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 BLYP/cc-pVTZ

	hartrees
Energy at 0K	-235.804084
Energy at 298.15K	-235.818435
Nuclear repulsion energy	253.837840

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2972	2963	0.00
2	A_1g	2921	2913	0.00
3	A_1g	1475	1470	0.00
4	A_1g	1151	1147	0.00
5	A_1g	770	768	0.00
6	A_1g	366	364	0.00
7	A_1u	1327	1323	0.00
8	A_1u	1101	1098	0.00
9	A_1u	1044	1040	0.00
10	A_2g	1320	1316	0.00
11	A_2g	1049	1046	0.00
12	A_2u	2977	2968	160.19
13	A_2u	2934	2925	72.56
14	A_2u	1462	1458	11.31
15	A_2u	1014	1011	1.94
16	A_2u	512	511	0.67
17	E_g	2969	2960	0.00
17	E_g	2969	2960	0.00
18	E_g	2930	2922	0.00
18	E_g	2930	2922	0.00
19	E_g	1451	1447	0.00
19	E_g	1451	1447	0.00
20	E_g	1334	1330	0.00
20	E_g	1334	1330	0.00
21	E_g	1254	1251	0.00
21	E_g	1254	1251	0.00
22	E_g	1001	998	0.00
22	E_g	1001	998	0.00
23	E_g	771	768	0.00
23	E_g	771	768	0.00
24	E_g	418	417	0.00
24	E_g	418	417	0.00
25	E_u	2968	2959	132.29
25	E_u	2968	2959	132.29
26	E_u	2921	2912	23.49
26	E_u	2921	2912	23.49
27	E_u	1454	1450	3.90
27	E_u	1454	1450	3.90
28	E_u	1349	1345	1.02
28	E_u	1349	1345	1.02
29	E_u	1255	1251	2.02
29	E_u	1255	1251	2.02
30	E_u	896	893	1.80
30	E_u	896	893	1.80
31	E_u	830	827	1.72
31	E_u	830	827	1.72
32	E_u	222	221	0.00
32	E_u	222	221	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36219.1 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 36110.4 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 BLYP/cc-pVTZ

A	B	C
0.14146	0.14146	0.08056

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.475	0.228
C2	-1.278	0.738	0.228
C3	1.278	0.738	0.228
C4	0.000	1.475	-0.228
C5	-1.278	-0.738	-0.228
C6	1.278	-0.738	-0.228
H7	0.000	-1.551	1.327
H8	-1.344	0.776	1.327
H9	1.344	0.776	1.327
H10	0.000	1.551	-1.327
H11	-1.344	-0.776	-1.327
H12	1.344	-0.776	-1.327
H13	0.000	-2.506	-0.155
H14	-2.170	1.253	-0.155
H15	2.170	1.253	-0.155
H16	0.000	2.506	0.155
H17	-2.170	-1.253	0.155
H18	2.170	-1.253	0.155

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5555	2.5555	2.9859	1.5443	1.5443	1.1018	2.8427	2.8427	3.4030	2.1710	2.1710	1.0989	3.5068	3.5068	3.9817	2.1825	2.1825
C2	2.5555		2.5555	1.5443	1.5443	2.9859	2.8427	1.1018	2.8427	2.1710	2.1710	3.4030	3.5069	1.0989	3.5068	2.1825	2.1825	3.9817
C3	2.5555	2.5555		1.5443	2.9859	1.5443	2.8427	2.8427	1.1018	2.1710	3.4030	2.1710	3.5069	3.5068	1.0989	2.1825	3.9817	2.1825
C4	2.9859	1.5443	1.5443		2.5555	2.5555	3.4030	2.1710	2.1710	1.1018	2.8427	2.8427	3.9817	2.1825	2.1825	1.0989	3.5068	3.5068
C5	1.5443	1.5443	2.9859	2.5555		2.5555	2.1710	2.1710	3.4030	2.8427	1.1018	2.8427	2.1825	2.1825	3.9817	3.5069	1.0989	3.5068
C6	1.5443	2.9859	1.5443	2.5555	2.5555		2.1710	3.4030	2.1710	2.8427	2.8427	1.1018	2.1825	3.9817	2.1825	3.5069	3.5068	1.0989
H7	1.1018	2.8427	2.8427	3.4030	2.1710	2.1710		2.6871	2.6871	4.0832	3.0744	3.0744	1.7624	3.8429	3.8429	4.2230	2.4844	2.4844
H8	2.8427	1.1018	2.8427	2.1710	2.1710	3.4030	2.6871		2.6871	3.0744	3.0744	4.0832	3.8429	1.7624	3.8429	2.4844	2.4844	4.2230
H9	2.8427	2.8427	1.1018	2.1710	3.4030	2.1710	2.6871	2.6871		3.0744	4.0832	3.0744	3.8429	3.8429	1.7624	2.4844	4.2230	2.4844
H10	3.4030	2.1710	2.1710	1.1018	2.8427	2.8427	4.0832	3.0744	3.0744		2.6871	2.6871	4.2230	2.4844	2.4844	1.7624	3.8429	3.8429
H11	2.1710	2.1710	3.4030	2.8427	1.1018	2.8427	3.0744	3.0744	4.0832	2.6871		2.6871	2.4844	2.4844	4.2230	3.8429	1.7624	3.8429
H12	2.1710	3.4030	2.1710	2.8427	2.8427	1.1018	3.0744	4.0832	3.0744	2.6871	2.6871		2.4844	4.2230	2.4844	3.8429	3.8429	1.7624
H13	1.0989	3.5069	3.5069	3.9817	2.1825	2.1825	1.7624	3.8429	3.8429	4.2230	2.4844	2.4844		4.3398	4.3398	5.0207	2.5246	2.5246
H14	3.5068	1.0989	3.5068	2.1825	2.1825	3.9817	3.8429	1.7624	3.8429	2.4844	2.4844	4.2230	4.3398		4.3398	2.5246	2.5246	5.0207
H15	3.5068	3.5068	1.0989	2.1825	3.9817	2.1825	3.8429	3.8429	1.7624	2.4844	4.2230	2.4844	4.3398	4.3398		2.5246	5.0207	2.5246
H16	3.9817	2.1825	2.1825	1.0989	3.5069	3.5069	4.2230	2.4844	2.4844	1.7624	3.8429	3.8429	5.0207	2.5246	2.5246		4.3398	4.3398
H17	2.1825	2.1825	3.9817	3.5068	1.0989	3.5068	2.4844	2.4844	4.2230	3.8429	1.7624	3.8429	2.5246	2.5246	5.0207	4.3398		4.3398
H18	2.1825	3.9817	2.1825	3.5068	3.5068	1.0989	2.4844	4.2230	2.4844	3.8429	3.8429	1.7624	2.5246	5.0207	2.5246	4.3398	4.3398

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.667	C1	C5	H11	109.119
C1	C5	H17	110.181	C1	C6	C3	111.667
C1	C6	H12	109.119	C1	C6	H18	110.181
C2	C4	C3	111.667	C2	C4	H10	109.119
C2	C4	H16	110.181	C2	C5	H11	109.118
C2	C5	H17	110.181	C3	C4	H10	109.119
C3	C4	H16	110.181	C3	C6	H12	109.118
C3	C6	H18	110.181	C4	C2	C5	111.667
C4	C2	H8	109.119	C4	C2	H14	110.181
C4	C3	C6	111.667	C4	C3	H9	109.119
C4	C3	H15	110.181	C5	C1	C6	111.667
C5	C1	H7	109.119	C5	C1	H13	110.181
C5	C2	H8	109.118	C5	C2	H14	110.181
C6	C1	H7	109.119	C6	C1	H13	110.181
C6	C3	H9	109.118	C6	C3	H15	110.181
H7	C1	H13	106.424	H8	C2	H14	106.424
H9	C3	H15	106.424	H10	C4	H16	106.424
H11	C5	H17	106.424	H12	C6	H18	106.424

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.131
2	C	-0.131
3	C	-0.131
4	C	-0.131
5	C	-0.131
6	C	-0.131
7	H	0.060
8	H	0.060
9	H	0.060
10	H	0.060
11	H	0.060
12	H	0.060
13	H	0.072
14	H	0.072
15	H	0.072
16	H	0.072
17	H	0.072
18	H	0.072

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	-41.211	0.000	0.000
y	0.000	-41.211	0.000
z	0.000	0.000	-40.581

Traceless
	x	y	z
x	-0.315	0.000	0.000
y	0.000	-0.315	0.000
z	0.000	0.000	0.630

Polar
3z²-r²	1.259
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>	168.669
(<r²>)^1/2	12.987

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-235.794370
Energy at 298.15K	-235.808472
Nuclear repulsion energy	253.868397

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2993	2984	133.60
2	A	2983	2974	0.00
3	A	2964	2955	22.60
4	A	2949	2940	0.31
5	A	2946	2937	46.39
6	A	2939	2930	0.99
7	A	1485	1480	0.40
8	A	1472	1468	7.03
9	A	1456	1452	0.10
10	A	1337	1333	0.00
11	A	1315	1311	0.21
12	A	1307	1303	0.09
13	A	1262	1258	0.00
14	A	1232	1228	0.00
15	A	1226	1223	0.31
16	A	1019	1016	0.23
17	A	994	991	0.00
18	A	917	915	0.00
19	A	880	877	0.00
20	A	772	769	0.01
21	A	757	754	2.05
22	A	456	454	0.00
23	A	418	417	0.31
24	A	261	260	0.00
25	A	109	109	0.05
26	B	2987	2978	84.85
27	B	2977	2968	77.97
28	B	2968	2959	48.59
29	B	2951	2942	65.63
30	B	2941	2932	10.94
31	B	2927	2918	16.19
32	B	1467	1462	3.18
33	B	1462	1457	2.46
34	B	1456	1452	0.09
35	B	1346	1342	2.04
36	B	1343	1339	1.29
37	B	1332	1328	0.51
38	B	1277	1273	1.38
39	B	1141	1137	1.75
40	B	1124	1121	0.16
41	B	1087	1084	0.00
42	B	1042	1038	0.00
43	B	990	987	1.01
44	B	837	834	2.07
45	B	828	825	1.24
46	B	749	747	1.17
47	B	544	542	0.37
48	B	225	224	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36223.0 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 36114.4 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 BLYP/cc-pVTZ

A	B	C
0.14393	0.13689	0.08293

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.407	0.019	0.380
C2	0.751	1.340	-0.000
C3	0.751	-1.190	-0.380
C4	1.407	-0.019	0.380
C5	-0.751	-1.340	-0.000
C6	-0.751	1.190	-0.380
H7	-1.303	0.194	1.461
H8	0.853	2.039	0.841
H9	1.285	-2.128	-0.179
H10	1.303	-0.194	1.461
H11	-0.853	-2.039	0.841
H12	-1.285	2.128	-0.179
H13	-2.486	-0.015	0.180
H14	1.293	1.792	-0.842
H15	0.847	-1.011	-1.461
H16	2.486	0.015	0.180
H17	-1.293	-1.792	-0.842
H18	-0.847	1.011	-1.461

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5583	2.5874	2.8139	1.5563	1.5419	1.1000	3.0663	3.4882	2.9257	2.1808	2.1853	1.0978	3.4535	3.0864	3.8977	2.1876	2.1642
C2	2.5583		2.5583	1.5563	3.0722	1.5563	2.7693	1.0987	3.5136	2.1894	3.8343	2.1901	3.5136	1.0987	2.7690	2.1902	3.8335	2.1894
C3	2.5874	2.5583		1.5419	1.5563	2.8142	3.0859	3.4537	1.0978	2.1644	2.1875	3.8979	3.4884	3.0656	1.1000	2.1852	2.1808	2.9264
C4	2.8139	1.5563	1.5419		2.5583	2.5874	2.9257	2.1808	2.1853	1.1000	3.0663	3.4882	3.8977	2.1876	2.1642	1.0978	3.4535	3.0864
C5	1.5563	3.0722	1.5563	2.5583		2.5583	2.1894	3.8343	2.1901	2.7693	1.0987	3.5136	2.1902	3.8335	2.1894	3.5136	1.0987	2.7690
C6	1.5419	1.5563	2.8142	2.5874	2.5583		2.1644	2.1875	3.8979	3.0859	3.4537	1.0978	2.1852	2.1808	2.9264	3.4884	3.0656	1.1000
H7	1.1000	2.7693	3.0859	2.9257	2.1894	2.1644		2.9054	3.8445	2.6355	2.3609	2.5361	1.7558	3.8211	3.8222	4.0038	3.0409	3.0677
H8	3.0663	1.0987	3.4537	2.1808	3.8343	2.1875	2.9054		4.3121	2.3609	4.4213	2.3707	3.9760	1.7574	3.8209	2.6828	4.7030	3.0407
H9	3.4882	3.5136	1.0978	2.1853	2.1901	3.8979	3.8445	4.3121		2.5361	2.3707	4.9717	4.3369	3.9755	1.7558	2.4832	2.6831	4.0046
H10	2.9257	2.1894	2.1644	1.1000	2.7693	3.0859	2.6355	2.3609	2.5361		2.9054	3.8445	4.0038	3.0409	3.0677	1.7558	3.8211	3.8222
H11	2.1808	3.8343	2.1875	3.0663	1.0987	3.4537	2.3609	4.4213	2.3707	2.9054		4.3121	2.6828	4.7030	3.0407	3.9760	1.7574	3.8209
H12	2.1853	2.1901	3.8979	3.4882	3.5136	1.0978	2.5361	2.3707	4.9717	3.8445	4.3121		2.4832	2.6831	4.0046	4.3369	3.9755	1.7558
H13	1.0978	3.5136	3.4884	3.8977	2.1902	2.1852	1.7558	3.9760	4.3369	4.0038	2.6828	2.4832		4.3118	3.8453	4.9716	2.3710	2.5358
H14	3.4535	1.0987	3.0656	2.1876	3.8335	2.1808	3.8211	1.7574	3.9755	3.0409	4.7030	2.6831	4.3118		2.9043	2.3710	4.4195	2.3606
H15	3.0864	2.7690	1.1000	2.1642	2.1894	2.9264	3.8222	3.8209	1.7558	3.0677	3.0407	4.0046	3.8453	2.9043		2.5358	2.3606	2.6368
H16	3.8977	2.1902	2.1852	1.0978	3.5136	3.4884	4.0038	2.6828	2.4832	1.7558	3.9760	4.3369	4.9716	2.3710	2.5358		4.3118	3.8453
H17	2.1876	3.8335	2.1808	3.4535	1.0987	3.0656	3.0409	4.7030	2.6831	3.8211	1.7574	3.9755	2.3710	4.4195	2.3606	4.3118		2.9043
H18	2.1642	2.1894	2.9264	3.0864	2.7690	1.1000	3.0677	3.0407	4.0046	3.8222	3.8209	1.7558	2.5358	2.3606	2.6368	3.8453	2.9043

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.229	C1	C5	H11	109.235
C1	C5	H17	109.758	C1	C6	C3	65.474
C1	C6	H12	110.630	C1	C6	H18	108.859
C2	C4	C3	111.323	C2	C4	H10	109.826
C2	C4	H16	110.013	C2	C5	H11	126.924
C2	C5	H17	126.864	C3	C4	H10	108.868
C3	C4	H16	110.622	C3	C6	H12	169.167
C3	C6	H18	84.756	C4	C2	C5	56.229
C4	C2	H8	109.235	C4	C2	H14	109.758
C4	C3	C6	65.474	C4	C3	H9	110.630
C4	C3	H15	108.859	C5	C1	C6	111.323
C5	C1	H7	109.826	C5	C1	H13	110.013
C5	C2	H8	126.924	C5	C2	H14	126.864
C6	C1	H7	108.868	C6	C1	H13	110.622
C6	C3	H9	169.167	C6	C3	H15	84.756
H7	C1	H13	106.044	H8	C2	H14	106.212
H9	C3	H15	106.041	H10	C4	H16	106.044
H11	C5	H17	106.212	H12	C6	H18	106.041

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.123
2	C	-0.163
3	C	-0.123
4	C	-0.123
5	C	-0.163
6	C	-0.123
7	H	0.061
8	H	0.070
9	H	0.074
10	H	0.061
11	H	0.070
12	H	0.074
13	H	0.074
14	H	0.070
15	H	0.061
16	H	0.074
17	H	0.070
18	H	0.061

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	-41.128	-0.126	0.000
y	-0.126	-41.282	0.000
z	0.000	0.000	-40.466

Traceless
	x	y	z
x	-0.254	-0.126	0.000
y	-0.126	-0.485	0.000
z	0.000	0.000	0.739

Polar
3z²-r²	1.478
x²-y²	0.154
xy	-0.126
xz	0.000
yz	0.000

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

	x	y	z
x	11.018	0.058	0.000
y	0.058	11.089	0.000
z	0.000	0.000	9.589

<r²> (average value of r²) Å²

<r²>	167.574
(<r²>)^1/2	12.945

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

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All results from a given calculation for C6H12 (Cyclohexane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)