2	2.5248		2.5248	1.5262	1.5262	2.9502	2.8069	1.0949	2.8069	2.1489	2.1489	3.3612	3.4728	1.0926	3.4728	2.1643	2.1643	3.9435
C3	2.5248	2.5248		1.5262	2.9502	1.5262	2.8069	2.8069	1.0949	2.1489	3.3612	2.1489	3.4728	3.4728	1.0926	2.1643	3.9435	2.1643
C4	2.9502	1.5262	1.5262		2.5248	2.5248	3.3612	2.1489	2.1489	1.0949	2.8069	2.8069	3.9435	2.1643	2.1643	1.0926	3.4728	3.4728
C5	1.5262	1.5262	2.9502	2.5248		2.5248	2.1489	2.1489	3.3612	2.8069	1.0949	2.8069	2.1643	2.1643	3.9435	3.4728	1.0926	3.4728
C6	1.5262	2.9502	1.5262	2.5248	2.5248		2.1489	3.3612	2.1489	2.8069	2.8069	1.0949	2.1643	3.9435	2.1643	3.4728	3.4728	1.0926
H7	1.0949	2.8069	2.8069	3.3612	2.1489	2.1489		2.6457	2.6457	4.0360	3.0479	3.0479	1.7498	3.8012	3.8012	4.1804	2.4674	2.4674
H8	2.8069	1.0949	2.8069	2.1489	2.1489	3.3612	2.6457		2.6457	3.0479	3.0479	4.0360	3.8012	1.7498	3.8012	2.4674	2.4674	4.1804
H9	2.8069	2.8069	1.0949	2.1489	3.3612	2.1489	2.6457	2.6457		3.0479	4.0360	3.0479	3.8012	3.8012	1.7498	2.4674	4.1804	2.4674
H10	3.3612	2.1489	2.1489	1.0949	2.8069	2.8069	4.0360	3.0479	3.0479		2.6457	2.6457	4.1804	2.4674	2.4674	1.7498	3.8012	3.8012
H11	2.1489	2.1489	3.3612	2.8069	1.0949	2.8069	3.0479	3.0479	4.0360	2.6457		2.6457	2.4674	2.4674	4.1804	3.8012	1.7498	3.8012
H12	2.1489	3.3612	2.1489	2.8069	2.8069	1.0949	3.0479	4.0360	3.0479	2.6457	2.6457		2.4674	4.1804	2.4674	3.8012	3.8012	1.7498
H13	1.0926	3.4728	3.4728	3.9435	2.1643	2.1643	1.7498	3.8012	3.8012	4.1804	2.4674	2.4674		4.3041	4.3041	4.9785	2.5021	2.5021
H14	3.4728	1.0926	3.4728	2.1643	2.1643	3.9435	3.8012	1.7498	3.8012	2.4674	2.4674	4.1804	4.3041		4.3041	2.5021	2.5021	4.9785
H15	3.4728	3.4728	1.0926	2.1643	3.9435	2.1643	3.8012	3.8012	1.7498	2.4674	4.1804	2.4674	4.3041	4.3041		2.5021	4.9785	2.5021
H16	3.9435	2.1643	2.1643	1.0926	3.4728	3.4728	4.1804	2.4674	2.4674	1.7498	3.8012	3.8012	4.9785	2.5021	2.5021		4.3041	4.3041
H17	2.1643	2.1643	3.9435	3.4728	1.0926	3.4728	2.4674	2.4674	4.1804	3.8012	1.7498	3.8012	2.5021	2.5021	4.9785	4.3041		4.3041
H18	2.1643	3.9435	2.1643	3.4728	3.4728	1.0926	2.4674	4.1804	2.4674	3.8012	3.8012	1.7498	2.5021	4.9785	2.5021	4.3041	4.3041

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.616	C1	C5	H11	109.029
C1	C5	H17	110.378	C1	C6	C3	111.616
C1	C6	H12	109.029	C1	C6	H18	110.378
C2	C4	C3	111.616	C2	C4	H10	109.029
C2	C4	H16	110.378	C2	C5	H11	109.029
C2	C5	H17	110.378	C3	C4	H10	109.029
C3	C4	H16	110.378	C3	C6	H12	109.029
C3	C6	H18	110.378	C4	C2	C5	111.616
C4	C2	H8	109.029	C4	C2	H14	110.378
C4	C3	C6	111.616	C4	C3	H9	109.029
C4	C3	H15	110.378	C5	C1	C6	111.616
C5	C1	H7	109.029	C5	C1	H13	110.378
C5	C2	H8	109.029	C5	C2	H14	110.378
C6	C1	H7	109.029	C6	C1	H13	110.378
C6	C3	H9	109.029	C6	C3	H15	110.378
H7	C1	H13	106.247	H8	C2	H14	106.247
H9	C3	H15	106.247	H10	C4	H16	106.247
H11	C5	H17	106.247	H12	C6	H18	106.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.498
2	C	-0.498
3	C	-0.498
4	C	-0.498
5	C	-0.498
6	C	-0.498
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186
11	H	0.186
12	H	0.186
13	H	0.312
14	H	0.312
15	H	0.312
16	H	0.312
17	H	0.312
18	H	0.312

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	-40.238	0.000	0.000
y	0.000	-40.238	0.000
z	0.000	0.000	-39.628

Traceless
	x	y	z
x	-0.305	0.000	0.000
y	0.000	-0.305	0.000
z	0.000	0.000	0.610

Polar
3z²-r²	1.219
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	10.899	0.000	0.000
y	0.000	10.897	0.003
z	0.000	0.003	9.517

<r²> (average value of r²) Å²

<r²>	164.738
(<r²>)^1/2	12.835

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.882660
Energy at 298.15K	-235.897026
HF Energy	-235.882660
Nuclear repulsion energy	256.845383

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	2976	100.64
2	A	3102	2968	0.00
3	A	3082	2949	18.55
4	A	3056	2923	0.00
5	A	3051	2918	67.09
6	A	3044	2912	0.00
7	A	1525	1459	0.00
8	A	1513	1447	12.16
9	A	1490	1425	0.00
10	A	1396	1335	0.00
11	A	1371	1312	0.01
12	A	1353	1294	0.31
13	A	1312	1255	0.00
14	A	1282	1227	0.00
15	A	1269	1214	0.36
16	A	1070	1024	0.43
17	A	1047	1002	0.00
18	A	950	909	0.00
19	A	917	878	0.00
20	A	819	783	0.00
21	A	782	748	1.96
22	A	476	455	0.00
23	A	435	416	0.28
24	A	281	269	0.00
25	A	110	105	0.03
26	B	3106	2971	81.45
27	B	3097	2962	62.18
28	B	3086	2952	33.52
29	B	3058	2925	69.59
30	B	3044	2912	12.45
31	B	3036	2904	23.05
32	B	1506	1441	5.65
33	B	1503	1438	5.80
34	B	1491	1427	1.01
35	B	1393	1333	0.03
36	B	1392	1332	0.23
37	B	1385	1325	0.32
38	B	1321	1264	1.80
39	B	1190	1138	1.52
40	B	1161	1110	0.43
41	B	1128	1080	0.00
42	B	1122	1073	0.01
43	B	1031	986	1.26
44	B	888	849	2.20
45	B	878	839	1.31
46	B	765	732	1.35
47	B	568	543	0.42
48	B	240	230	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37615.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 35983.4 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.14777	0.13996	0.08550

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	0.004	0.425
C2	-0.774	-1.264	-0.207
C3	-0.774	1.259	-0.213
C4	-1.357	-0.004	0.425
C5	0.774	1.264	-0.207
C6	0.774	-1.259	-0.213
H7	1.156	-0.001	1.499
H8	-1.150	-2.144	0.316
H9	-1.157	2.138	0.308
H10	-1.156	0.001	1.499
H11	1.150	2.144	0.316
H12	1.157	-2.138	0.308
H13	2.442	0.003	0.316
H14	-1.145	-1.335	-1.231
H15	-1.137	1.332	-1.240
H16	-2.442	-0.003	0.316
H17	1.145	1.335	-1.231
H18	1.137	-1.332	-1.240

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5593	2.5542	2.7137	1.5255	1.5307	1.0926	3.3029	3.2989	2.7330	2.1526	2.1544	1.0910	3.2863	3.2798	3.8008	2.1356	2.1469
C2	2.5593		2.5236	1.5255	2.9647	1.5484	2.8696	1.0905	3.4618	2.1584	3.9485	2.1810	3.4964	1.0916	2.8179	2.1560	3.3897	2.1736
C3	2.5542	2.5236		1.5307	1.5484	2.9568	2.8716	3.4647	1.0903	2.1588	2.1825	3.9421	3.4936	2.8121	1.0924	2.1576	2.1745	3.3803
C4	2.7137	1.5255	1.5307		2.5593	2.5542	2.7330	2.1526	2.1544	1.0926	3.3029	3.2989	3.8008	2.1356	2.1469	1.0910	3.2863	3.2798
C5	1.5255	2.9647	1.5484	2.5593		2.5236	2.1584	3.9485	2.1810	2.8696	1.0905	3.4618	2.1560	3.3897	2.1736	3.4964	1.0916	2.8179
C6	1.5307	1.5484	2.9568	2.5542	2.5236		2.1588	2.1825	3.9421	2.8716	3.4647	1.0903	2.1576	2.1745	3.3803	3.4936	2.8121	1.0924
H7	1.0926	2.8696	2.8716	2.7330	2.1584	2.1588		3.3630	3.3678	2.3126	2.4496	2.4463	1.7475	3.8124	3.8134	3.7881	3.0401	3.0461
H8	3.3029	1.0905	3.4647	2.1526	3.9485	2.1825	3.3630		4.2817	2.4496	4.8656	2.3063	4.1846	1.7462	3.8089	2.5013	4.4460	2.8828
H9	3.2989	3.4618	1.0903	2.1544	2.1810	3.9421	3.3678	4.2817		2.4463	2.3063	4.8611	4.1846	3.7989	1.7456	2.4969	2.8833	4.4384
H10	2.7330	2.1584	2.1588	1.0926	2.8696	2.8716	2.3126	2.4496	2.4463		3.3630	3.3678	3.7881	3.0401	3.0461	1.7475	3.8124	3.8134
H11	2.1526	3.9485	2.1825	3.3029	1.0905	3.4647	2.4496	4.8656	2.3063	3.3630		4.2817	2.5013	4.4460	2.8828	4.1846	1.7462	3.8089
H12	2.1544	2.1810	3.9421	3.2989	3.4618	1.0903	2.4463	2.3063	4.8611	3.3678	4.2817		2.4969	2.8833	4.4384	4.1846	3.7989	1.7456
H13	1.0910	3.4964	3.4936	3.8008	2.1560	2.1576	1.7475	4.1846	4.1846	3.7881	2.5013	2.4969		4.1300	4.1234	4.8847	2.4193	2.4309
H14	3.2863	1.0916	2.8121	2.1356	3.3897	2.1745	3.8124	1.7462	3.7989	3.0401	4.4460	2.8833	4.1300		2.6675	2.4193	3.5183	2.2823
H15	3.2798	2.8179	1.0924	2.1469	2.1736	3.3803	3.8134	3.8089	1.7456	3.0461	2.8828	4.4384	4.1234	2.6675		2.4309	2.2823	3.5029
H16	3.8008	2.1560	2.1576	1.0910	3.4964	3.4936	3.7881	2.5013	2.4969	1.7475	4.1846	4.1846	4.8847	2.4193	2.4309		4.1300	4.1234
H17	2.1356	3.3897	2.1745	3.2863	1.0916	2.8121	3.0401	4.4460	2.8833	3.8124	1.7462	3.7989	2.4193	3.5183	2.2823	4.1300		2.6675
H18	2.1469	2.1736	3.3803	3.2798	2.8179	1.0924	3.0461	2.8828	4.4384	3.8134	3.8089	1.7456	2.4309	2.2823	3.5029	4.1234	2.6675

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	59.679	C1	C5	H11	109.624
C1	C5	H17	108.236	C1	C6	C3	59.739
C1	C6	H12	109.419	C1	C6	H18	108.707
C2	C4	C3	111.325	C2	C4	H10	109.960
C2	C4	H16	109.863	C2	C5	H11	150.213
C2	C5	H17	103.481	C3	C4	H10	109.623
C3	C4	H16	109.629	C3	C6	H12	150.448
C3	C6	H18	103.338	C4	C2	C5	59.679
C4	C2	H8	109.624	C4	C2	H14	108.236
C4	C3	C6	59.739	C4	C3	H9	109.419
C4	C3	H15	108.707	C5	C1	C6	111.325
C5	C1	H7	109.960	C5	C1	H13	109.863
C5	C2	H8	150.213	C5	C2	H14	103.481
C6	C1	H7	109.623	C6	C1	H13	109.629
C6	C3	H9	150.448	C6	C3	H15	103.338
H7	C1	H13	106.314	H8	C2	H14	106.306
H9	C3	H15	106.213	H10	C4	H16	106.314
H11	C5	H17	106.306	H12	C6	H18	106.213

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.431
2	C	-0.557
3	C	-0.431
4	C	-0.431
5	C	-0.557
6	C	-0.431
7	H	0.151
8	H	0.252
9	H	0.306
10	H	0.151
11	H	0.252
12	H	0.306
13	H	0.306
14	H	0.252
15	H	0.152
16	H	0.306
17	H	0.252
18	H	0.152

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	-40.068	0.000	0.000
y	0.000	-40.396	0.000
z	0.000	0.000	-39.543

Traceless
	x	y	z
x	-0.099	0.000	0.000
y	0.000	-0.591	0.000
z	0.000	0.000	0.689

Polar
3z²-r²	1.379
x²-y²	0.328
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	10.777	0.000	0.000
y	0.000	10.867	0.000
z	0.000	0.000	9.444

<r²> (average value of r²) Å²

<r²>	163.266
(<r²>)^1/2	12.778

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: wB97X-D/aug-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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)