CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-275.129107
Energy at 298.15K	-275.145911
HF Energy	-275.129107
Nuclear repulsion energy	328.997833

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	2956	8.45
2	A	3094	2947	35.86
3	A	3086	2940	73.91
4	A	3060	2915	28.74
5	A	3049	2904	3.88
6	A	3045	2901	13.75
7	A	3034	2890	23.53
8	A	1519	1447	0.40
9	A	1506	1435	8.61
10	A	1493	1422	0.01
11	A	1491	1420	0.38
12	A	1412	1345	0.00
13	A	1407	1340	0.61
14	A	1389	1323	1.20
15	A	1322	1259	0.11
16	A	1312	1250	1.57
17	A	1245	1186	0.28
18	A	1233	1175	0.25
19	A	1140	1086	0.03
20	A	1063	1012	0.50
21	A	1036	986	0.01
22	A	969	923	1.86
23	A	859	819	0.16
24	A	847	806	1.97
25	A	744	709	0.02
26	A	518	493	0.17
27	A	404	385	0.00
28	A	311	296	0.00
29	A	172	164	0.00
30	B	3109	2961	116.70
31	B	3098	2951	128.22
32	B	3091	2945	44.24
33	B	3083	2937	12.46
34	B	3052	2907	52.55
35	B	3046	2902	40.62
36	B	3034	2891	33.46
37	B	1512	1441	25.34
38	B	1494	1424	8.72
39	B	1490	1420	2.46
40	B	1407	1340	0.36
41	B	1401	1334	0.34
42	B	1392	1326	0.67
43	B	1359	1294	0.20
44	B	1320	1258	0.94
45	B	1240	1182	0.66
46	B	1214	1157	1.11
47	B	1156	1101	0.31
48	B	1043	994	0.53
49	B	1030	981	0.62
50	B	971	925	2.54
51	B	876	834	0.35
52	B	822	783	3.29
53	B	738	703	1.50
54	B	497	474	0.16
55	B	339	323	0.01
56	B	271	259	0.07
57	B	120	115	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44032.9 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 41945.7 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 wB97X-D/cc-pVDZ

A	B	C
0.10481	0.09494	0.05726

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.772
C2	0.713	1.097	0.968
C3	-0.713	-1.097	0.968
C4	0.000	1.564	-0.312
C5	0.000	-1.564	-0.312
C6	0.312	0.701	-1.542
C7	-0.312	-0.701	-1.542
H8	-0.740	0.466	2.435
H9	0.740	-0.466	2.435
H10	1.721	0.761	0.692
H11	-1.721	-0.761	0.692
H12	0.865	1.950	1.639
H13	-0.865	-1.950	1.639
H14	0.312	2.590	-0.537
H15	-0.312	-2.590	-0.537
H16	-1.085	1.611	-0.147
H17	1.085	-1.611	-0.147
H18	1.400	0.592	-1.631
H19	-1.400	-0.592	-1.631
H20	-0.029	1.210	-2.451
H21	0.029	-1.210	-2.451

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		1.5359	1.5359	2.6056	2.6056	3.4012	3.4012	1.0972	1.0972	2.1696	2.1696	2.1376	2.1376	3.4841	3.4841	2.7305	2.7305	3.7271	3.7271	4.3926	4.3926
C2	1.5359		2.6169	1.5373	3.0378	2.5719	3.2525	2.1585	2.1443	1.0985	3.0743	1.0957	3.4967	2.1572	4.1127	2.1769	2.9523	2.7352	3.7510	3.4995	4.1805
C3	1.5359	2.6169		3.0378	1.5373	3.2525	2.5719	2.1443	2.1585	3.0743	1.0985	3.4967	1.0957	4.1127	2.1572	2.9523	2.1769	3.7510	2.7352	4.1805	3.4995
C4	2.6056	1.5373	3.0378		3.1277	1.5343	2.5955	3.0489	3.4948	2.1485	3.0617	2.1686	4.1112	1.0963	4.1720	1.0989	3.3591	2.1549	2.8891	2.1677	3.5026
C5	2.6056	3.0378	1.5373	3.1277		2.5955	1.5343	3.4948	3.0489	3.0617	2.1485	4.1112	2.1686	4.1720	1.0963	3.3591	1.0989	2.8891	2.1549	3.5026	2.1677
C6	3.4012	2.5719	3.2525	1.5343	2.5955		1.5338	4.1196	4.1659	2.6418	3.3553	3.4614	4.3041	2.1403	3.4971	2.1738	2.8081	1.0970	2.1467	1.0962	2.1347
C7	3.4012	3.2525	2.5719	2.5955	1.5343	1.5338		4.1659	4.1196	3.3553	2.6418	4.3041	3.4614	3.4971	2.1403	2.8081	2.1738	2.1467	1.0970	2.1347	1.0962
H8	1.0972	2.1585	2.1443	3.0489	3.4948	4.1196	4.1659		1.7491	3.0297	2.3462	2.3261	2.5474	3.8010	4.2845	2.8450	3.7830	4.5960	4.2527	4.9923	5.2217
H9	1.0972	2.1443	2.1585	3.4948	3.0489	4.1659	4.1196	1.7491		2.3462	3.0297	2.5474	2.3261	4.2845	3.8010	3.7830	2.8450	4.2527	4.5960	5.2217	4.9923
H10	2.1696	1.0985	3.0743	2.1485	3.0617	2.6418	3.3553	3.0297	2.3462		3.7635	1.7447	3.8643	2.6162	4.1078	3.0502	2.5946	2.3514	4.1191	3.6250	4.0773
H11	2.1696	3.0743	1.0985	3.0617	2.1485	3.3553	2.6418	2.3462	3.0297	3.7635		3.8643	1.7447	4.1078	2.6162	2.5946	3.0502	4.1191	2.3514	4.0773	3.6250
H12	2.1376	1.0957	3.4967	2.1686	4.1112	3.4614	4.3041	2.3261	2.5474	1.7447	3.8643		4.2669	2.3342	5.1707	2.6661	3.9897	3.5807	4.7205	4.2506	5.2352
H13	2.1376	3.4967	1.0957	4.1112	2.1686	4.3041	3.4614	2.5474	2.3261	3.8643	1.7447	4.2669		5.1707	2.3342	3.9897	2.6661	4.7205	3.5807	5.2352	4.2506
H14	3.4841	2.1572	4.1127	1.0963	4.1720	2.1403	3.4971	3.8010	4.2845	2.6162	4.1078	2.3342	5.1707		5.2184	1.7505	4.2896	2.5248	3.7756	2.3840	4.2645
H15	3.4841	4.1127	2.1572	4.1720	1.0963	3.4971	2.1403	4.2845	3.8010	4.1078	2.6162	5.1707	2.3342	5.2184		4.2896	1.7505	3.7756	2.5248	4.2645	2.3840
H16	2.7305	2.1769	2.9523	1.0989	3.3591	2.1738	2.8081	2.8450	3.7830	3.0502	2.5946	2.6661	3.9897	1.7505	4.2896		3.8847	3.0686	2.6745	2.5657	3.8085
H17	2.7305	2.9523	2.1769	3.3591	1.0989	2.8081	2.1738	3.7830	2.8450	2.5946	3.0502	3.9897	2.6661	4.2896	1.7505	3.8847		2.6745	3.0686	3.8085	2.5657
H18	3.7271	2.7352	3.7510	2.1549	2.8891	1.0970	2.1467	4.5960	4.2527	2.3514	4.1191	3.5807	4.7205	2.5248	3.7756	3.0686	2.6745		3.0396	1.7591	2.4080
H19	3.7271	3.7510	2.7352	2.8891	2.1549	2.1467	1.0970	4.2527	4.5960	4.1191	2.3514	4.7205	3.5807	3.7756	2.5248	2.6745	3.0686	3.0396		2.4080	1.7591
H20	4.3926	3.4995	4.1805	2.1677	3.5026	1.0962	2.1347	4.9923	5.2217	3.6250	4.0773	4.2506	5.2352	2.3840	4.2645	2.5657	3.8085	1.7591	2.4080		2.4208
H21	4.3926	4.1805	3.4995	3.5026	2.1677	2.1347	1.0962	5.2217	4.9923	4.0773	3.6250	5.2352	4.2506	4.2645	2.3840	3.8085	2.5657	2.4080	1.7591	2.4208

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.959	C1	C2	H10	109.771
C1	C2	H12	107.458	C1	C3	C5	115.959
C1	C3	H11	109.771	C1	C3	H13	107.458
C2	C1	C3	116.840	C2	C1	H8	108.984
C2	C1	H9	107.888	C2	C4	C6	113.720
C2	C4	H14	108.841	C2	C4	H16	110.227
C3	C1	H8	107.888	C3	C1	H9	108.984
C3	C5	C7	113.720	C3	C5	H15	108.841
C3	C5	H17	110.227	C4	C2	H10	108.044
C4	C2	H12	109.764	C4	C6	C7	115.554
C4	C6	H18	108.822	C4	C6	H20	109.866
C5	C3	H11	108.044	C5	C3	H13	109.764
C5	C7	C6	115.554	C5	C7	H19	108.822
C5	C7	H21	109.866	C6	C4	H14	107.742
C6	C4	H16	110.189	C6	C7	H19	108.227
C6	C7	H21	107.350	C7	C5	H15	107.742
C7	C5	H17	110.189	C7	C6	H18	108.227
C7	C6	H20	107.350	H8	C1	H9	105.708
H10	C2	H12	105.335	H11	C3	H13	105.335
H14	C4	H16	105.775	H15	C5	H17	105.775
H18	C6	H20	106.653	H19	C7	H21	106.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.407
2	C	-0.251
3	C	-0.251
4	C	-0.213
5	C	-0.213
6	C	-0.333
7	C	-0.333
8	H	0.148
9	H	0.148
10	H	0.140
11	H	0.140
12	H	0.144
13	H	0.144
14	H	0.142
15	H	0.142
16	H	0.144
17	H	0.144
18	H	0.142
19	H	0.142
20	H	0.142
21	H	0.142

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	-0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.745	-0.143	0.000
y	-0.143	-46.704	0.000
z	0.000	0.000	-47.160

Traceless
	x	y	z
x	0.187	-0.143	0.000
y	-0.143	0.249	0.000
z	0.000	0.000	-0.436

Polar
3z²-r²	-0.872
x²-y²	-0.042
xy	-0.143
xz	0.000
yz	0.000

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

	x	y	z
x	10.580	0.394	0.000
y	0.394	11.852	0.000
z	0.000	0.000	12.231

<r²> (average value of r²) Å²

<r²>	228.414
(<r²>)^1/2	15.113

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)