CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-274.654246
Energy at 298.15K	-274.671139
HF Energy	-273.320692
Nuclear repulsion energy	332.330364

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	2960	5.36
2	A	3107	2950	32.46
3	A	3104	2947	57.85
4	A	3078	2922	20.87
5	A	3070	2915	0.26
6	A	3068	2913	7.18
7	A	3058	2903	9.60
8	A	1528	1450	0.44
9	A	1513	1436	6.67
10	A	1503	1427	0.04
11	A	1501	1425	0.03
12	A	1408	1337	0.10
13	A	1407	1335	0.82
14	A	1386	1316	0.17
15	A	1333	1266	0.11
16	A	1319	1253	1.57
17	A	1243	1180	0.42
18	A	1231	1168	0.02
19	A	1157	1099	0.11
20	A	1065	1011	0.47
21	A	1052	999	0.01
22	A	976	926	1.49
23	A	870	826	0.42
24	A	857	814	1.49
25	A	760	721	0.01
26	A	512	486	0.18
27	A	407	386	0.00
28	A	308	293	0.00
29	A	177	168	0.00
30	B	3122	2964	81.72
31	B	3113	2955	91.12
32	B	3110	2952	32.92
33	B	3100	2943	6.19
34	B	3072	2917	46.10
35	B	3063	2908	10.85
36	B	3061	2906	22.66
37	B	1522	1445	21.20
38	B	1502	1426	8.47
39	B	1499	1423	1.05
40	B	1407	1335	0.73
41	B	1391	1321	0.20
42	B	1390	1319	0.09
43	B	1363	1294	0.16
44	B	1324	1257	0.85
45	B	1236	1174	0.42
46	B	1220	1158	0.76
47	B	1167	1108	0.50
48	B	1051	998	0.25
49	B	1038	985	0.74
50	B	973	924	2.03
51	B	883	838	0.33
52	B	832	790	3.16
53	B	740	703	1.44
54	B	493	468	0.29
55	B	336	319	0.03
56	B	272	259	0.11
57	B	148	141	0.03

Unscaled Zero Point Vibrational Energy (zpe) 44270.3 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 42030.2 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/cc-pVTZ

A	B	C
0.10736	0.09661	0.05874

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.762
C2	0.734	1.058	0.947
C3	-0.734	-1.058	0.947
C4	0.000	1.548	-0.297
C5	0.000	-1.548	-0.297
C6	0.295	0.700	-1.527
C7	-0.295	-0.700	-1.527
H8	-0.720	0.488	2.415
H9	0.720	-0.488	2.415
H10	1.700	0.668	0.630
H11	-1.700	-0.668	0.630
H12	0.954	1.897	1.603
H13	-0.954	-1.897	1.603
H14	0.313	2.567	-0.511
H15	-0.313	-2.567	-0.511
H16	-1.074	1.589	-0.113
H17	1.074	-1.589	-0.113
H18	1.379	0.628	-1.627
H19	-1.379	-0.628	-1.627
H20	-0.060	1.218	-2.416
H21	0.060	-1.218	-2.416

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		1.5241	1.5241	2.5755	2.5755	3.3753	3.3753	1.0883	1.0883	2.1489	2.1489	2.1292	2.1292	3.4430	3.4430	2.6823	2.6823	3.7115	3.7115	4.3520	4.3520
C2	1.5241		2.5758	1.5247	2.9794	2.5377	3.2046	2.1442	2.1326	1.0894	3.0008	1.0874	3.4660	2.1400	4.0455	2.1620	2.8721	2.6874	3.7321	3.4588	4.1161
C3	1.5241	2.5758		2.9794	1.5247	3.2046	2.5377	2.1326	2.1442	3.0008	1.0894	3.4660	1.0874	4.0455	2.1400	2.8721	2.1620	3.7321	2.6874	4.1161	3.4588
C4	2.5755	1.5247	2.9794		3.0957	1.5228	2.5795	2.9998	3.4669	2.1272	2.9425	2.1544	4.0479	1.0877	4.1327	1.0903	3.3210	2.1247	2.8990	2.1456	3.4848
C5	2.5755	2.9794	1.5247	3.0957		2.5795	1.5228	3.4669	2.9998	2.9425	2.1272	4.0479	2.1544	4.1327	1.0877	3.3210	1.0903	2.8990	2.1247	3.4848	2.1456
C6	3.3753	2.5377	3.2046	1.5228	2.5795		1.5196	4.0766	4.1394	2.5745	3.2410	3.4151	4.2546	2.1258	3.4754	2.1595	2.8013	1.0905	2.1390	1.0883	2.1270
C7	3.3753	3.2046	2.5377	2.5795	1.5228	1.5196		4.1394	4.0766	3.2410	2.5745	4.2546	3.4151	3.4754	2.1258	2.8013	2.1595	2.1390	1.0905	2.1270	1.0883
H8	1.0883	2.1442	2.1326	2.9998	3.4669	4.0766	4.1394		1.7401	3.0133	2.3417	2.3344	2.5301	3.7357	4.2503	2.7808	3.7322	4.5567	4.2447	4.9307	5.1828
H9	1.0883	2.1326	2.1442	3.4669	2.9998	4.1394	4.0766	1.7401		2.3417	3.0133	2.5301	2.3344	4.2503	3.7357	3.7322	2.7808	4.2447	4.5567	5.1828	4.9307
H10	2.1489	1.0894	3.0008	2.1272	2.9425	2.5745	3.2410	3.0133	2.3417		3.6534	1.7362	3.8170	2.6147	3.9773	3.0164	2.4573	2.2797	4.0312	3.5607	3.9400
H11	2.1489	3.0008	1.0894	2.9425	2.1272	3.2410	2.5745	2.3417	3.0133	3.6534		3.8170	1.7362	3.9773	2.6147	2.4573	3.0164	4.0312	2.2797	3.9400	3.5607
H12	2.1292	1.0874	3.4660	2.1544	4.0479	3.4151	4.2546	2.3344	2.5301	1.7362	3.8170		4.2466	2.3087	5.0993	2.6746	3.8876	3.4956	4.7168	4.2002	5.1626
H13	2.1292	3.4660	1.0874	4.0479	2.1544	4.2546	3.4151	2.5301	2.3344	3.8170	1.7362	4.2466		5.0993	2.3087	3.8876	2.6746	4.7168	3.4956	5.1626	4.2002
H14	3.4430	2.1400	4.0455	1.0877	4.1327	2.1258	3.4754	3.7357	4.2503	2.6147	3.9773	2.3087	5.0993		5.1728	1.7428	4.2446	2.4781	3.7838	2.3642	4.2451
H15	3.4430	4.0455	2.1400	4.1327	1.0877	3.4754	2.1258	4.2503	3.7357	3.9773	2.6147	5.0993	2.3087	5.1728		4.2446	1.7428	3.7838	2.4781	4.2451	2.3642
H16	2.6823	2.1620	2.8721	1.0903	3.3210	2.1595	2.8013	2.7808	3.7322	3.0164	2.4573	2.6746	3.8876	1.7428	4.2446		3.8364	3.0379	2.7020	2.5434	3.8037
H17	2.6823	2.8721	2.1620	3.3210	1.0903	2.8013	2.1595	3.7322	2.7808	2.4573	3.0164	3.8876	2.6746	4.2446	1.7428	3.8364		2.7020	3.0379	3.8037	2.5434
H18	3.7115	2.6874	3.7321	2.1247	2.8990	1.0905	2.1390	4.5567	4.2447	2.2797	4.0312	3.4956	4.7168	2.4781	3.7838	3.0379	2.7020		3.0299	1.7435	2.4021
H19	3.7115	3.7321	2.6874	2.8990	2.1247	2.1390	1.0905	4.2447	4.5567	4.0312	2.2797	4.7168	3.4956	3.7838	2.4781	2.7020	3.0379	3.0299		2.4021	1.7435
H20	4.3520	3.4588	4.1161	2.1456	3.4848	1.0883	2.1270	4.9307	5.1828	3.5607	3.9400	4.2002	5.1626	2.3642	4.2451	2.5434	3.8037	1.7435	2.4021		2.4386
H21	4.3520	4.1161	3.4588	3.4848	2.1456	2.1270	1.0883	5.1828	4.9307	3.9400	3.5607	5.1626	4.2002	4.2451	2.3642	3.8037	2.5434	2.4021	1.7435	2.4386

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.295	C1	C2	H10	109.490
C1	C2	H12	108.074	C1	C3	C5	115.295
C1	C3	H11	109.490	C1	C3	H13	108.074
C2	C1	C3	115.346	C2	C1	H8	109.191
C2	C1	H9	108.286	C2	C4	C6	112.757
C2	C4	H14	108.859	C2	C4	H16	110.432
C3	C1	H8	108.286	C3	C1	H9	109.191
C3	C5	C7	112.757	C3	C5	H15	108.859
C3	C5	H17	110.432	C4	C2	H10	107.761
C4	C2	H12	110.008	C4	C6	C7	115.961
C4	C6	H18	107.638	C4	C6	H20	109.389
C5	C3	H11	107.761	C5	C3	H13	110.008
C5	C7	C6	115.961	C5	C7	H19	107.638
C5	C7	H21	109.389	C6	C4	H14	107.881
C6	C4	H16	110.364	C6	C7	H19	108.970
C6	C7	H21	108.162	C7	C5	H15	107.881
C7	C5	H17	110.364	C7	C6	H18	108.970
C7	C6	H20	108.162	H8	C1	H9	106.157
H10	C2	H12	105.803	H11	C3	H13	105.803
H14	C4	H16	106.294	H15	C5	H17	106.294
H18	C6	H20	106.307	H19	C7	H21	106.307

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)