CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/TZVP

	hartrees
Energy at 0K	-274.574653
Energy at 298.15K	-274.591495
HF Energy	-273.313638
Nuclear repulsion energy	329.843777

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 CCSD=FULL/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	2935	3.86
2	A	3088	2926	33.20
3	A	3081	2920	76.87
4	A	3058	2897	18.38
5	A	3047	2887	2.26
6	A	3043	2883	20.18
7	A	3039	2879	14.86
8	A	1536	1455	0.22
9	A	1520	1440	4.28
10	A	1515	1435	0.37
11	A	1508	1429	0.01
12	A	1439	1363	0.26
13	A	1429	1354	1.45
14	A	1408	1335	1.23
15	A	1335	1265	0.00
16	A	1325	1256	1.62
17	A	1255	1189	0.73
18	A	1241	1176	0.12
19	A	1148	1088	0.03
20	A	1073	1017	0.14
21	A	1043	988	0.02
22	A	983	931	1.17
23	A	867	821	0.03
24	A	853	808	0.94
25	A	753	713	0.00
26	A	511	484	0.05
27	A	403	381	0.00
28	A	307	290	0.00
29	A	166	157	0.00
30	B	3104	2941	130.11
31	B	3094	2932	118.01
32	B	3088	2926	40.09
33	B	3077	2915	12.17
34	B	3051	2890	42.96
35	B	3043	2884	23.06
36	B	3038	2878	20.54
37	B	1530	1450	14.84
38	B	1514	1435	6.72
39	B	1507	1428	0.25
40	B	1429	1354	1.85
41	B	1421	1347	0.00
42	B	1412	1338	0.49
43	B	1381	1308	0.13
44	B	1330	1260	0.89
45	B	1250	1184	0.65
46	B	1230	1165	1.12
47	B	1159	1098	0.20
48	B	1052	997	0.28
49	B	1034	980	0.44
50	B	982	931	2.04
51	B	884	837	0.20
52	B	827	784	1.57
53	B	741	702	0.77
54	B	496	470	0.08
55	B	333	316	0.00
56	B	273	259	0.01
57	B	133	126	0.03

Unscaled Zero Point Vibrational Energy (zpe) 44240.4 cm^-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 41917.8 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 CCSD=FULL/TZVP

A	B	C
0.10580	0.09505	0.05772

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

Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.775
C2	0.732	1.074	0.958
C3	-0.732	-1.074	0.958
C4	0.000	1.558	-0.302
C5	0.000	-1.558	-0.302
C6	0.299	0.704	-1.541
C7	-0.299	-0.704	-1.541
H8	-0.729	0.484	2.433
H9	0.729	-0.484	2.433
H10	1.715	0.697	0.656
H11	-1.715	-0.697	0.656
H12	0.927	1.924	1.617
H13	-0.927	-1.924	1.617
H14	0.313	2.583	-0.519
H15	-0.313	-2.583	-0.519
H16	-1.080	1.597	-0.122
H17	1.080	-1.597	-0.122
H18	1.388	0.632	-1.647
H19	-1.388	-0.632	-1.647
H20	-0.063	1.227	-2.432
H21	0.063	-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		1.5356	1.5356	2.5967	2.5967	3.4034	3.4034	1.0947	1.0947	2.1630	2.1630	2.1417	2.1417	3.4685	3.4685	2.7057	2.7057	3.7467	3.7467	4.3828	4.3828
C2	1.5356		2.5997	1.5353	3.0082	2.5626	3.2356	2.1588	2.1458	1.0949	3.0355	1.0936	3.4896	2.1517	4.0798	2.1737	2.9027	2.7222	3.7667	3.4846	4.1512
C3	1.5356	2.5997		3.0082	1.5353	3.2356	2.5626	2.1458	2.1588	3.0355	1.0949	3.4896	1.0936	4.0798	2.1517	2.9027	2.1737	3.7667	2.7222	4.1512	3.4846
C4	2.5967	1.5353	3.0082		3.1151	1.5333	2.5961	3.0280	3.4904	2.1447	2.9905	2.1632	4.0826	1.0935	4.1577	1.0960	3.3397	2.1426	2.9201	2.1556	3.5062
C5	2.5967	3.0082	1.5353	3.1151		2.5961	1.5333	3.4904	3.0280	2.9905	2.1447	4.0826	2.1632	4.1577	1.0935	3.3397	1.0960	2.9201	2.1426	3.5062	2.1556
C6	3.4034	2.5626	3.2356	1.5333	2.5961		1.5305	4.1109	4.1702	2.6138	3.2935	3.4434	4.2881	2.1385	3.4964	2.1708	2.8144	1.0963	2.1545	1.0945	2.1403
C7	3.4034	3.2356	2.5626	2.5961	1.5333	1.5305		4.1702	4.1109	3.2935	2.6138	4.2881	3.4434	3.4964	2.1385	2.8144	2.1708	2.1545	1.0963	2.1403	1.0945
H8	1.0947	2.1588	2.1458	3.0280	3.4904	4.1109	4.1702		1.7499	3.0290	2.3502	2.3415	2.5502	3.7690	4.2766	2.8099	3.7599	4.5991	4.2810	4.9663	5.2176
H9	1.0947	2.1458	2.1588	3.4904	3.0280	4.1702	4.1109	1.7499		2.3502	3.0290	2.5502	2.3415	4.2766	3.7690	3.7599	2.8099	4.2810	4.5991	5.2176	4.9663
H10	2.1630	1.0949	3.0355	2.1447	2.9905	2.6138	3.2935	3.0290	2.3502		3.7020	1.7465	3.8436	2.6266	4.0312	3.0380	2.5047	2.3273	4.0862	3.6023	3.9960
H11	2.1630	3.0355	1.0949	2.9905	2.1447	3.2935	2.6138	2.3502	3.0290	3.7020		3.8436	1.7465	4.0312	2.6266	2.5047	3.0380	4.0862	2.3273	3.9960	3.6023
H12	2.1417	1.0936	3.4896	2.1632	4.0826	3.4434	4.2881	2.3415	2.5502	1.7465	3.8436		4.2717	2.3178	5.1394	2.6764	3.9310	3.5411	4.7484	4.2261	5.2033
H13	2.1417	3.4896	1.0936	4.0826	2.1632	4.2881	3.4434	2.5502	2.3415	3.8436	1.7465	4.2717		5.1394	2.3178	3.9310	2.6764	4.7484	3.5411	5.2033	4.2261
H14	3.4685	2.1517	4.0798	1.0935	4.1577	2.1385	3.4964	3.7690	4.2766	2.6266	4.0312	2.3178	5.1394		5.2032	1.7522	4.2683	2.4967	3.8079	2.3745	4.2707
H15	3.4685	4.0798	2.1517	4.1577	1.0935	3.4964	2.1385	4.2766	3.7690	4.0312	2.6266	5.1394	2.3178	5.2032		4.2683	1.7522	3.8079	2.4967	4.2707	2.3745
H16	2.7057	2.1737	2.9027	1.0960	3.3397	2.1708	2.8144	2.8099	3.7599	3.0380	2.5047	2.6764	3.9310	1.7522	4.2683		3.8569	3.0575	2.7181	2.5504	3.8235
H17	2.7057	2.9027	2.1737	3.3397	1.0960	2.8144	2.1708	3.7599	2.8099	2.5047	3.0380	3.9310	2.6764	4.2683	1.7522	3.8569		2.7181	3.0575	3.8235	2.5504
H18	3.7467	2.7222	3.7667	2.1426	2.9201	1.0963	2.1545	4.5991	4.2810	2.3273	4.0862	3.5411	4.7484	2.4967	3.8079	3.0575	2.7181		3.0496	1.7535	2.4140
H19	3.7467	3.7667	2.7222	2.9201	2.1426	2.1545	1.0963	4.2810	4.5991	4.0862	2.3273	4.7484	3.5411	3.8079	2.4967	2.7181	3.0575	3.0496		2.4140	1.7535
H20	4.3828	3.4846	4.1512	2.1556	3.5062	1.0945	2.1403	4.9663	5.2176	3.6023	3.9960	4.2261	5.2033	2.3745	4.2707	2.5504	3.8235	1.7535	2.4140		2.4580
H21	4.3828	4.1512	3.4846	3.5062	2.1556	2.1403	1.0945	5.2176	4.9663	3.9960	3.6023	5.2033	4.2261	4.2707	2.3745	3.8235	2.5504	2.4140	1.7535	2.4580

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.469	C1	C2	H10	109.481
C1	C2	H12	107.907	C1	C3	C5	115.469
C1	C3	H11	109.481	C1	C3	H13	107.907
C2	C1	C3	115.654	C2	C1	H8	109.168
C2	C1	H9	108.163	C2	C4	C6	113.249
C2	C4	H14	108.708	C2	C4	H16	110.281
C3	C1	H8	108.163	C3	C1	H9	109.168
C3	C5	C7	113.249	C3	C5	H15	108.708
C3	C5	H17	110.281	C4	C2	H10	108.087
C4	C2	H12	109.596	C4	C6	C7	115.847
C4	C6	H18	107.983	C4	C6	H20	109.088
C5	C3	H11	108.087	C5	C3	H13	109.596
C5	C7	C6	115.847	C5	C7	H19	107.983
C5	C7	H21	109.088	C6	C4	H14	107.821
C6	C4	H16	110.188	C6	C7	H19	109.092
C6	C7	H21	108.096	C7	C5	H15	107.821
C7	C5	H17	110.188	C7	C6	H18	109.092
C7	C6	H20	108.096	H8	C1	H9	106.114
H10	C2	H12	105.885	H11	C3	H13	105.885
H14	C4	H16	106.314	H15	C5	H17	106.314
H18	C6	H20	106.332	H19	C7	H21	106.332

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: CCSD=FULL/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: CCSD=FULL/TZVP

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)