CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-274.441931
Energy at 298.15K	-274.458779
HF Energy	-273.313644
Nuclear repulsion energy	329.729538

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 CCD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	2947	4.13
2	A	3099	2938	30.16
3	A	3092	2932	74.87
4	A	3067	2907	18.63
5	A	3057	2898	2.35
6	A	3053	2894	19.72
7	A	3049	2890	16.68
8	A	1538	1458	0.24
9	A	1522	1443	4.38
10	A	1517	1438	0.37
11	A	1510	1431	0.01
12	A	1441	1366	0.25
13	A	1431	1357	1.38
14	A	1411	1337	1.24
15	A	1337	1267	0.00
16	A	1326	1257	1.65
17	A	1256	1191	0.73
18	A	1242	1177	0.14
19	A	1149	1089	0.03
20	A	1073	1018	0.14
21	A	1044	990	0.02
22	A	983	932	1.20
23	A	868	823	0.03
24	A	853	809	0.95
25	A	754	714	0.00
26	A	511	485	0.05
27	A	403	382	0.00
28	A	307	291	0.00
29	A	166	157	0.00
30	B	3115	2953	125.10
31	B	3105	2944	111.10
32	B	3099	2938	41.78
33	B	3088	2927	12.13
34	B	3060	2901	44.79
35	B	3053	2894	24.05
36	B	3048	2889	20.69
37	B	1532	1452	14.92
38	B	1516	1438	6.80
39	B	1509	1431	0.24
40	B	1431	1357	1.82
41	B	1424	1350	0.00
42	B	1414	1341	0.50
43	B	1383	1311	0.14
44	B	1331	1261	0.90
45	B	1251	1186	0.66
46	B	1231	1167	1.15
47	B	1161	1100	0.21
48	B	1053	998	0.29
49	B	1035	982	0.44
50	B	983	932	2.08
51	B	885	839	0.20
52	B	829	785	1.58
53	B	742	703	0.77
54	B	497	471	0.08
55	B	333	316	0.00
56	B	274	260	0.01
57	B	132	125	0.03

Unscaled Zero Point Vibrational Energy (zpe) 44339.7 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 42034.0 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 CCD/TZVP

A	B	C
0.10566	0.09502	0.05766

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

Geometric Data calculated at CCD/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.775
C2	0.731	1.076	0.958
C3	-0.731	-1.076	0.958
C4	0.000	1.559	-0.303
C5	0.000	-1.559	-0.303
C6	0.300	0.704	-1.541
C7	-0.300	-0.704	-1.541
H8	-0.730	0.483	2.434
H9	0.730	-0.483	2.434
H10	1.715	0.702	0.659
H11	-1.715	-0.702	0.659
H12	0.923	1.927	1.619
H13	-0.923	-1.927	1.619
H14	0.315	2.583	-0.520
H15	-0.315	-2.583	-0.520
H16	-1.081	1.600	-0.124
H17	1.081	-1.600	-0.124
H18	1.388	0.631	-1.647
H19	-1.388	-0.631	-1.647
H20	-0.062	1.227	-2.432
H21	0.062	-1.227	-2.432

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.5361	1.5361	2.5980	2.5980	3.4036	3.4036	1.0949	1.0949	2.1637	2.1637	2.1418	2.1418	3.4701	3.4701	2.7083	2.7083	3.7464	3.7464	4.3835	4.3835
C2	1.5361		2.6015	1.5356	3.0112	2.5634	3.2370	2.1592	2.1460	1.0951	3.0386	1.0937	3.4908	2.1519	4.0829	2.1742	2.9076	2.7231	3.7671	3.4853	4.1533
C3	1.5361	2.6015		3.0112	1.5356	3.2370	2.5634	2.1460	2.1592	3.0386	1.0951	3.4908	1.0937	4.0829	2.1519	2.9076	2.1742	3.7671	2.7231	4.1533	3.4853
C4	2.5980	1.5356	3.0112		3.1175	1.5337	2.5969	3.0298	3.4912	2.1451	2.9959	2.1633	4.0855	1.0937	4.1598	1.0961	3.3432	2.1431	2.9204	2.1559	3.5070
C5	2.5980	3.0112	1.5356	3.1175		2.5969	1.5337	3.4912	3.0298	2.9959	2.1451	4.0855	2.1633	4.1598	1.0937	3.3432	1.0961	2.9204	2.1431	3.5070	2.1559
C6	3.4036	2.5634	3.2370	1.5337	2.5969		1.5309	4.1117	4.1703	2.6158	3.2976	3.4447	4.2895	2.1387	3.4972	2.1714	2.8157	1.0965	2.1550	1.0946	2.1406
C7	3.4036	3.2370	2.5634	2.5969	1.5337	1.5309		4.1703	4.1117	3.2976	2.6158	4.2895	3.4447	3.4972	2.1387	2.8157	2.1714	2.1550	1.0965	2.1406	1.0946
H8	1.0949	2.1592	2.1460	3.0298	3.4912	4.1117	4.1703		1.7500	3.0294	2.3502	2.3409	2.5504	3.7719	4.2773	2.8128	3.7623	4.5996	4.2803	4.9677	5.2179
H9	1.0949	2.1460	2.1592	3.4912	3.0298	4.1703	4.1117	1.7500		2.3502	3.0294	2.5504	2.3409	4.2773	3.7719	3.7623	2.8128	4.2803	4.5996	5.2179	4.9677
H10	2.1637	1.0951	3.0386	2.1451	2.9959	2.6158	3.2976	3.0294	2.3502		3.7063	1.7466	3.8454	2.6253	4.0373	3.0391	2.5123	2.3292	4.0893	3.6038	4.0010
H11	2.1637	3.0386	1.0951	2.9959	2.1451	3.2976	2.6158	2.3502	3.0294	3.7063		3.8454	1.7466	4.0373	2.6253	2.5123	3.0391	4.0893	2.3292	4.0010	3.6038
H12	2.1418	1.0937	3.4908	2.1633	4.0855	3.4447	4.2895	2.3409	2.5504	1.7466	3.8454		4.2722	2.3184	5.1424	2.6752	3.9367	3.5435	4.7482	4.2272	5.2056
H13	2.1418	3.4908	1.0937	4.0855	2.1633	4.2895	3.4447	2.5504	2.3409	3.8454	1.7466	4.2722		5.1424	2.3184	3.9367	2.6752	4.7482	3.5435	5.2056	4.2272
H14	3.4701	2.1519	4.0829	1.0937	4.1598	2.1387	3.4972	3.7719	4.2773	2.6253	4.0373	2.3184	5.1424		5.2052	1.7524	4.2714	2.4968	3.8084	2.3746	4.2712
H15	3.4701	4.0829	2.1519	4.1598	1.0937	3.4972	2.1387	4.2773	3.7719	4.0373	2.6253	5.1424	2.3184	5.2052		4.2714	1.7524	3.8084	2.4968	4.2712	2.3746
H16	2.7083	2.1742	2.9076	1.0961	3.3432	2.1714	2.8157	2.8128	3.7623	3.0391	2.5123	2.6752	3.9367	1.7524	4.2714		3.8613	3.0583	2.7187	2.5508	3.8245
H17	2.7083	2.9076	2.1742	3.3432	1.0961	2.8157	2.1714	3.7623	2.8128	2.5123	3.0391	3.9367	2.6752	4.2714	1.7524	3.8613		2.7187	3.0583	3.8245	2.5508
H18	3.7464	2.7231	3.7671	2.1431	2.9204	1.0965	2.1550	4.5996	4.2803	2.3292	4.0893	3.5435	4.7482	2.4968	3.8084	3.0583	2.7187		3.0504	1.7537	2.4149
H19	3.7464	3.7671	2.7231	2.9204	2.1431	2.1550	1.0965	4.2803	4.5996	4.0893	2.3292	4.7482	3.5435	3.8084	2.4968	2.7187	3.0583	3.0504		2.4149	1.7537
H20	4.3835	3.4853	4.1533	2.1559	3.5070	1.0946	2.1406	4.9677	5.2179	3.6038	4.0010	4.2272	5.2056	2.3746	4.2712	2.5508	3.8245	1.7537	2.4149		2.4575
H21	4.3835	4.1533	3.4853	3.5070	2.1559	2.1406	1.0946	5.2179	4.9677	4.0010	3.6038	5.2056	4.2272	4.2712	2.3746	3.8245	2.5508	2.4149	1.7537	2.4575

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.509	C1	C2	H10	109.496
C1	C2	H12	107.878	C1	C3	C5	115.509
C1	C3	H11	109.496	C1	C3	H13	107.878
C2	C1	C3	115.731	C2	C1	H8	109.157
C2	C1	H9	108.138	C2	C4	C6	113.266
C2	C4	H14	108.690	C2	C4	H16	110.288
C3	C1	H8	108.138	C3	C1	H9	109.157
C3	C5	C7	113.266	C3	C5	H15	108.690
C3	C5	H17	110.288	C4	C2	H10	108.087
C4	C2	H12	109.574	C4	C6	C7	115.862
C4	C6	H18	107.986	C4	C6	H20	109.075
C5	C3	H11	108.087	C5	C3	H13	109.574
C5	C7	C6	115.862	C5	C7	H19	107.986
C5	C7	H21	109.075	C6	C4	H14	107.804
C6	C4	H16	110.206	C6	C7	H19	109.098
C6	C7	H21	108.086	C7	C5	H15	107.804
C7	C5	H17	110.206	C7	C6	H18	109.098
C7	C6	H20	108.086	H8	C1	H9	106.103
H10	C2	H12	105.875	H11	C3	H13	105.875
H14	C4	H16	106.306	H15	C5	H17	106.306
H18	C6	H20	106.330	H19	C7	H21	106.330

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: CCD/TZVP

States and conformations

	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 C7H14 (cycloheptane)

using model chemistry: CCD/TZVP

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)