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 MP2/3-21G

	hartrees
Energy at 0K	-233.462716
Energy at 298.15K	-233.477398
HF Energy	-232.915300
Nuclear repulsion energy	253.874830

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3112	2970	0.00
2	A_1g	3070	2930	0.00
3	A_1g	1596	1524	0.00
4	A_1g	1228	1172	0.00
5	A_1g	798	762	0.00
6	A_1g	389	372	0.00
7	A_1u	1420	1356	0.00
8	A_1u	1190	1136	0.00
9	A_1u	1084	1035	0.00
10	A_2g	1423	1358	0.00
11	A_2g	1140	1088	0.00
12	A_2u	3131	2989	108.69
13	A_2u	3067	2927	31.79
14	A_2u	1590	1518	18.46
15	A_2u	1078	1029	2.58
16	A_2u	536	511	0.68
17	E_g	3120	2978	0.00
17	E_g	3120	2978	0.00
18	E_g	3068	2928	0.00
18	E_g	3068	2928	0.00
19	E_g	1578	1506	0.00
19	E_g	1578	1506	0.00
20	E_g	1425	1360	0.00
20	E_g	1425	1360	0.00
21	E_g	1335	1275	0.00
21	E_g	1335	1275	0.00
22	E_g	1052	1005	0.00
22	E_g	1052	1005	0.00
23	E_g	821	784	0.00
23	E_g	821	784	0.00
24	E_g	441	421	0.00
24	E_g	441	421	0.00
25	E_u	3111	2969	63.79
25	E_u	3111	2969	63.79
26	E_u	3068	2928	37.01
26	E_u	3068	2928	37.01
27	E_u	1578	1507	3.96
27	E_u	1578	1507	3.96
28	E_u	1439	1373	0.01
28	E_u	1439	1373	0.01
29	E_u	1348	1287	1.21
29	E_u	1348	1287	1.21
30	E_u	961	917	3.83
30	E_u	961	917	3.83
31	E_u	860	821	1.74
31	E_u	860	821	1.74
32	E_u	240	229	0.04
32	E_u	240	229	0.04

Unscaled Zero Point Vibrational Energy (zpe) 38370.4 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 36624.6 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 MP2/3-21G

A	B	C
0.14143	0.14143	0.08105

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

Geometric Data calculated at MP2/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.473	0.243
C2	-1.276	0.737	0.243
C3	1.276	0.737	0.243
C4	0.000	1.473	-0.243
C5	-1.276	-0.737	-0.243
C6	1.276	-0.737	-0.243
H7	0.000	-1.502	1.341
H8	-1.301	0.751	1.341
H9	1.301	0.751	1.341
H10	0.000	1.502	-1.341
H11	-1.301	-0.751	-1.341
H12	1.301	-0.751	-1.341
H13	0.000	-2.509	-0.120
H14	-2.173	1.255	-0.120
H15	2.173	1.255	-0.120
H16	0.000	2.509	0.120
H17	-2.173	-1.255	0.120
H18	2.173	-1.255	0.120

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5517	2.5517	2.9861	1.5510	1.5510	1.0990	2.8012	2.8012	3.3706	2.1730	2.1730	1.0977	3.5064	3.5064	3.9843	2.1874	2.1874
C2	2.5517		2.5517	1.5510	1.5510	2.9861	2.8012	1.0990	2.8012	2.1730	2.1730	3.3706	3.5064	1.0977	3.5064	2.1874	2.1874	3.9843
C3	2.5517	2.5517		1.5510	2.9861	1.5510	2.8012	2.8012	1.0990	2.1730	3.3706	2.1730	3.5064	3.5064	1.0977	2.1874	3.9843	2.1874
C4	2.9861	1.5510	1.5510		2.5517	2.5517	3.3706	2.1730	2.1730	1.0990	2.8012	2.8012	3.9843	2.1874	2.1874	1.0977	3.5064	3.5064
C5	1.5510	1.5510	2.9861	2.5517		2.5517	2.1730	2.1730	3.3706	2.8012	1.0990	2.8012	2.1874	2.1874	3.9843	3.5064	1.0977	3.5064
C6	1.5510	2.9861	1.5510	2.5517	2.5517		2.1730	3.3706	2.1730	2.8012	2.8012	1.0990	2.1874	3.9843	2.1874	3.5064	3.5064	1.0977
H7	1.0990	2.8012	2.8012	3.3706	2.1730	2.1730		2.6017	2.6017	4.0274	3.0743	3.0743	1.7748	3.8023	3.8023	4.1930	2.5048	2.5048
H8	2.8012	1.0990	2.8012	2.1730	2.1730	3.3706	2.6017		2.6017	3.0743	3.0743	4.0274	3.8023	1.7748	3.8023	2.5048	2.5048	4.1930
H9	2.8012	2.8012	1.0990	2.1730	3.3706	2.1730	2.6017	2.6017		3.0743	4.0274	3.0743	3.8023	3.8023	1.7748	2.5048	4.1930	2.5048
H10	3.3706	2.1730	2.1730	1.0990	2.8012	2.8012	4.0274	3.0743	3.0743		2.6017	2.6017	4.1930	2.5048	2.5048	1.7748	3.8023	3.8023
H11	2.1730	2.1730	3.3706	2.8012	1.0990	2.8012	3.0743	3.0743	4.0274	2.6017		2.6017	2.5048	2.5048	4.1930	3.8023	1.7748	3.8023
H12	2.1730	3.3706	2.1730	2.8012	2.8012	1.0990	3.0743	4.0274	3.0743	2.6017	2.6017		2.5048	4.1930	2.5048	3.8023	3.8023	1.7748
H13	1.0977	3.5064	3.5064	3.9843	2.1874	2.1874	1.7748	3.8023	3.8023	4.1930	2.5048	2.5048		4.3461	4.3461	5.0242	2.5207	2.5207
H14	3.5064	1.0977	3.5064	2.1874	2.1874	3.9843	3.8023	1.7748	3.8023	2.5048	2.5048	4.1930	4.3461		4.3461	2.5207	2.5207	5.0242
H15	3.5064	3.5064	1.0977	2.1874	3.9843	2.1874	3.8023	3.8023	1.7748	2.5048	4.1930	2.5048	4.3461	4.3461		2.5207	5.0242	2.5207
H16	3.9843	2.1874	2.1874	1.0977	3.5064	3.5064	4.1930	2.5048	2.5048	1.7748	3.8023	3.8023	5.0242	2.5207	2.5207		4.3461	4.3461
H17	2.1874	2.1874	3.9843	3.5064	1.0977	3.5064	2.5048	2.5048	4.1930	3.8023	1.7748	3.8023	2.5207	2.5207	5.0242	4.3461		4.3461
H18	2.1874	3.9843	2.1874	3.5064	3.5064	1.0977	2.5048	4.1930	2.5048	3.8023	3.8023	1.7748	2.5207	5.0242	2.5207	4.3461	4.3461

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	110.689	C1	C5	H11	108.971
C1	C5	H17	110.174	C1	C6	C3	110.689
C1	C6	H12	108.971	C1	C6	H18	110.174
C2	C4	C3	110.689	C2	C4	H10	108.971
C2	C4	H16	110.174	C2	C5	H11	108.971
C2	C5	H17	110.174	C3	C4	H10	108.971
C3	C4	H16	110.174	C3	C6	H12	108.971
C3	C6	H18	110.174	C4	C2	C5	110.689
C4	C2	H8	108.971	C4	C2	H14	110.174
C4	C3	C6	110.689	C4	C3	H9	108.971
C4	C3	H15	110.174	C5	C1	C6	110.689
C5	C1	H7	108.971	C5	C1	H13	110.174
C5	C2	H8	108.971	C5	C2	H14	110.174
C6	C1	H7	108.971	C6	C1	H13	110.174
C6	C3	H9	108.971	C6	C3	H15	110.174
H7	C1	H13	107.794	H8	C2	H14	107.794
H9	C3	H15	107.794	H10	C4	H16	107.794
H11	C5	H17	107.794	H12	C6	H18	107.794

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.360	-0.067
2	C	-0.360	-0.061
3	C	-0.360	-0.064
4	C	-0.360	-0.067
5	C	-0.360	-0.061
6	C	-0.360	-0.064
7	H	0.178	0.041
8	H	0.178	0.040
9	H	0.178	0.040
10	H	0.178	0.041
11	H	0.178	0.040
12	H	0.178	0.040
13	H	0.182	0.024
14	H	0.182	0.022
15	H	0.182	0.023
16	H	0.182	0.024
17	H	0.182	0.022
18	H	0.182	0.023

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	-0.009	0.000	0.000	0.009

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.340	0.000	0.000
y	0.000	-41.340	0.000
z	0.000	0.000	-40.858

Traceless
	x	y	z
x	-0.241	0.000	0.000
y	0.000	-0.241	0.000
z	0.000	0.000	0.482

Polar
3z²-r²	0.964
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	8.754	0.000	0.000
y	0.000	8.754	0.000
z	0.000	0.000	7.828

<r²> (average value of r²) Å²

<r²>	167.980
(<r²>)^1/2	12.961

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-233.452369
Energy at 298.15K	-233.466789
Nuclear repulsion energy	254.250745

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3003	86.07
2	A	3127	2985	0.00
3	A	3114	2972	2.25
4	A	3090	2949	0.00
5	A	3084	2944	33.12
6	A	3078	2938	0.00
7	A	1607	1534	0.00
8	A	1603	1530	13.01
9	A	1580	1508	0.00
10	A	1423	1358	0.00
11	A	1412	1348	0.17
12	A	1390	1327	0.32
13	A	1357	1296	0.00
14	A	1313	1254	0.00
15	A	1306	1246	0.79
16	A	1067	1018	0.25
17	A	1040	993	0.00
18	A	977	932	0.00
19	A	933	891	0.08
20	A	803	767	2.25
21	A	803	766	0.00
22	A	470	449	0.00
23	A	440	420	0.44
24	A	293	280	0.00
25	A	126	120	0.01
26	B	3137	2994	37.35
27	B	3128	2986	34.11
28	B	3113	2971	32.83
29	B	3087	2947	52.89
30	B	3077	2937	29.83
31	B	3075	2935	12.41
32	B	1589	1517	2.76
33	B	1585	1513	2.82
34	B	1581	1509	0.88
35	B	1438	1373	0.19
36	B	1431	1366	0.01
37	B	1423	1358	0.51
38	B	1368	1306	1.85
39	B	1217	1162	1.34
40	B	1203	1148	1.10
41	B	1174	1121	0.19
42	B	1078	1029	0.00
43	B	1056	1008	2.38
44	B	868	828	2.16
45	B	857	818	1.07
46	B	789	753	2.59
47	B	567	541	0.81
48	B	235	224	0.07

Unscaled Zero Point Vibrational Energy (zpe) 38328.0 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 36584.1 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 MP2/3-21G

A	B	C
0.14473	0.13662	0.08424

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

Geometric Data calculated at MP2/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.225	-0.658	0.408
C2	0.000	1.538	-0.000
C3	1.225	-0.658	-0.408
C4	1.225	0.658	0.408
C5	-0.000	-1.538	-0.000
C6	-1.225	0.658	-0.408
H7	-1.168	-0.410	1.476
H8	-0.278	2.187	0.840
H9	2.156	-1.216	-0.250
H10	1.168	0.410	1.476
H11	0.278	-2.187	0.840
H12	-2.156	1.216	-0.250
H13	-2.156	-1.216	0.250
H14	0.279	2.186	-0.841
H15	1.169	-0.411	-1.476
H16	2.156	1.216	0.250
H17	-0.279	-2.186	-0.841
H18	-1.169	0.411	-1.476

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5482	2.5828	2.7816	1.5628	1.5490	1.0975	3.0292	3.4893	2.8302	2.1871	2.1938	1.0966	3.4513	3.0563	3.8691	2.1885	2.1668
C2	2.5482		2.5481	1.5628	3.0768	1.5629	2.7096	1.0971	3.5069	2.1944	3.8288	2.1940	3.5070	1.0971	2.7095	2.1939	3.8283	2.1944
C3	2.5828	2.5481		1.5490	1.5629	2.7817	3.0561	3.4514	1.0966	2.1669	2.1886	3.8692	3.4894	3.0287	1.0975	2.1938	2.1871	2.8306
C4	2.7816	1.5628	1.5490		2.5482	2.5828	2.8302	2.1871	2.1938	1.0975	3.0292	3.4893	3.8691	2.1885	2.1668	1.0966	3.4513	3.0563
C5	1.5628	3.0768	1.5629	2.5482		2.5481	2.1944	3.8288	2.1940	2.7096	1.0971	3.5069	2.1939	3.8283	2.1944	3.5070	1.0971	2.7095
C6	1.5490	1.5629	2.7817	2.5828	2.5481		2.1669	2.1886	3.8692	3.0561	3.4514	1.0966	2.1938	2.1871	2.8306	3.4894	3.0287	1.0975
H7	1.0975	2.7096	3.0561	2.8302	2.1944	2.1669		2.8181	3.8309	2.4764	2.3774	2.5690	1.7685	3.7686	3.7648	3.8985	3.0513	3.0638
H8	3.0292	1.0971	3.4514	2.1871	3.8288	2.1886	2.8181		4.3236	2.3774	4.4087	2.3776	3.9310	1.7705	3.7685	2.6861	4.6846	3.0512
H9	3.4893	3.5069	1.0966	2.1938	2.1940	3.8692	3.8309	4.3236		2.5690	2.3776	4.9505	4.3404	3.9305	1.7685	2.4834	2.6864	3.8989
H10	2.8302	2.1944	2.1669	1.0975	2.7096	3.0561	2.4764	2.3774	2.5690		2.8181	3.8309	3.8985	3.0513	3.0638	1.7685	3.7686	3.7648
H11	2.1871	3.8288	2.1886	3.0292	1.0971	3.4514	2.3774	4.4087	2.3776	2.8181		4.3236	2.6861	4.6846	3.0512	3.9310	1.7705	3.7685
H12	2.1938	2.1940	3.8692	3.4893	3.5069	1.0966	2.5690	2.3776	4.9505	3.8309	4.3236		2.4834	2.6864	3.8989	4.3404	3.9305	1.7685
H13	1.0966	3.5070	3.4894	3.8691	2.1939	2.1938	1.7685	3.9310	4.3404	3.8985	2.6861	2.4834		4.3235	3.8313	4.9505	2.3776	2.5689
H14	3.4513	1.0971	3.0287	2.1885	3.8283	2.1871	3.7686	1.7705	3.9305	3.0513	4.6846	2.6864	4.3235		2.8174	2.3776	4.4076	2.3772
H15	3.0563	2.7095	1.0975	2.1668	2.1944	2.8306	3.7648	3.7685	1.7685	3.0638	3.0512	3.8989	3.8313	2.8174		2.5689	2.3772	2.4771
H16	3.8691	2.1939	2.1938	1.0966	3.5070	3.4894	3.8985	2.6861	2.4834	1.7685	3.9310	4.3404	4.9505	2.3776	2.5689		4.3235	3.8313
H17	2.1885	3.8283	2.1871	3.4513	1.0971	3.0287	3.0513	4.6846	2.6864	3.7686	1.7705	3.9305	2.3776	4.4076	2.3772	4.3235		2.8174
H18	2.1668	2.1944	2.8306	3.0563	2.7095	1.0975	3.0638	3.0512	3.8989	3.7648	3.7685	1.7685	2.5689	2.3772	2.4771	3.8313	2.8174

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.724	C1	C5	H11	109.372
C1	C5	H17	109.486	C1	C6	C3	66.281
C1	C6	H12	110.878	C1	C6	H18	108.715
C2	C4	C3	109.935	C2	C4	H10	109.915
C2	C4	H16	109.931	C2	C5	H11	126.220
C2	C5	H17	126.184	C3	C4	H10	108.718
C3	C4	H16	110.879	C3	C6	H12	171.261
C3	C6	H18	81.239	C4	C2	C5	55.724
C4	C2	H8	109.372	C4	C2	H14	109.486
C4	C3	C6	66.281	C4	C3	H9	110.878
C4	C3	H15	108.715	C5	C1	C6	109.935
C5	C1	H7	109.915	C5	C1	H13	109.931
C5	C2	H8	126.220	C5	C2	H14	126.184
C6	C1	H7	108.718	C6	C1	H13	110.879
C6	C3	H9	171.261	C6	C3	H15	81.239
H7	C1	H13	107.417	H8	C2	H14	107.595
H9	C3	H15	107.417	H10	C4	H16	107.417
H11	C5	H17	107.595	H12	C6	H18	107.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)