CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-274.252519
Energy at 298.15K	-274.269337
HF Energy	-273.247302
Nuclear repulsion energy	328.345858

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	2977	5.42
2	A	3120	2972	16.43
3	A	3111	2964	57.43
4	A	3077	2931	23.50
5	A	3067	2922	9.25
6	A	3062	2916	1.09
7	A	3060	2915	27.52
8	A	1499	1428	0.34
9	A	1484	1414	5.22
10	A	1474	1404	0.10
11	A	1472	1402	0.05
12	A	1403	1336	0.07
13	A	1401	1335	1.51
14	A	1374	1308	2.39
15	A	1317	1254	0.06
16	A	1304	1242	1.94
17	A	1233	1175	0.61
18	A	1219	1161	0.27
19	A	1154	1100	0.09
20	A	1054	1004	0.12
21	A	1049	999	0.01
22	A	968	922	1.46
23	A	867	826	0.37
24	A	851	811	1.04
25	A	757	721	0.02
26	A	513	488	0.12
27	A	400	381	0.00
28	A	309	294	0.00
29	A	173	165	0.00
30	B	3135	2986	89.24
31	B	3125	2976	67.06
32	B	3119	2971	45.70
33	B	3111	2963	9.00
34	B	3069	2923	39.06
35	B	3065	2920	36.62
36	B	3056	2911	23.25
37	B	1492	1421	17.04
38	B	1476	1406	6.66
39	B	1470	1400	0.80
40	B	1397	1331	1.75
41	B	1386	1320	0.29
42	B	1381	1315	2.00
43	B	1346	1282	0.14
44	B	1308	1246	1.50
45	B	1231	1172	0.34
46	B	1206	1149	1.00
47	B	1166	1111	0.52
48	B	1047	997	0.25
49	B	1029	980	0.44
50	B	969	923	2.07
51	B	879	837	0.27
52	B	828	789	2.19
53	B	738	703	1.05
54	B	492	468	0.27
55	B	332	316	0.03
56	B	274	261	0.03
57	B	139	132	0.04

Unscaled Zero Point Vibrational Energy (zpe) 44080.8 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 41986.9 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/cc-pVDZ

A	B	C
0.10461	0.09465	0.05729

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.777
C2	0.730	1.081	0.960
C3	-0.730	-1.081	0.960
C4	0.000	1.567	-0.304
C5	0.000	-1.567	-0.304
C6	0.300	0.706	-1.541
C7	-0.300	-0.706	-1.541
H8	-0.738	0.484	2.444
H9	0.738	-0.484	2.444
H10	1.725	0.707	0.654
H11	-1.725	-0.707	0.654
H12	0.927	1.938	1.630
H13	-0.927	-1.938	1.630
H14	0.325	2.600	-0.526
H15	-0.325	-2.600	-0.526
H16	-1.092	1.621	-0.126
H17	1.092	-1.621	-0.126
H18	1.401	0.630	-1.643
H19	-1.401	-0.630	-1.643
H20	-0.056	1.231	-2.447
H21	0.056	-1.231	-2.447

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		1.5392	1.5392	2.6055	2.6055	3.4058	3.4058	1.1061	1.1061	2.1769	2.1769	2.1532	2.1532	3.4885	3.4885	2.7280	2.7280	3.7490	3.7490	4.4001	4.4001
C2	1.5392		2.6090	1.5388	3.0242	2.5656	3.2420	2.1706	2.1569	1.1065	3.0531	1.1051	3.5084	2.1630	4.1076	2.1886	2.9347	2.7254	3.7742	3.4996	4.1725
C3	1.5392	2.6090		3.0242	1.5388	3.2420	2.5656	2.1569	2.1706	3.0531	1.1065	3.5084	1.1051	4.1076	2.1630	2.9347	2.1886	3.7742	2.7254	4.1725	3.4996
C4	2.6055	1.5388	3.0242		3.1344	1.5370	2.6050	3.0444	3.5079	2.1529	3.0115	2.1768	4.1092	1.1052	4.1857	1.1075	3.3746	2.1520	2.9298	2.1694	3.5250
C5	2.6055	3.0242	1.5388	3.1344		2.6050	1.5370	3.5079	3.0444	3.0115	2.1529	4.1092	2.1768	4.1857	1.1052	3.3746	1.1075	2.9298	2.1520	3.5250	2.1694
C6	3.4058	2.5656	3.2420	1.5370	2.6050		1.5337	4.1238	4.1818	2.6174	3.3044	3.4594	4.3070	2.1494	3.5141	2.1858	2.8358	1.1079	2.1654	1.1060	2.1521
C7	3.4058	3.2420	2.5656	2.6050	1.5370	1.5337		4.1818	4.1238	3.3044	2.6174	4.3070	3.4594	3.5141	2.1494	2.8358	2.1858	2.1654	1.1079	2.1521	1.1060
H8	1.1061	2.1706	2.1569	3.0444	3.5079	4.1238	4.1818		1.7653	3.0529	2.3661	2.3552	2.5622	3.7978	4.3014	2.8321	3.7926	4.6145	4.2873	4.9940	5.2432
H9	1.1061	2.1569	2.1706	3.5079	3.0444	4.1818	4.1238	1.7653		2.3661	3.0529	2.5622	2.3552	4.3014	3.7978	3.7926	2.8321	4.2873	4.6145	5.2432	4.9940
H10	2.1769	1.1065	3.0531	2.1529	3.0115	2.6174	3.3044	3.0529	2.3661		3.7296	1.7615	3.8712	2.6334	4.0664	3.0627	2.5360	2.3209	4.1035	3.6143	4.0201
H11	2.1769	3.0531	1.1065	3.0115	2.1529	3.3044	2.6174	2.3661	3.0529	3.7296		3.8712	1.7615	4.0664	2.6334	2.5360	3.0627	4.1035	2.3209	4.0201	3.6143
H12	2.1532	1.1051	3.5084	2.1768	4.1092	3.4594	4.3070	2.3552	2.5622	1.7615	3.8712		4.2964	2.3342	5.1775	2.6946	3.9717	3.5557	4.7672	4.2527	5.2366
H13	2.1532	3.5084	1.1051	4.1092	2.1768	4.3070	3.4594	2.5622	2.3552	3.8712	1.7615	4.2964		5.1775	2.3342	3.9717	2.6946	4.7672	3.5557	5.2366	4.2527
H14	3.4885	2.1630	4.1076	1.1052	4.1857	2.1494	3.5141	3.7978	4.3014	2.6334	4.0664	2.3342	5.1775		5.2405	1.7680	4.3085	2.5067	3.8291	2.3892	4.2944
H15	3.4885	4.1076	2.1630	4.1857	1.1052	3.5141	2.1494	4.3014	3.7978	4.0664	2.6334	5.1775	2.3342	5.2405		4.3085	1.7680	3.8291	2.5067	4.2944	2.3892
H16	2.7280	2.1886	2.9347	1.1075	3.3746	2.1858	2.8358	2.8321	3.7926	3.0627	2.5360	2.6946	3.9717	1.7680	4.3085		3.9086	3.0812	2.7321	2.5710	3.8520
H17	2.7280	2.9347	2.1886	3.3746	1.1075	2.8358	2.1858	3.7926	2.8321	2.5360	3.0627	3.9717	2.6946	4.3085	1.7680	3.9086		2.7321	3.0812	3.8520	2.5710
H18	3.7490	2.7254	3.7742	2.1520	2.9298	1.1079	2.1654	4.6145	4.2873	2.3209	4.1035	3.5557	4.7672	2.5067	3.8291	3.0812	2.7321		3.0724	1.7692	2.4335
H19	3.7490	3.7742	2.7254	2.9298	2.1520	2.1654	1.1079	4.2873	4.6145	4.1035	2.3209	4.7672	3.5557	3.8291	2.5067	2.7321	3.0812	3.0724		2.4335	1.7692
H20	4.4001	3.4996	4.1725	2.1694	3.5250	1.1060	2.1521	4.9940	5.2432	3.6143	4.0201	4.2527	5.2366	2.3892	4.2944	2.5710	3.8520	1.7692	2.4335		2.4652
H21	4.4001	4.1725	3.4996	3.5250	2.1694	2.1521	1.1060	5.2432	4.9940	4.0201	3.6143	5.2366	4.2527	4.2944	2.3892	3.8520	2.5710	2.4335	1.7692	2.4652

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.661	C1	C2	H10	109.643
C1	C2	H12	107.907	C1	C3	C5	115.661
C1	C3	H11	109.643	C1	C3	H13	107.907
C2	C1	C3	115.884	C2	C1	H8	109.181
C2	C1	H9	108.131	C2	C4	C6	113.051
C2	C4	H14	108.682	C2	C4	H16	110.535
C3	C1	H8	108.131	C3	C1	H9	109.181
C3	C5	C7	113.051	C3	C5	H15	108.682
C3	C5	H17	110.535	C4	C2	H10	107.831
C4	C2	H12	109.753	C4	C6	C7	116.063
C4	C6	H18	107.806	C4	C6	H20	109.243
C5	C3	H11	107.831	C5	C3	H13	109.753
C5	C7	C6	116.063	C5	C7	H19	107.806
C5	C7	H21	109.243	C6	C4	H14	107.760
C6	C4	H16	110.438	C6	C7	H19	109.056
C6	C7	H21	108.139	C7	C5	H15	107.760
C7	C5	H17	110.438	C7	C6	H18	109.056
C7	C6	H20	108.139	H8	C1	H9	105.879
H10	C2	H12	105.587	H11	C3	H13	105.587
H14	C4	H16	106.079	H15	C5	H17	106.079
H18	C6	H20	106.090	H19	C7	H21	106.090

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)