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/6-31G(2df,p)

	hartrees
Energy at 0K	-234.236727
Energy at 298.15K	-234.251629
Nuclear repulsion energy	256.267379

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3199	2897	0.00
2	A_1g	3149	2851	0.00
3	A_1g	1636	1482	0.00
4	A_1g	1287	1166	0.00
5	A_1g	848	768	0.00
6	A_1g	402	364	0.00
7	A_1u	1503	1361	0.00
8	A_1u	1223	1108	0.00
9	A_1u	1169	1058	0.00
10	A_2g	1461	1323	0.00
11	A_2g	1145	1037	0.00
12	A_2u	3207	2904	193.86
13	A_2u	3150	2852	70.40
14	A_2u	1616	1463	9.21
15	A_2u	1128	1021	1.80
16	A_2u	558	505	0.49
17	E_g	3195	2893	0.00
17	E_g	3195	2893	0.00
18	E_g	3148	2850	0.00
18	E_g	3148	2850	0.00
19	E_g	1605	1453	0.00
19	E_g	1605	1453	0.00
20	E_g	1511	1368	0.00
20	E_g	1511	1368	0.00
21	E_g	1394	1263	0.00
21	E_g	1394	1263	0.00
22	E_g	1098	995	0.00
22	E_g	1098	995	0.00
23	E_g	855	774	0.00
23	E_g	855	774	0.00
24	E_g	458	415	0.00
24	E_g	458	415	0.00
25	E_u	3193	2891	152.55
25	E_u	3193	2891	152.55
26	E_u	3144	2847	29.37
26	E_u	3144	2847	29.37
27	E_u	1615	1463	1.55
27	E_u	1615	1463	1.55
28	E_u	1506	1363	1.98
28	E_u	1506	1363	1.98
29	E_u	1386	1255	2.74
29	E_u	1386	1255	2.74
30	E_u	987	893	1.37
30	E_u	987	893	1.37
31	E_u	917	831	1.00
31	E_u	917	831	1.00
32	E_u	247	223	0.00
32	E_u	247	223	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39598.9 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 35856.8 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/6-31G(2df,p)

A	B	C
0.14413	0.14413	0.08217

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.461	0.229
C2	-1.266	0.731	0.229
C3	1.266	0.731	0.229
C4	0.000	1.461	-0.229
C5	-1.266	-0.731	-0.229
C6	1.266	-0.731	-0.229
H7	0.000	-1.531	1.316
H8	-1.326	0.765	1.316
H9	1.326	0.765	1.316
H10	0.000	1.531	-1.316
H11	-1.326	-0.765	-1.316
H12	1.326	-0.765	-1.316
H13	0.000	-2.481	-0.147
H14	-2.149	1.241	-0.147
H15	2.149	1.241	-0.147
H16	0.000	2.481	0.147
H17	-2.149	-1.241	0.147
H18	2.149	-1.241	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		2.5312	2.5312	2.9584	1.5313	1.5313	1.0898	2.8104	2.8104	3.3674	2.1514	2.1514	1.0870	3.4728	3.4728	3.9436	2.1618	2.1618
C2	2.5312		2.5312	1.5313	1.5313	2.9584	2.8104	1.0898	2.8104	2.1514	2.1514	3.3674	3.4728	1.0870	3.4728	2.1618	2.1618	3.9436
C3	2.5312	2.5312		1.5313	2.9584	1.5313	2.8104	2.8104	1.0898	2.1514	3.3674	2.1514	3.4728	3.4728	1.0870	2.1618	3.9436	2.1618
C4	2.9584	1.5313	1.5313		2.5312	2.5312	3.3674	2.1514	2.1514	1.0898	2.8104	2.8104	3.9436	2.1618	2.1618	1.0870	3.4728	3.4728
C5	1.5313	1.5313	2.9584	2.5312		2.5312	2.1514	2.1514	3.3674	2.8104	1.0898	2.8104	2.1618	2.1618	3.9436	3.4728	1.0870	3.4728
C6	1.5313	2.9584	1.5313	2.5312	2.5312		2.1514	3.3674	2.1514	2.8104	2.8104	1.0898	2.1618	3.9436	2.1618	3.4728	3.4728	1.0870
H7	1.0898	2.8104	2.8104	3.3674	2.1514	2.1514		2.6511	2.6511	4.0375	3.0452	3.0452	1.7451	3.7999	3.7999	4.1789	2.4635	2.4635
H8	2.8104	1.0898	2.8104	2.1514	2.1514	3.3674	2.6511		2.6511	3.0452	3.0452	4.0375	3.7999	1.7451	3.7999	2.4635	2.4635	4.1789
H9	2.8104	2.8104	1.0898	2.1514	3.3674	2.1514	2.6511	2.6511		3.0452	4.0375	3.0452	3.7999	3.7999	1.7451	2.4635	4.1789	2.4635
H10	3.3674	2.1514	2.1514	1.0898	2.8104	2.8104	4.0375	3.0452	3.0452		2.6511	2.6511	4.1789	2.4635	2.4635	1.7451	3.7999	3.7999
H11	2.1514	2.1514	3.3674	2.8104	1.0898	2.8104	3.0452	3.0452	4.0375	2.6511		2.6511	2.4635	2.4635	4.1789	3.7999	1.7451	3.7999
H12	2.1514	3.3674	2.1514	2.8104	2.8104	1.0898	3.0452	4.0375	3.0452	2.6511	2.6511		2.4635	4.1789	2.4635	3.7999	3.7999	1.7451
H13	1.0870	3.4728	3.4728	3.9436	2.1618	2.1618	1.7451	3.7999	3.7999	4.1789	2.4635	2.4635		4.2978	4.2978	4.9714	2.4987	2.4987
H14	3.4728	1.0870	3.4728	2.1618	2.1618	3.9436	3.7999	1.7451	3.7999	2.4635	2.4635	4.1789	4.2978		4.2978	2.4987	2.4987	4.9714
H15	3.4728	3.4728	1.0870	2.1618	3.9436	2.1618	3.7999	3.7999	1.7451	2.4635	4.1789	2.4635	4.2978	4.2978		2.4987	4.9714	2.4987
H16	3.9436	2.1618	2.1618	1.0870	3.4728	3.4728	4.1789	2.4635	2.4635	1.7451	3.7999	3.7999	4.9714	2.4987	2.4987		4.2978	4.2978
H17	2.1618	2.1618	3.9436	3.4728	1.0870	3.4728	2.4635	2.4635	4.1789	3.7999	1.7451	3.7999	2.4987	2.4987	4.9714	4.2978		4.2978
H18	2.1618	3.9436	2.1618	3.4728	3.4728	1.0870	2.4635	4.1789	2.4635	3.7999	3.7999	1.7451	2.4987	4.9714	2.4987	4.2978	4.2978

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.477	C1	C5	H11	109.175
C1	C5	H17	110.148	C1	C6	C3	111.477
C1	C6	H12	109.175	C1	C6	H18	110.148
C2	C4	C3	111.478	C2	C4	H10	109.175
C2	C4	H16	110.148	C2	C5	H11	109.175
C2	C5	H17	110.148	C3	C4	H10	109.175
C3	C4	H16	110.148	C3	C6	H12	109.175
C3	C6	H18	110.148	C4	C2	C5	111.477
C4	C2	H8	109.175	C4	C2	H14	110.148
C4	C3	C6	111.477	C4	C3	H9	109.175
C4	C3	H15	110.148	C5	C1	C6	111.478
C5	C1	H7	109.175	C5	C1	H13	110.148
C5	C2	H8	109.175	C5	C2	H14	110.148
C6	C1	H7	109.175	C6	C1	H13	110.148
C6	C3	H9	109.175	C6	C3	H15	110.148
H7	C1	H13	106.586	H8	C2	H14	106.586
H9	C3	H15	106.586	H10	C4	H16	106.586
H11	C5	H17	106.586	H12	C6	H18	106.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.233
3	C	-0.233
4	C	-0.233
5	C	-0.233
6	C	-0.233
7	H	0.114
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114
13	H	0.119
14	H	0.119
15	H	0.119
16	H	0.119
17	H	0.119
18	H	0.119

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	-40.366	0.000	0.000
y	0.000	-40.366	0.000
z	0.000	0.000	-39.554

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	1.624
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	9.269	0.000	0.000
y	0.000	9.269	0.000
z	0.000	0.000	8.208

<r²> (average value of r²) Å²

<r²>	165.335
(<r²>)^1/2	12.858

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-234.225810
Energy at 298.15K	-234.240445
Nuclear repulsion energy	256.419659

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	2918	166.78
2	A	3208	2905	0.00
3	A	3186	2885	11.67
4	A	3173	2873	0.00
5	A	3163	2864	57.77
6	A	3157	2859	0.00
7	A	1645	1490	0.00
8	A	1626	1473	6.29
9	A	1608	1456	0.00
10	A	1512	1370	0.00
11	A	1485	1345	0.01
12	A	1454	1317	0.38
13	A	1396	1264	0.00
14	A	1374	1244	0.00
15	A	1360	1232	0.32
16	A	1124	1018	0.19
17	A	1095	991	0.00
18	A	1012	917	0.00
19	A	971	879	0.01
20	A	851	770	0.00
21	A	836	757	1.63
22	A	497	450	0.00
23	A	453	410	0.25
24	A	290	263	0.00
25	A	121	110	0.02
26	B	3212	2909	90.88
27	B	3202	2899	88.10
28	B	3191	2890	69.22
29	B	3173	2873	81.69
30	B	3154	2856	10.64
31	B	3150	2853	22.57
32	B	1625	1472	1.19
33	B	1621	1468	0.80
34	B	1608	1456	0.02
35	B	1502	1360	2.43
36	B	1502	1360	2.92
37	B	1496	1355	0.46
38	B	1412	1279	1.49
39	B	1276	1155	2.21
40	B	1246	1129	0.01
41	B	1187	1075	0.07
42	B	1182	1070	0.00
43	B	1101	997	0.90
44	B	924	837	1.12
45	B	916	829	0.67
46	B	820	743	0.79
47	B	595	539	0.36
48	B	250	227	0.01

Unscaled Zero Point Vibrational Energy (zpe) 39583.4 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 35842.8 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/6-31G(2df,p)

A	B	C
0.14689	0.13949	0.08473

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.223	-0.663	0.380
C2	0.000	1.522	-0.000
C3	1.223	-0.663	-0.380
C4	1.223	0.663	0.380
C5	-0.000	-1.522	-0.000
C6	-1.223	0.663	-0.380
H7	-1.210	-0.455	1.448
H8	-0.252	2.174	0.832
H9	2.139	-1.215	-0.188
H10	1.210	0.455	1.448
H11	0.252	-2.174	0.832
H12	-2.139	1.215	-0.188
H13	-2.139	-1.214	0.189
H14	0.253	2.173	-0.833
H15	1.211	-0.455	-1.448
H16	2.139	1.214	0.189
H17	-0.253	-2.173	-0.833
H18	-1.211	0.455	-1.448

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5328	2.5619	2.7827	1.5421	1.5288	1.0882	3.0324	3.4543	2.8832	2.1596	2.1654	1.0862	3.4198	3.0515	3.8558	2.1663	2.1434
C2	2.5328		2.5326	1.5421	3.0436	1.5422	2.7336	1.0868	3.4784	2.1681	3.7967	2.1693	3.4786	1.0868	2.7333	2.1692	3.7959	2.1682
C3	2.5619	2.5326		1.5288	1.5422	2.7829	3.0510	3.4198	1.0862	2.1435	2.1665	3.8560	3.4545	3.0315	1.0882	2.1654	2.1597	2.8839
C4	2.7827	1.5421	1.5288		2.5328	2.5619	2.8832	2.1596	2.1654	1.0882	3.0324	3.4543	3.8558	2.1663	2.1434	1.0862	3.4198	3.0515
C5	1.5421	3.0436	1.5422	2.5328		2.5326	2.1681	3.7967	2.1693	2.7336	1.0868	3.4784	2.1692	3.7959	2.1682	3.4786	1.0868	2.7333
C6	1.5288	1.5422	2.7829	2.5619	2.5326		2.1435	2.1665	3.8560	3.0510	3.4198	1.0862	2.1654	2.1597	2.8839	3.4545	3.0315	1.0882
H7	1.0882	2.7336	3.0510	2.8832	2.1681	2.1435		2.8655	3.8044	2.5861	2.3397	2.5161	1.7394	3.7754	3.7753	3.9488	3.0118	3.0363
H8	3.0324	1.0868	3.4198	2.1596	3.7967	2.1665	2.8655		4.2712	2.3397	4.3772	2.3494	3.9313	1.7395	3.7751	2.6557	4.6548	3.0117
H9	3.4543	3.4784	1.0862	2.1654	2.1693	3.8560	3.8044	4.2712		2.5161	2.3494	4.9198	4.2948	3.9306	1.7394	2.4586	2.6563	3.9495
H10	2.8832	2.1681	2.1435	1.0882	2.7336	3.0510	2.5861	2.3397	2.5161		2.8655	3.8044	3.9488	3.0118	3.0363	1.7394	3.7754	3.7753
H11	2.1596	3.7967	2.1665	3.0324	1.0868	3.4198	2.3397	4.3772	2.3494	2.8655		4.2712	2.6557	4.6548	3.0117	3.9313	1.7395	3.7751
H12	2.1654	2.1693	3.8560	3.4543	3.4784	1.0862	2.5161	2.3494	4.9198	3.8044	4.2712		2.4586	2.6563	3.9495	4.2948	3.9306	1.7394
H13	1.0862	3.4786	3.4545	3.8558	2.1692	2.1654	1.7394	3.9313	4.2948	3.9488	2.6557	2.4586		4.2712	3.8054	4.9199	2.3495	2.5160
H14	3.4198	1.0868	3.0315	2.1663	3.7959	2.1597	3.7754	1.7395	3.9306	3.0118	4.6548	2.6563	4.2712		2.8642	2.3495	4.3754	2.3395
H15	3.0515	2.7333	1.0882	2.1434	2.1682	2.8839	3.7753	3.7751	1.7394	3.0363	3.0117	3.9495	3.8054	2.8642		2.5160	2.3395	2.5875
H16	3.8558	2.1692	2.1654	1.0862	3.4786	3.4545	3.9488	2.6557	2.4586	1.7394	3.9313	4.2948	4.9199	2.3495	2.5160		4.2712	3.8054
H17	2.1663	3.7959	2.1597	3.4198	1.0868	3.0315	3.0118	4.6548	2.6563	3.7754	1.7395	3.9306	2.3495	4.3754	2.3395	4.2712		2.8642
H18	2.1434	2.1682	2.8839	3.0515	2.7333	1.0882	3.0363	3.0117	3.9495	3.7753	3.7751	1.7394	2.5160	2.3395	2.5875	3.8054	2.8642

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.168	C1	C5	H11	109.240
C1	C5	H17	109.766	C1	C6	C3	65.576
C1	C6	H12	110.658	C1	C6	H18	108.812
C2	C4	C3	111.120	C2	C4	H10	109.831
C2	C4	H16	110.035	C2	C5	H11	126.876
C2	C5	H17	126.813	C3	C4	H10	108.817
C3	C4	H16	110.661	C3	C6	H12	169.507
C3	C6	H18	84.205	C4	C2	C5	56.168
C4	C2	H8	109.240	C4	C2	H14	109.766
C4	C3	C6	65.576	C4	C3	H9	110.658
C4	C3	H15	108.812	C5	C1	C6	111.120
C5	C1	H7	109.831	C5	C1	H13	110.035
C5	C2	H8	126.876	C5	C2	H14	126.813
C6	C1	H7	108.817	C6	C1	H13	110.661
C6	C3	H9	169.507	C6	C3	H15	84.205
H7	C1	H13	106.250	H8	C2	H14	106.311
H9	C3	H15	106.250	H10	C4	H16	106.250
H11	C5	H17	106.311	H12	C6	H18	106.250

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.242
2	C	-0.234
3	C	-0.242
4	C	-0.242
5	C	-0.234
6	C	-0.242
7	H	0.118
8	H	0.119
9	H	0.121
10	H	0.118
11	H	0.119
12	H	0.121
13	H	0.121
14	H	0.119
15	H	0.118
16	H	0.121
17	H	0.119
18	H	0.118

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	-40.172	0.001	0.000
y	0.001	-40.425	0.000
z	0.000	0.000	-39.517

Traceless
	x	y	z
x	-0.201	0.001	0.000
y	0.001	-0.581	0.000
z	0.000	0.000	0.782

Polar
3z²-r²	1.563
x²-y²	0.253
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	9.171	0.000	0.000
y	0.000	9.216	0.000
z	0.000	0.000	8.173

<r²> (average value of r²) Å²

<r²>	164.082
(<r²>)^1/2	12.809

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)