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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-235.846839
Energy at 298.15K	-235.861367
Nuclear repulsion energy	256.083326

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3098	2949	0.00
2	A_1g	3042	2896	0.00
3	A_1g	1515	1442	0.00
4	A_1g	1185	1128	0.00
5	A_1g	822	782	0.00
6	A_1g	380	362	0.00
7	A_1u	1383	1317	0.00
8	A_1u	1140	1085	0.00
9	A_1u	1122	1068	0.00
10	A_2g	1346	1281	0.00
11	A_2g	1073	1021	0.00
12	A_2u	3107	2957	136.48
13	A_2u	3046	2899	83.48
14	A_2u	1499	1426	19.09
15	A_2u	1047	996	2.59
16	A_2u	519	494	0.50
17	E_g	3100	2951	0.00
17	E_g	3100	2951	0.00
18	E_g	3044	2898	0.00
18	E_g	3044	2898	0.00
19	E_g	1486	1414	0.00
19	E_g	1486	1414	0.00
20	E_g	1391	1324	0.00
20	E_g	1391	1324	0.00
21	E_g	1302	1239	0.00
21	E_g	1302	1239	0.00
22	E_g	1054	1003	0.00
22	E_g	1054	1003	0.00
23	E_g	795	757	0.00
23	E_g	795	757	0.00
24	E_g	426	405	0.00
24	E_g	426	405	0.00
25	E_u	3096	2947	107.78
25	E_u	3096	2947	107.78
26	E_u	3040	2894	43.01
26	E_u	3040	2894	43.01
27	E_u	1493	1421	7.21
27	E_u	1493	1421	7.21
28	E_u	1388	1321	0.05
28	E_u	1388	1321	0.05
29	E_u	1289	1227	1.88
29	E_u	1289	1227	1.88
30	E_u	919	875	2.18
30	E_u	919	875	2.18
31	E_u	884	841	2.86
31	E_u	884	841	2.86
32	E_u	231	220	0.01
32	E_u	231	220	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37599.1 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 35786.8 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 mPW1PW91/6-31+G**

A	B	C
0.14419	0.14419	0.08233

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.459	0.229
C2	-1.263	0.729	0.229
C3	1.263	0.729	0.229
C4	0.000	1.459	-0.229
C5	-1.263	-0.729	-0.229
C6	1.263	-0.729	-0.229
H7	0.000	-1.524	1.326
H8	-1.320	0.762	1.326
H9	1.320	0.762	1.326
H10	0.000	1.524	-1.326
H11	-1.320	-0.762	-1.326
H12	1.320	-0.762	-1.326
H13	0.000	-2.489	-0.143
H14	-2.156	1.245	-0.143
H15	2.156	1.245	-0.143
H16	0.000	2.489	0.143
H17	-2.156	-1.245	0.143
H18	2.156	-1.245	0.143

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5269	2.5269	2.9536	1.5292	1.5292	1.0986	2.8064	2.8064	3.3637	2.1554	2.1554	1.0956	3.4779	3.4779	3.9492	2.1682	2.1682
C2	2.5269		2.5269	1.5292	1.5292	2.9536	2.8064	1.0986	2.8064	2.1554	2.1554	3.3637	3.4779	1.0956	3.4779	2.1682	2.1682	3.9492
C3	2.5269	2.5269		1.5292	2.9536	1.5292	2.8064	2.8064	1.0986	2.1554	3.3637	2.1554	3.4779	3.4779	1.0956	2.1682	3.9492	2.1682
C4	2.9536	1.5292	1.5292		2.5269	2.5269	3.3637	2.1554	2.1554	1.0986	2.8064	2.8064	3.9492	2.1682	2.1682	1.0956	3.4779	3.4779
C5	1.5292	1.5292	2.9536	2.5269		2.5269	2.1554	2.1554	3.3637	2.8064	1.0986	2.8064	2.1682	2.1682	3.9492	3.4779	1.0956	3.4779
C6	1.5292	2.9536	1.5292	2.5269	2.5269		2.1554	3.3637	2.1554	2.8064	2.8064	1.0986	2.1682	3.9492	2.1682	3.4779	3.4779	1.0956
H7	1.0986	2.8064	2.8064	3.3637	2.1554	2.1554		2.6392	2.6392	4.0397	3.0584	3.0584	1.7579	3.8039	3.8039	4.1838	2.4749	2.4749
H8	2.8064	1.0986	2.8064	2.1554	2.1554	3.3637	2.6392		2.6392	3.0584	3.0584	4.0397	3.8039	1.7579	3.8039	2.4749	2.4749	4.1838
H9	2.8064	2.8064	1.0986	2.1554	3.3637	2.1554	2.6392	2.6392		3.0584	4.0397	3.0584	3.8039	3.8039	1.7579	2.4749	4.1838	2.4749
H10	3.3637	2.1554	2.1554	1.0986	2.8064	2.8064	4.0397	3.0584	3.0584		2.6392	2.6392	4.1838	2.4749	2.4749	1.7579	3.8039	3.8039
H11	2.1554	2.1554	3.3637	2.8064	1.0986	2.8064	3.0584	3.0584	4.0397	2.6392		2.6392	2.4749	2.4749	4.1838	3.8039	1.7579	3.8039
H12	2.1554	3.3637	2.1554	2.8064	2.8064	1.0986	3.0584	4.0397	3.0584	2.6392	2.6392		2.4749	4.1838	2.4749	3.8039	3.8039	1.7579
H13	1.0956	3.4779	3.4779	3.9492	2.1682	2.1682	1.7579	3.8039	3.8039	4.1838	2.4749	2.4749		4.3117	4.3117	4.9869	2.5057	2.5057
H14	3.4779	1.0956	3.4779	2.1682	2.1682	3.9492	3.8039	1.7579	3.8039	2.4749	2.4749	4.1838	4.3117		4.3117	2.5057	2.5057	4.9869
H15	3.4779	3.4779	1.0956	2.1682	3.9492	2.1682	3.8039	3.8039	1.7579	2.4749	4.1838	2.4749	4.3117	4.3117		2.5057	4.9869	2.5057
H16	3.9492	2.1682	2.1682	1.0956	3.4779	3.4779	4.1838	2.4749	2.4749	1.7579	3.8039	3.8039	4.9869	2.5057	2.5057		4.3117	4.3117
H17	2.1682	2.1682	3.9492	3.4779	1.0956	3.4779	2.4749	2.4749	4.1838	3.8039	1.7579	3.8039	2.5057	2.5057	4.9869	4.3117		4.3117
H18	2.1682	3.9492	2.1682	3.4779	3.4779	1.0956	2.4749	4.1838	2.4749	3.8039	3.8039	1.7579	2.5057	4.9869	2.5057	4.3117	4.3117

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.421	C1	C5	H11	109.110
C1	C5	H17	110.293	C1	C6	C3	111.421
C1	C6	H12	109.110	C1	C6	H18	110.293
C2	C4	C3	111.421	C2	C4	H10	109.110
C2	C4	H16	110.293	C2	C5	H11	109.110
C2	C5	H17	110.293	C3	C4	H10	109.110
C3	C4	H16	110.293	C3	C6	H12	109.110
C3	C6	H18	110.293	C4	C2	C5	111.421
C4	C2	H8	109.110	C4	C2	H14	110.293
C4	C3	C6	111.421	C4	C3	H9	109.110
C4	C3	H15	110.293	C5	C1	C6	111.421
C5	C1	H7	109.110	C5	C1	H13	110.293
C5	C2	H8	109.110	C5	C2	H14	110.293
C6	C1	H7	109.110	C6	C1	H13	110.293
C6	C3	H9	109.110	C6	C3	H15	110.293
H7	C1	H13	106.474	H8	C2	H14	106.474
H9	C3	H15	106.474	H10	C4	H16	106.474
H11	C5	H17	106.474	H12	C6	H18	106.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.317
2	C	-0.317
3	C	-0.317
4	C	-0.317
5	C	-0.317
6	C	-0.317
7	H	0.160
8	H	0.160
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.157
17	H	0.157
18	H	0.157

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	-40.343	0.000	0.000
y	0.000	-40.343	0.000
z	0.000	0.000	-39.792

Traceless
	x	y	z
x	-0.275	0.000	0.000
y	0.000	-0.275	0.000
z	0.000	0.000	0.551

Polar
3z²-r²	1.102
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	165.378
(<r²>)^1/2	12.860

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-235.838745
Energy at 298.15K	-235.853045
Nuclear repulsion energy	256.326128

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	2972	110.06
2	A	3110	2960	0.00
3	A	3095	2946	10.92
4	A	3066	2918	0.00
5	A	3060	2913	69.30
6	A	3055	2908	0.00
7	A	1528	1455	0.00
8	A	1511	1439	14.25
9	A	1492	1420	0.00
10	A	1391	1324	0.00
11	A	1368	1302	0.09
12	A	1339	1274	0.37
13	A	1303	1240	0.00
14	A	1275	1214	0.00
15	A	1262	1201	0.34
16	A	1073	1021	0.53
17	A	1047	997	0.00
18	A	947	901	0.00
19	A	907	863	0.02
20	A	824	784	0.00
21	A	785	747	2.28
22	A	468	446	0.00
23	A	430	409	0.25
24	A	276	263	0.00
25	A	110	104	0.03
26	B	3116	2966	67.25
27	B	3107	2958	59.01
28	B	3096	2947	44.01
29	B	3066	2918	80.31
30	B	3053	2906	12.14
31	B	3048	2901	33.74
32	B	1509	1436	6.65
33	B	1502	1429	4.98
34	B	1492	1420	0.19
35	B	1385	1319	0.09
36	B	1382	1316	0.35
37	B	1380	1314	0.62
38	B	1313	1250	1.76
39	B	1182	1125	1.94
40	B	1154	1098	0.24
41	B	1131	1076	0.01
42	B	1118	1064	0.01
43	B	1022	973	1.69
44	B	889	846	2.44
45	B	881	838	1.53
46	B	769	732	1.98
47	B	555	528	0.65
48	B	244	232	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37618.4 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 35805.1 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 mPW1PW91/6-31+G**

A	B	C
0.14722	0.13946	0.08514

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.218	-0.659	0.385
C2	0.000	1.520	-0.000
C3	1.218	-0.660	-0.385
C4	1.218	0.659	0.385
C5	-0.000	-1.520	-0.000
C6	-1.218	0.660	-0.385
H7	-1.197	-0.441	1.460
H8	-0.259	2.178	0.837
H9	2.144	-1.215	-0.206
H10	1.197	0.441	1.460
H11	0.259	-2.178	0.837
H12	-2.144	1.215	-0.206
H13	-2.144	-1.215	0.207
H14	0.260	2.178	-0.837
H15	1.198	-0.441	-1.460
H16	2.144	1.215	0.207
H17	-0.260	-2.178	-0.837
H18	-1.198	0.441	-1.460

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5263	2.5550	2.7703	1.5402	1.5272	1.0971	3.0290	3.4590	2.8636	2.1663	2.1729	1.0947	3.4244	3.0473	3.8538	2.1719	2.1481
C2	2.5263		2.5262	1.5402	3.0399	1.5402	2.7222	1.0957	3.4814	2.1746	3.8003	2.1759	3.4815	1.0957	2.7220	2.1758	3.8000	2.1746
C3	2.5550	2.5262		1.5272	1.5402	2.7704	3.0471	3.4244	1.0947	2.1481	2.1719	3.8539	3.4591	3.0287	1.0971	2.1729	2.1663	2.8639
C4	2.7703	1.5402	1.5272		2.5263	2.5550	2.8636	2.1663	2.1729	1.0971	3.0290	3.4590	3.8538	2.1719	2.1481	1.0947	3.4244	3.0473
C5	1.5402	3.0399	1.5402	2.5263		2.5262	2.1746	3.8003	2.1759	2.7222	1.0957	3.4814	2.1758	3.8000	2.1746	3.4815	1.0957	2.7220
C6	1.5272	1.5402	2.7704	2.5550	2.5262		2.1481	2.1719	3.8539	3.0471	3.4244	1.0947	2.1729	2.1663	2.8639	3.4591	3.0287	1.0971
H7	1.0971	2.7222	3.0471	2.8636	2.1746	2.1481		2.8509	3.8134	2.5517	2.3511	2.5330	1.7511	3.7757	3.7761	3.9343	3.0284	3.0499
H8	3.0290	1.0957	3.4244	2.1663	3.8003	2.1719	2.8509		4.2870	2.3511	4.3869	2.3599	3.9322	1.7523	3.7756	2.6651	4.6662	3.0284
H9	3.4590	3.4814	1.0947	2.1729	2.1759	3.8539	3.8134	4.2870		2.5330	2.3599	4.9294	4.3087	3.9319	1.7511	2.4647	2.6653	3.9346
H10	2.8636	2.1746	2.1481	1.0971	2.7222	3.0471	2.5517	2.3511	2.5330		2.8509	3.8134	3.9343	3.0284	3.0499	1.7511	3.7757	3.7761
H11	2.1663	3.8003	2.1719	3.0290	1.0957	3.4244	2.3511	4.3869	2.3599	2.8509		4.2870	2.6651	4.6662	3.0284	3.9322	1.7523	3.7756
H12	2.1729	2.1759	3.8539	3.4590	3.4814	1.0947	2.5330	2.3599	4.9294	3.8134	4.2870		2.4647	2.6653	3.9346	4.3087	3.9319	1.7511
H13	1.0947	3.4815	3.4591	3.8538	2.1758	2.1729	1.7511	3.9322	4.3087	3.9343	2.6651	2.4647		4.2870	3.8138	4.9293	2.3599	2.5329
H14	3.4244	1.0957	3.0287	2.1719	3.8000	2.1663	3.7757	1.7523	3.9319	3.0284	4.6662	2.6653	4.2870		2.8504	2.3599	4.3862	2.3510
H15	3.0473	2.7220	1.0971	2.1481	2.1746	2.8639	3.7761	3.7756	1.7511	3.0499	3.0284	3.9346	3.8138	2.8504		2.5329	2.3510	2.5522
H16	3.8538	2.1758	2.1729	1.0947	3.4815	3.4591	3.9343	2.6651	2.4647	1.7511	3.9322	4.3087	4.9293	2.3599	2.5329		4.2870	3.8138
H17	2.1719	3.8000	2.1663	3.4244	1.0957	3.0287	3.0284	4.6662	2.6653	3.7757	1.7523	3.9319	2.3599	4.3862	2.3510	4.2870		2.8504
H18	2.1481	2.1746	2.8639	3.0473	2.7220	1.0971	3.0499	3.0284	3.9346	3.7761	3.7756	1.7511	2.5329	2.3510	2.5522	3.8138	2.8504

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.040	C1	C5	H11	109.381
C1	C5	H17	109.816	C1	C6	C3	65.718
C1	C6	H12	110.860	C1	C6	H18	108.771
C2	C4	C3	110.885	C2	C4	H10	109.949
C2	C4	H16	110.187	C2	C5	H11	126.916
C2	C5	H17	126.892	C3	C4	H10	108.774
C3	C4	H16	110.861	C3	C6	H12	170.292
C3	C6	H18	83.605	C4	C2	C5	56.040
C4	C2	H8	109.381	C4	C2	H14	109.816
C4	C3	C6	65.718	C4	C3	H9	110.860
C4	C3	H15	108.771	C5	C1	C6	110.885
C5	C1	H7	109.949	C5	C1	H13	110.187
C5	C2	H8	126.916	C5	C2	H14	126.892
C6	C1	H7	108.774	C6	C1	H13	110.861
C6	C3	H9	170.292	C6	C3	H15	83.605
H7	C1	H13	106.062	H8	C2	H14	106.192
H9	C3	H15	106.061	H10	C4	H16	106.062
H11	C5	H17	106.192	H12	C6	H18	106.061

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.259
2	C	-0.451
3	C	-0.259
4	C	-0.259
5	C	-0.451
6	C	-0.259
7	H	0.163
8	H	0.163
9	H	0.159
10	H	0.163
11	H	0.163
12	H	0.159
13	H	0.159
14	H	0.163
15	H	0.163
16	H	0.159
17	H	0.163
18	H	0.163

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	-40.144	0.000	0.000
y	0.000	-40.446	0.000
z	0.000	0.000	-39.682

Traceless
	x	y	z
x	-0.080	0.000	0.000
y	0.000	-0.533	0.000
z	0.000	0.000	0.613

Polar
3z²-r²	1.226
x²-y²	0.303
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	10.148	0.000	0.000
y	0.000	10.302	0.000
z	0.000	0.000	9.022

<r²> (average value of r²) Å²

<r²>	163.917
(<r²>)^1/2	12.803

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)