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 QCISD/6-31G*

	hartrees
Energy at 0K	-235.063146
Energy at 298.15K	-235.077783
HF Energy	-234.206696
Nuclear repulsion energy	255.433753

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3091	2943	0.00
2	A_1g	3042	2897	0.00
3	A_1g	1564	1490	0.00
4	A_1g	1223	1164	0.00
5	A_1g	832	792	0.00
6	A_1g	391	372	0.00
7	A_1u	1423	1355	0.00
8	A_1u	1166	1111	0.00
9	A_1u	1142	1088	0.00
10	A_2g	1381	1315	0.00
11	A_2g	1096	1044	0.00
12	A_2u	3100	2952	132.88
13	A_2u	3044	2898	61.59
14	A_2u	1549	1475	14.19
15	A_2u	1069	1018	1.95
16	A_2u	535	509	0.37
17	E_g	3092	2944	0.00
17	E_g	3092	2944	0.00
18	E_g	3042	2896	0.00
18	E_g	3042	2896	0.00
19	E_g	1537	1464	0.00
19	E_g	1537	1464	0.00
20	E_g	1430	1362	0.00
20	E_g	1430	1362	0.00
21	E_g	1326	1263	0.00
21	E_g	1326	1263	0.00
22	E_g	1070	1019	0.00
22	E_g	1070	1019	0.00
23	E_g	816	777	0.00
23	E_g	816	777	0.00
24	E_g	436	415	0.00
24	E_g	436	415	0.00
25	E_u	3088	2940	99.32
25	E_u	3088	2940	99.32
26	E_u	3039	2894	32.35
26	E_u	3039	2894	32.35
27	E_u	1544	1471	3.71
27	E_u	1544	1471	3.71
28	E_u	1424	1356	0.68
28	E_u	1424	1356	0.68
29	E_u	1319	1256	2.33
29	E_u	1319	1256	2.33
30	E_u	942	897	1.71
30	E_u	942	897	1.71
31	E_u	896	853	1.65
31	E_u	896	853	1.65
32	E_u	240	229	0.01
32	E_u	240	229	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38064.0 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 36248.3 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 QCISD/6-31G*

A	B	C
0.14348	0.14348	0.08200

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

Geometric Data calculated at QCISD/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.462	0.232
C2	-1.266	0.731	0.232
C3	1.266	0.731	0.232
C4	0.000	1.462	-0.232
C5	-1.266	-0.731	-0.232
C6	1.266	-0.731	-0.232
H7	0.000	-1.522	1.332
H8	-1.318	0.761	1.332
H9	1.318	0.761	1.332
H10	0.000	1.522	-1.332
H11	-1.318	-0.761	-1.332
H12	1.318	-0.761	-1.332
H13	0.000	-2.497	-0.139
H14	-2.162	1.248	-0.139
H15	2.162	1.248	-0.139
H16	0.000	2.497	0.139
H17	-2.162	-1.248	0.139
H18	2.162	-1.248	0.139

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5320	2.5320	2.9602	1.5335	1.5335	1.1019	2.8084	2.8084	3.3683	2.1616	2.1616	1.0994	3.4870	3.4870	3.9599	2.1749	2.1749
C2	2.5320		2.5320	1.5335	1.5335	2.9602	2.8084	1.1019	2.8084	2.1616	2.1616	3.3683	3.4870	1.0994	3.4870	2.1749	2.1749	3.9599
C3	2.5320	2.5320		1.5335	2.9602	1.5335	2.8084	2.8084	1.1019	2.1616	3.3683	2.1616	3.4870	3.4870	1.0994	2.1749	3.9599	2.1749
C4	2.9602	1.5335	1.5335		2.5320	2.5320	3.3683	2.1616	2.1616	1.1019	2.8084	2.8084	3.9599	2.1749	2.1749	1.0994	3.4870	3.4870
C5	1.5335	1.5335	2.9602	2.5320		2.5320	2.1616	2.1616	3.3683	2.8084	1.1019	2.8084	2.1749	2.1749	3.9599	3.4870	1.0994	3.4870
C6	1.5335	2.9602	1.5335	2.5320	2.5320		2.1616	3.3683	2.1616	2.8084	2.8084	1.1019	2.1749	3.9599	2.1749	3.4870	3.4870	1.0994
H7	1.1019	2.8084	2.8084	3.3683	2.1616	2.1616		2.6355	2.6355	4.0444	3.0677	3.0677	1.7648	3.8096	3.8096	4.1920	2.4848	2.4848
H8	2.8084	1.1019	2.8084	2.1616	2.1616	3.3683	2.6355		2.6355	3.0677	3.0677	4.0444	3.8096	1.7648	3.8096	2.4848	2.4848	4.1920
H9	2.8084	2.8084	1.1019	2.1616	3.3683	2.1616	2.6355	2.6355		3.0677	4.0444	3.0677	3.8096	3.8096	1.7648	2.4848	4.1920	2.4848
H10	3.3683	2.1616	2.1616	1.1019	2.8084	2.8084	4.0444	3.0677	3.0677		2.6355	2.6355	4.1920	2.4848	2.4848	1.7648	3.8096	3.8096
H11	2.1616	2.1616	3.3683	2.8084	1.1019	2.8084	3.0677	3.0677	4.0444	2.6355		2.6355	2.4848	2.4848	4.1920	3.8096	1.7648	3.8096
H12	2.1616	3.3683	2.1616	2.8084	2.8084	1.1019	3.0677	4.0444	3.0677	2.6355	2.6355		2.4848	4.1920	2.4848	3.8096	3.8096	1.7648
H13	1.0994	3.4870	3.4870	3.9599	2.1749	2.1749	1.7648	3.8096	3.8096	4.1920	2.4848	2.4848		4.3249	4.3249	5.0017	2.5124	2.5124
H14	3.4870	1.0994	3.4870	2.1749	2.1749	3.9599	3.8096	1.7648	3.8096	2.4848	2.4848	4.1920	4.3249		4.3249	2.5124	2.5124	5.0017
H15	3.4870	3.4870	1.0994	2.1749	3.9599	2.1749	3.8096	3.8096	1.7648	2.4848	4.1920	2.4848	4.3249	4.3249		2.5124	5.0017	2.5124
H16	3.9599	2.1749	2.1749	1.0994	3.4870	3.4870	4.1920	2.4848	2.4848	1.7648	3.8096	3.8096	5.0017	2.5124	2.5124		4.3249	4.3249
H17	2.1749	2.1749	3.9599	3.4870	1.0994	3.4870	2.4848	2.4848	4.1920	3.8096	1.7648	3.8096	2.5124	2.5124	5.0017	4.3249		4.3249
H18	2.1749	3.9599	2.1749	3.4870	3.4870	1.0994	2.4848	4.1920	2.4848	3.8096	3.8096	1.7648	2.5124	5.0017	2.5124	4.3249	4.3249

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.294	C1	C5	H11	109.114
C1	C5	H17	110.303	C1	C6	C3	111.294
C1	C6	H12	109.114	C1	C6	H18	110.303
C2	C4	C3	111.294	C2	C4	H10	109.114
C2	C4	H16	110.303	C2	C5	H11	109.114
C2	C5	H17	110.303	C3	C4	H10	109.114
C3	C4	H16	110.303	C3	C6	H12	109.114
C3	C6	H18	110.303	C4	C2	C5	111.294
C4	C2	H8	109.114	C4	C2	H14	110.303
C4	C3	C6	111.294	C4	C3	H9	109.114
C4	C3	H15	110.303	C5	C1	C6	111.294
C5	C1	H7	109.114	C5	C1	H13	110.303
C5	C2	H8	109.114	C5	C2	H14	110.303
C6	C1	H7	109.114	C6	C1	H13	110.303
C6	C3	H9	109.114	C6	C3	H15	110.303
H7	C1	H13	106.584	H8	C2	H14	106.584
H9	C3	H15	106.584	H10	C4	H16	106.584
H11	C5	H17	106.584	H12	C6	H18	106.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-235.052802
Energy at 298.15K	-235.067205
Nuclear repulsion energy	255.782232

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	2965	110.71
2	A	3101	2953	0.00
3	A	3085	2938	9.02
4	A	3062	2916	0.00
5	A	3057	2911	51.42
6	A	3051	2905	0.00
7	A	1575	1500	0.00
8	A	1561	1487	10.25
9	A	1541	1467	0.00
10	A	1430	1362	0.00
11	A	1405	1338	0.04
12	A	1371	1306	0.37
13	A	1329	1266	0.00
14	A	1301	1239	0.00
15	A	1288	1227	0.34
16	A	1091	1039	0.35
17	A	1066	1016	0.00
18	A	970	923	0.00
19	A	928	884	0.02
20	A	835	795	0.00
21	A	803	764	1.66
22	A	475	453	0.00
23	A	438	417	0.23
24	A	288	275	0.00
25	A	132	125	0.02
26	B	3106	2958	67.27
27	B	3098	2950	54.53
28	B	3087	2940	38.46
29	B	3061	2915	63.62
30	B	3049	2903	13.40
31	B	3046	2900	25.94
32	B	1556	1481	2.89
33	B	1550	1476	2.23
34	B	1541	1468	0.17
35	B	1419	1352	1.19
36	B	1419	1351	0.21
37	B	1416	1349	1.03
38	B	1337	1273	1.49
39	B	1211	1154	2.32
40	B	1181	1124	0.03
41	B	1154	1099	0.01
42	B	1137	1083	0.01
43	B	1047	997	1.38
44	B	902	859	1.42
45	B	896	853	0.82
46	B	781	744	1.35
47	B	559	532	0.63
48	B	239	228	0.03

Unscaled Zero Point Vibrational Energy (zpe) 38042.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 36227.9 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 QCISD/6-31G*

A	B	C
0.14667	0.13883	0.08500

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.219	-0.659	0.390
C2	0.000	1.523	-0.000
C3	1.219	-0.659	-0.390
C4	1.219	0.659	0.390
C5	-0.000	-1.523	-0.000
C6	-1.219	0.659	-0.390
H7	-1.190	-0.433	1.467
H8	-0.264	2.182	0.839
H9	2.150	-1.217	-0.219
H10	1.190	0.433	1.467
H11	0.264	-2.182	0.839
H12	-2.150	1.217	-0.219
H13	-2.150	-1.216	0.219
H14	0.265	2.182	-0.839
H15	1.191	-0.433	-1.467
H16	2.150	1.216	0.219
H17	-0.265	-2.182	-0.839
H18	-1.191	0.433	-1.467

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5293	2.5594	2.7707	1.5441	1.5315	1.1004	3.0306	3.4681	2.8555	2.1730	2.1804	1.0985	3.4325	3.0505	3.8589	2.1779	2.1544
C2	2.5293		2.5292	1.5441	3.0457	1.5442	2.7191	1.0994	3.4889	2.1812	3.8083	2.1823	3.4889	1.0994	2.7190	2.1823	3.8080	2.1812
C3	2.5594	2.5292		1.5315	1.5442	2.7708	3.0503	3.4326	1.0985	2.1544	2.1780	3.8589	3.4681	3.0303	1.1004	2.1804	2.1730	2.8557
C4	2.7707	1.5441	1.5315		2.5293	2.5594	2.8555	2.1730	2.1804	1.1004	3.0306	3.4681	3.8589	2.1779	2.1544	1.0985	3.4325	3.0505
C5	1.5441	3.0457	1.5442	2.5293		2.5292	2.1812	3.8083	2.1823	2.7191	1.0994	3.4889	2.1823	3.8080	2.1812	3.4889	1.0994	2.7190
C6	1.5315	1.5442	2.7708	2.5594	2.5292		2.1544	2.1780	3.8589	3.0503	3.4326	1.0985	2.1804	2.1730	2.8557	3.4681	3.0303	1.1004
H7	1.1004	2.7191	3.0503	2.8555	2.1812	2.1544		2.8445	3.8225	2.5331	2.3605	2.5460	1.7582	3.7779	3.7784	3.9283	3.0391	3.0588
H8	3.0306	1.0994	3.4326	2.1730	3.8083	2.1780	2.8445		4.3009	2.3605	4.3968	2.3678	3.9358	1.7594	3.7778	2.6728	4.6760	3.0391
H9	3.4681	3.4889	1.0985	2.1804	2.1823	3.8589	3.8225	4.3009		2.5460	2.3678	4.9398	4.3214	3.9355	1.7582	2.4720	2.6730	3.9286
H10	2.8555	2.1812	2.1544	1.1004	2.7191	3.0503	2.5331	2.3605	2.5460		2.8445	3.8225	3.9283	3.0391	3.0588	1.7582	3.7779	3.7784
H11	2.1730	3.8083	2.1780	3.0306	1.0994	3.4326	2.3605	4.3968	2.3678	2.8445		4.3009	2.6728	4.6760	3.0391	3.9358	1.7594	3.7778
H12	2.1804	2.1823	3.8589	3.4681	3.4889	1.0985	2.5460	2.3678	4.9398	3.8225	4.3009		2.4720	2.6730	3.9286	4.3214	3.9355	1.7582
H13	1.0985	3.4889	3.4681	3.8589	2.1823	2.1804	1.7582	3.9358	4.3214	3.9283	2.6728	2.4720		4.3009	3.8228	4.9397	2.3678	2.5460
H14	3.4325	1.0994	3.0303	2.1779	3.8080	2.1730	3.7779	1.7594	3.9355	3.0391	4.6760	2.6730	4.3009		2.8440	2.3678	4.3961	2.3604
H15	3.0505	2.7190	1.1004	2.1544	2.1812	2.8557	3.7784	3.7778	1.7582	3.0588	3.0391	3.9286	3.8228	2.8440		2.5460	2.3604	2.5336
H16	3.8589	2.1823	2.1804	1.0985	3.4889	3.4681	3.9283	2.6728	2.4720	1.7582	3.9358	4.3214	4.9397	2.3678	2.5460		4.3009	3.8228
H17	2.1779	3.8080	2.1730	3.4325	1.0994	3.0303	3.0391	4.6760	2.6730	3.7779	1.7594	3.9355	2.3678	4.3961	2.3604	4.3009		2.8440
H18	2.1544	2.1812	2.8557	3.0505	2.7190	1.1004	3.0588	3.0391	3.9286	3.7784	3.7778	1.7582	2.5460	2.3604	2.5336	3.8228	2.8440

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.973	C1	C5	H11	109.421
C1	C5	H17	109.801	C1	C6	C3	65.852
C1	C6	H12	110.931	C1	C6	H18	108.783
C2	C4	C3	110.643	C2	C4	H10	110.000
C2	C4	H16	110.197	C2	C5	H11	126.866
C2	C5	H17	126.842	C3	C4	H10	108.785
C3	C4	H16	110.931	C3	C6	H12	170.675
C3	C6	H18	83.096	C4	C2	C5	55.973
C4	C2	H8	109.421	C4	C2	H14	109.801
C4	C3	C6	65.852	C4	C3	H9	110.931
C4	C3	H15	108.783	C5	C1	C6	110.643
C5	C1	H7	110.000	C5	C1	H13	110.197
C5	C2	H8	126.866	C5	C2	H14	126.842
C6	C1	H7	108.785	C6	C1	H13	110.931
C6	C3	H9	170.675	C6	C3	H15	83.096
H7	C1	H13	106.178	H8	C2	H14	106.292
H9	C3	H15	106.178	H10	C4	H16	106.178
H11	C5	H17	106.292	H12	C6	H18	106.178

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)