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=FULL/6-311G*

	hartrees
Energy at 0K	-235.191553
Energy at 298.15K	-235.206181
HF Energy	-234.246780
Nuclear repulsion energy	256.307794

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3115	2951	0.00
2	A_1g	3063	2901	0.00
3	A_1g	1550	1468	0.00
4	A_1g	1205	1141	0.00
5	A_1g	831	787	0.00
6	A_1g	389	368	0.00
7	A_1u	1404	1330	0.00
8	A_1u	1157	1096	0.00
9	A_1u	1138	1078	0.00
10	A_2g	1363	1291	0.00
11	A_2g	1093	1035	0.00
12	A_2u	3130	2964	125.07
13	A_2u	3063	2901	59.91
14	A_2u	1535	1454	21.68
15	A_2u	1055	999	3.58
16	A_2u	531	503	0.86
17	E_g	3122	2957	0.00
17	E_g	3122	2957	0.00
18	E_g	3063	2901	0.00
18	E_g	3063	2901	0.00
19	E_g	1522	1441	0.00
19	E_g	1522	1441	0.00
20	E_g	1408	1333	0.00
20	E_g	1408	1333	0.00
21	E_g	1322	1253	0.00
21	E_g	1322	1253	0.00
22	E_g	1069	1012	0.00
22	E_g	1069	1012	0.00
23	E_g	804	761	0.00
23	E_g	804	761	0.00
24	E_g	427	405	0.00
24	E_g	427	405	0.00
25	E_u	3116	2951	79.71
25	E_u	3116	2951	79.71
26	E_u	3061	2899	45.88
26	E_u	3061	2899	45.88
27	E_u	1527	1446	8.23
27	E_u	1527	1446	8.23
28	E_u	1405	1330	0.18
28	E_u	1405	1330	0.18
29	E_u	1312	1243	1.49
29	E_u	1312	1243	1.49
30	E_u	931	882	1.71
30	E_u	931	882	1.71
31	E_u	895	847	4.07
31	E_u	895	847	4.07
32	E_u	240	228	0.00
32	E_u	240	228	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38034.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 36022.8 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 MP2=FULL/6-311G*

A	B	C
0.14447	0.14447	0.08263

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.456	0.233
C2	-1.261	0.728	0.233
C3	1.261	0.728	0.233
C4	0.000	1.456	-0.233
C5	-1.261	-0.728	-0.233
C6	1.261	-0.728	-0.233
H7	0.000	-1.513	1.329
H8	-1.310	0.756	1.329
H9	1.310	0.756	1.329
H10	0.000	1.513	-1.329
H11	-1.310	-0.756	-1.329
H12	1.310	-0.756	-1.329
H13	0.000	-2.489	-0.134
H14	-2.156	1.245	-0.134
H15	2.156	1.245	-0.134
H16	0.000	2.489	0.134
H17	-2.156	-1.245	0.134
H18	2.156	-1.245	0.134

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5225	2.5225	2.9497	1.5288	1.5288	1.0980	2.7954	2.7954	3.3546	2.1551	2.1551	1.0957	3.4750	3.4750	3.9467	2.1683	2.1683
C2	2.5225		2.5225	1.5288	1.5288	2.9497	2.7954	1.0980	2.7954	2.1551	2.1551	3.3546	3.4750	1.0957	3.4750	2.1683	2.1683	3.9467
C3	2.5225	2.5225		1.5288	2.9497	1.5288	2.7954	2.7954	1.0980	2.1551	3.3546	2.1551	3.4750	3.4750	1.0957	2.1683	3.9467	2.1683
C4	2.9497	1.5288	1.5288		2.5225	2.5225	3.3546	2.1551	2.1551	1.0980	2.7954	2.7954	3.9467	2.1683	2.1683	1.0957	3.4750	3.4750
C5	1.5288	1.5288	2.9497	2.5225		2.5225	2.1551	2.1551	3.3546	2.7954	1.0980	2.7954	2.1683	2.1683	3.9467	3.4750	1.0957	3.4750
C6	1.5288	2.9497	1.5288	2.5225	2.5225		2.1551	3.3546	2.1551	2.7954	2.7954	1.0980	2.1683	3.9467	2.1683	3.4750	3.4750	1.0957
H7	1.0980	2.7954	2.7954	3.3546	2.1551	2.1551		2.6199	2.6199	4.0271	3.0584	3.0584	1.7588	3.7932	3.7932	4.1764	2.4794	2.4794
H8	2.7954	1.0980	2.7954	2.1551	2.1551	3.3546	2.6199		2.6199	3.0584	3.0584	4.0271	3.7932	1.7588	3.7932	2.4794	2.4794	4.1764
H9	2.7954	2.7954	1.0980	2.1551	3.3546	2.1551	2.6199	2.6199		3.0584	4.0271	3.0584	3.7932	3.7932	1.7588	2.4794	4.1764	2.4794
H10	3.3546	2.1551	2.1551	1.0980	2.7954	2.7954	4.0271	3.0584	3.0584		2.6199	2.6199	4.1764	2.4794	2.4794	1.7588	3.7932	3.7932
H11	2.1551	2.1551	3.3546	2.7954	1.0980	2.7954	3.0584	3.0584	4.0271	2.6199		2.6199	2.4794	2.4794	4.1764	3.7932	1.7588	3.7932
H12	2.1551	3.3546	2.1551	2.7954	2.7954	1.0980	3.0584	4.0271	3.0584	2.6199	2.6199		2.4794	4.1764	2.4794	3.7932	3.7932	1.7588
H13	1.0957	3.4750	3.4750	3.9467	2.1683	2.1683	1.7588	3.7932	3.7932	4.1764	2.4794	2.4794		4.3112	4.3112	4.9854	2.5034	2.5034
H14	3.4750	1.0957	3.4750	2.1683	2.1683	3.9467	3.7932	1.7588	3.7932	2.4794	2.4794	4.1764	4.3112		4.3112	2.5034	2.5034	4.9854
H15	3.4750	3.4750	1.0957	2.1683	3.9467	2.1683	3.7932	3.7932	1.7588	2.4794	4.1764	2.4794	4.3112	4.3112		2.5034	4.9854	2.5034
H16	3.9467	2.1683	2.1683	1.0957	3.4750	3.4750	4.1764	2.4794	2.4794	1.7588	3.7932	3.7932	4.9854	2.5034	2.5034		4.3112	4.3112
H17	2.1683	2.1683	3.9467	3.4750	1.0957	3.4750	2.4794	2.4794	4.1764	3.7932	1.7588	3.7932	2.5034	2.5034	4.9854	4.3112		4.3112
H18	2.1683	3.9467	2.1683	3.4750	3.4750	1.0957	2.4794	4.1764	2.4794	3.7932	3.7932	1.7588	2.5034	4.9854	2.5034	4.3112	4.3112

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.176	C1	C5	H11	109.156
C1	C5	H17	110.319	C1	C6	C3	111.176
C1	C6	H12	109.156	C1	C6	H18	110.319
C2	C4	C3	111.176	C2	C4	H10	109.156
C2	C4	H16	110.319	C2	C5	H11	109.156
C2	C5	H17	110.319	C3	C4	H10	109.156
C3	C4	H16	110.319	C3	C6	H12	109.156
C3	C6	H18	110.319	C4	C2	C5	111.176
C4	C2	H8	109.156	C4	C2	H14	110.319
C4	C3	C6	111.176	C4	C3	H9	109.156
C4	C3	H15	110.319	C5	C1	C6	111.176
C5	C1	H7	109.156	C5	C1	H13	110.319
C5	C2	H8	109.156	C5	C2	H14	110.319
C6	C1	H7	109.156	C6	C1	H13	110.319
C6	C3	H9	109.156	C6	C3	H15	110.319
H7	C1	H13	106.595	H8	C2	H14	106.595
H9	C3	H15	106.595	H10	C4	H16	106.595
H11	C5	H17	106.595	H12	C6	H18	106.595

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-235.181590
Energy at 298.15K	-235.196003
Nuclear repulsion energy	256.788570

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	2979	100.74
2	A	3129	2963	0.00
3	A	3116	2951	5.51
4	A	3083	2920	0.00
5	A	3080	2917	53.28
6	A	3073	2910	0.00
7	A	1561	1479	0.00
8	A	1548	1466	17.06
9	A	1526	1446	0.00
10	A	1409	1334	0.00
11	A	1381	1308	0.22
12	A	1350	1279	0.61
13	A	1326	1255	0.00
14	A	1294	1225	0.00
15	A	1282	1214	0.49
16	A	1088	1031	0.67
17	A	1066	1009	0.00
18	A	961	910	0.00
19	A	921	872	0.01
20	A	836	792	0.00
21	A	796	754	2.69
22	A	470	445	0.00
23	A	435	412	0.35
24	A	293	278	0.00
25	A	142	135	0.05
26	B	3138	2972	50.77
27	B	3129	2963	43.12
28	B	3115	2950	32.56
29	B	3082	2919	64.01
30	B	3070	2908	39.90
31	B	3070	2907	20.70
32	B	1539	1458	7.43
33	B	1536	1454	6.46
34	B	1526	1446	0.67
35	B	1404	1330	0.51
36	B	1400	1325	0.00
37	B	1395	1321	0.07
38	B	1333	1263	2.43
39	B	1197	1134	2.15
40	B	1166	1104	0.06
41	B	1151	1090	0.04
42	B	1135	1075	0.11
43	B	1035	980	2.36
44	B	902	854	2.69
45	B	897	850	1.66
46	B	769	728	2.42
47	B	547	518	0.69
48	B	232	220	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38037.9 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 36025.6 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=FULL/6-311G*

A	B	C
0.14793	0.13977	0.08595

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.211	-0.653	0.396
C2	0.000	1.518	-0.000
C3	1.211	-0.653	-0.396
C4	1.211	0.653	0.396
C5	-0.000	-1.518	-0.000
C6	-1.211	0.653	-0.396
H7	-1.174	-0.419	1.466
H8	-0.271	2.174	0.834
H9	2.141	-1.209	-0.236
H10	1.174	0.419	1.466
H11	0.271	-2.174	0.834
H12	-2.141	1.209	-0.236
H13	-2.141	-1.209	0.237
H14	0.271	2.174	-0.835
H15	1.174	-0.419	-1.466
H16	2.141	1.209	0.237
H17	-0.271	-2.174	-0.835
H18	-1.174	0.419	-1.466

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5170	2.5485	2.7521	1.5398	1.5271	1.0962	3.0113	3.4560	2.8255	2.1684	2.1750	1.0947	3.4206	3.0347	3.8377	2.1702	2.1487
C2	2.5170		2.5170	1.5398	3.0352	1.5399	2.6978	1.0956	3.4746	2.1757	3.7942	2.1758	3.4747	1.0956	2.6977	2.1757	3.7940	2.1757
C3	2.5485	2.5170		1.5271	1.5399	2.7522	3.0346	3.4207	1.0947	2.1487	2.1703	3.8378	3.4561	3.0110	1.0962	2.1750	2.1684	2.8257
C4	2.7521	1.5398	1.5271		2.5170	2.5485	2.8255	2.1684	2.1750	1.0962	3.0113	3.4560	3.8377	2.1702	2.1487	1.0947	3.4206	3.0347
C5	1.5398	3.0352	1.5399	2.5170		2.5170	2.1757	3.7942	2.1758	2.6978	1.0956	3.4746	2.1757	3.7940	2.1757	3.4747	1.0956	2.6977
C6	1.5271	1.5399	2.7522	2.5485	2.5170		2.1487	2.1703	3.8378	3.0346	3.4207	1.0947	2.1750	2.1684	2.8257	3.4561	3.0110	1.0962
H7	1.0962	2.6978	3.0346	2.8255	2.1757	2.1487		2.8174	3.8089	2.4927	2.3590	2.5464	1.7523	3.7554	3.7561	3.8921	3.0309	3.0495
H8	3.0113	1.0956	3.4207	2.1684	3.7942	2.1703	2.8174		4.2902	2.3590	4.3813	2.3608	3.9112	1.7549	3.7553	2.6654	4.6567	3.0308
H9	3.4560	3.4746	1.0947	2.1750	2.1758	3.8378	3.8089	4.2902		2.5464	2.3608	4.9171	4.3075	3.9109	1.7523	2.4638	2.6655	3.8923
H10	2.8255	2.1757	2.1487	1.0962	2.6978	3.0346	2.4927	2.3590	2.5464		2.8174	3.8089	3.8921	3.0309	3.0495	1.7523	3.7554	3.7561
H11	2.1684	3.7942	2.1703	3.0113	1.0956	3.4207	2.3590	4.3813	2.3608	2.8174		4.2902	2.6654	4.6567	3.0308	3.9112	1.7549	3.7553
H12	2.1750	2.1758	3.8378	3.4560	3.4746	1.0947	2.5464	2.3608	4.9171	3.8089	4.2902		2.4638	2.6655	3.8923	4.3075	3.9109	1.7523
H13	1.0947	3.4747	3.4561	3.8377	2.1757	2.1750	1.7523	3.9112	4.3075	3.8921	2.6654	2.4638		4.2902	3.8091	4.9171	2.3609	2.5463
H14	3.4206	1.0956	3.0110	2.1702	3.7940	2.1684	3.7554	1.7549	3.9109	3.0309	4.6567	2.6655	4.2902		2.8170	2.3609	4.3807	2.3589
H15	3.0347	2.6977	1.0962	2.1487	2.1757	2.8257	3.7561	3.7553	1.7523	3.0495	3.0308	3.8923	3.8091	2.8170		2.5463	2.3589	2.4930
H16	3.8377	2.1757	2.1750	1.0947	3.4747	3.4561	3.8921	2.6654	2.4638	1.7523	3.9112	4.3075	4.9171	2.3609	2.5463		4.2902	3.8091
H17	2.1702	3.7940	2.1684	3.4206	1.0956	3.0110	3.0309	4.6567	2.6655	3.7554	1.7549	3.9109	2.3609	4.3807	2.3589	4.2902		2.8170
H18	2.1487	2.1757	2.8257	3.0347	2.6977	1.0962	3.0495	3.0308	3.8923	3.7561	3.7553	1.7523	2.5463	2.3589	2.4930	3.8091	2.8170

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.844	C1	C5	H11	109.574
C1	C5	H17	109.718	C1	C6	C3	66.052
C1	C6	H12	111.036	C1	C6	H18	108.871
C2	C4	C3	110.305	C2	C4	H10	110.114
C2	C4	H16	110.204	C2	C5	H11	126.796
C2	C5	H17	126.777	C3	C4	H10	108.872
C3	C4	H16	111.035	C3	C6	H12	171.253
C3	C6	H18	82.459	C4	C2	C5	55.844
C4	C2	H8	109.574	C4	C2	H14	109.718
C4	C3	C6	66.052	C4	C3	H9	111.036
C4	C3	H15	108.871	C5	C1	C6	110.305
C5	C1	H7	110.114	C5	C1	H13	110.204
C5	C2	H8	126.796	C5	C2	H14	126.777
C6	C1	H7	108.872	C6	C1	H13	111.035
C6	C3	H9	171.253	C6	C3	H15	82.459
H7	C1	H13	106.223	H8	C2	H14	106.427
H9	C3	H15	106.224	H10	C4	H16	106.223
H11	C5	H17	106.427	H12	C6	H18	106.224

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: MP2=FULL/6-311G*

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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12 (Cyclohexane)

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)