CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-274.802271
Energy at 298.15K	-274.818752
HF Energy	-274.802271
Nuclear repulsion energy	327.316346

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3004	2973	4.55
2	A	2996	2965	26.93
3	A	2989	2958	68.76
4	A	2963	2932	24.43
5	A	2954	2924	0.90
6	A	2952	2922	4.63
7	A	2943	2913	16.20
8	A	1455	1440	0.16
9	A	1438	1423	3.93
10	A	1431	1416	0.00
11	A	1428	1413	0.60
12	A	1349	1335	0.89
13	A	1343	1329	2.44
14	A	1326	1313	2.50
15	A	1273	1260	0.03
16	A	1265	1252	1.41
17	A	1191	1178	0.75
18	A	1174	1162	0.03
19	A	1102	1091	0.08
20	A	1018	1008	0.23
21	A	1002	992	0.01
22	A	928	919	1.46
23	A	827	818	0.00
24	A	818	810	2.14
25	A	726	718	0.03
26	A	501	496	0.31
27	A	383	379	0.00
28	A	298	295	0.01
29	A	169	167	0.01
30	B	3012	2981	98.85
31	B	3001	2970	88.64
32	B	2995	2964	49.51
33	B	2986	2955	8.20
34	B	2956	2925	41.91
35	B	2949	2919	17.37
36	B	2944	2914	24.56
37	B	1449	1434	14.85
38	B	1432	1417	5.71
39	B	1426	1412	0.61
40	B	1347	1333	4.76
41	B	1333	1319	0.34
42	B	1328	1315	1.31
43	B	1303	1289	0.14
44	B	1267	1254	1.61
45	B	1183	1171	0.47
46	B	1167	1155	0.95
47	B	1117	1105	0.34
48	B	1001	991	0.23
49	B	993	983	0.51
50	B	934	924	1.81
51	B	843	834	0.26
52	B	796	788	2.95
53	B	710	703	1.32
54	B	470	465	0.41
55	B	322	319	0.08
56	B	267	264	0.14
57	B	106	105	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42439.7 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 42002.6 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 PBEPBE/6-31G(2df,p)

A	B	C
0.10338	0.09436	0.05662

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.779
C2	0.711	1.105	0.969
C3	-0.711	-1.105	0.969
C4	0.000	1.579	-0.313
C5	0.000	-1.579	-0.313
C6	0.305	0.705	-1.543
C7	-0.305	-0.705	-1.543
H8	-0.747	0.464	2.448
H9	0.747	-0.464	2.448
H10	1.723	0.760	0.684
H11	-1.723	-0.760	0.684
H12	0.875	1.965	1.641
H13	-0.875	-1.965	1.641
H14	0.330	2.609	-0.539
H15	-0.330	-2.609	-0.539
H16	-1.093	1.643	-0.149
H17	1.093	-1.643	-0.149
H18	1.406	0.622	-1.638
H19	-1.406	-0.622	-1.638
H20	-0.036	1.229	-2.455
H21	0.036	-1.229	-2.455

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		1.5432	1.5432	2.6212	2.6212	3.4097	3.4097	1.1052	1.1052	2.1780	2.1780	2.1555	2.1555	3.5051	3.5051	2.7587	2.7587	3.7465	3.7465	4.4082	4.4082
C2	1.5432		2.6276	1.5413	3.0584	2.5763	3.2588	2.1732	2.1564	1.1062	3.0796	1.1042	3.5202	2.1638	4.1410	2.1897	2.9908	2.7408	3.7761	3.5065	4.1980
C3	1.5432	2.6276		3.0584	1.5413	3.2588	2.5763	2.1564	2.1732	3.0796	1.1062	3.5202	1.1042	4.1410	2.1638	2.9908	2.1897	3.7761	2.7408	4.1980	3.5065
C4	2.6212	1.5413	3.0584		3.1585	1.5397	2.6121	3.0699	3.5155	2.1532	3.0719	2.1763	4.1412	1.1045	4.2072	1.1068	3.4063	2.1556	2.9285	2.1700	3.5317
C5	2.6212	3.0584	1.5413	3.1585		2.6121	1.5397	3.5155	3.0699	3.0719	2.1532	4.1412	2.1763	4.2072	1.1045	3.4063	1.1068	2.9285	2.1556	3.5317	2.1700
C6	3.4097	2.5763	3.2588	1.5397	2.6121		1.5360	4.1345	4.1823	2.6415	3.3501	3.4723	4.3203	2.1531	3.5205	2.1857	2.8417	1.1076	2.1670	1.1052	2.1546
C7	3.4097	3.2588	2.5763	2.6121	1.5397	1.5360		4.1823	4.1345	3.3501	2.6415	4.3203	3.4723	3.5205	2.1531	2.8417	2.1857	2.1670	1.1076	2.1546	1.1052
H8	1.1052	2.1732	2.1564	3.0699	3.5155	4.1345	4.1823		1.7592	3.0492	2.3582	2.3522	2.5631	3.8311	4.3057	2.8729	3.8171	4.6208	4.2788	5.0123	5.2455
H9	1.1052	2.1564	2.1732	3.5155	3.0699	4.1823	4.1345	1.7592		2.3582	3.0492	2.5631	2.3522	4.3057	3.8311	3.8171	2.8729	4.2788	4.6208	5.2455	5.0123
H10	2.1780	1.1062	3.0796	2.1532	3.0719	2.6415	3.3501	3.0492	2.3582		3.7665	1.7571	3.8849	2.6186	4.1304	3.0666	2.6203	2.3483	4.1343	3.6290	4.0812
H11	2.1780	3.0796	1.1062	3.0719	2.1532	3.3501	2.6415	2.3582	3.0492	3.7665		3.8849	1.7571	4.1304	2.6186	2.6203	3.0666	4.1343	2.3483	4.0812	3.6290
H12	2.1555	1.1042	3.5202	2.1763	4.1412	3.4723	4.3203	2.3522	2.5631	1.7571	3.8849		4.3022	2.3378	5.2083	2.6802	4.0338	3.5833	4.7592	4.2603	5.2616
H13	2.1555	3.5202	1.1042	4.1412	2.1763	4.3203	3.4723	2.5631	2.3522	3.8849	1.7571	4.3022		5.2083	2.3378	4.0338	2.6802	4.7592	3.5833	5.2616	4.2603
H14	3.5051	2.1638	4.1410	1.1045	4.2072	2.1531	3.5205	3.8311	4.3057	2.6186	4.1304	2.3378	5.2083		5.2594	1.7631	4.3372	2.5127	3.8287	2.3893	4.2997
H15	3.5051	4.1410	2.1638	4.2072	1.1045	3.5205	2.1531	4.3057	3.8311	4.1304	2.6186	5.2083	2.3378	5.2594		4.3372	1.7631	3.8287	2.5127	4.2997	2.3893
H16	2.7587	2.1897	2.9908	1.1068	3.4063	2.1857	2.8417	2.8729	3.8171	3.0666	2.6203	2.6802	4.0338	1.7631	4.3372		3.9461	3.0821	2.7283	2.5694	3.8518
H17	2.7587	2.9908	2.1897	3.4063	1.1068	2.8417	2.1857	3.8171	2.8729	2.6203	3.0666	4.0338	2.6802	4.3372	1.7631	3.9461		2.7283	3.0821	3.8518	2.5694
H18	3.7465	2.7408	3.7761	2.1556	2.9285	1.1076	2.1670	4.6208	4.2788	2.3483	4.1343	3.5833	4.7592	2.5127	3.8287	3.0821	2.7283		3.0740	1.7646	2.4430
H19	3.7465	3.7761	2.7408	2.9285	2.1556	2.1670	1.1076	4.2788	4.6208	4.1343	2.3483	4.7592	3.5833	3.8287	2.5127	2.7283	3.0821	3.0740		2.4430	1.7646
H20	4.4082	3.5065	4.1980	2.1700	3.5317	1.1052	2.1546	5.0123	5.2455	3.6290	4.0812	4.2603	5.2616	2.3893	4.2997	2.5694	3.8518	1.7646	2.4430		2.4591
H21	4.4082	4.1980	3.5065	3.5317	2.1700	2.1546	1.1052	5.2455	5.0123	4.0812	3.6290	5.2616	4.2603	4.2997	2.3893	3.8518	2.5694	2.4430	1.7646	2.4591

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.374	C1	C2	H10	109.478
C1	C2	H12	107.859	C1	C3	C5	116.374
C1	C3	H11	109.478	C1	C3	H13	107.859
C2	C1	C3	116.714	C2	C1	H8	109.165
C2	C1	H9	107.877	C2	C4	C6	113.476
C2	C4	H14	108.605	C2	C4	H16	110.488
C3	C1	H8	107.877	C3	C1	H9	109.165
C3	C5	C7	113.476	C3	C5	H15	108.605
C3	C5	H17	110.488	C4	C2	H10	107.703
C4	C2	H12	109.585	C4	C6	C7	116.261
C4	C6	H18	107.914	C4	C6	H20	109.154
C5	C3	H11	107.703	C5	C3	H13	109.585
C5	C7	C6	116.261	C5	C7	H19	107.914
C5	C7	H21	109.154	C6	C4	H14	107.898
C6	C4	H16	110.281	C6	C7	H19	109.031
C6	C7	H21	108.216	C7	C5	H15	107.898
C7	C5	H17	110.281	C7	C6	H18	109.031
C7	C6	H20	108.216	H8	C1	H9	105.478
H10	C2	H12	105.289	H11	C3	H13	105.289
H14	C4	H16	105.752	H15	C5	H17	105.752
H18	C6	H20	105.769	H19	C7	H21	105.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	C	-0.203
3	C	-0.203
4	C	-0.205
5	C	-0.205
6	C	-0.201
7	C	-0.201
8	H	0.105
9	H	0.105
10	H	0.103
11	H	0.103
12	H	0.101
13	H	0.101
14	H	0.102
15	H	0.102
16	H	0.101
17	H	0.101
18	H	0.102
19	H	0.102
20	H	0.100
21	H	0.100

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	-0.003	0.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.984	-0.118	0.000
y	-0.118	-46.078	0.000
z	0.000	0.000	-46.436

Traceless
	x	y	z
x	0.273	-0.118	0.000
y	-0.118	0.132	0.000
z	0.000	0.000	-0.405

Polar
3z²-r²	-0.810
x²-y²	0.094
xy	-0.118
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.042	0.426	0.000
y	0.426	11.581	0.000
z	0.000	0.000	11.957

<r²> (average value of r²) Å²

<r²>	230.179
(<r²>)^1/2	15.172

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)