CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-462.130863
Energy at 298.15K	-462.140429
HF Energy	-460.277595
Nuclear repulsion energy	618.220184

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3063	4.99
2	A	3201	3049	22.52
3	A	3193	3042	1.29
4	A	3180	3029	0.18
5	A	3178	3028	0.50
6	A	1683	1603	4.59
7	A	1634	1557	0.84
8	A	1588	1512	0.04
9	A	1481	1411	0.03
10	A	1433	1365	1.16
11	A	1414	1347	1.76
12	A	1271	1211	0.01
13	A	1244	1185	0.01
14	A	1202	1145	0.24
15	A	1074	1023	1.24
16	A	977	931	1.30
17	A	960	914	0.14
18	A	902	860	2.62
19	A	896	854	2.32
20	A	868	827	4.35
21	A	820	781	0.66
22	A	771	734	0.79
23	A	716	682	57.84
24	A	687	654	1.51
25	A	533	508	0.49
26	A	437	416	2.26
27	A	372	354	5.59
28	A	340	324	0.34
29	A	274	261	1.74
30	A	133	127	0.99
31	A	77	73	0.17
32	B	3214	3062	54.69
33	B	3201	3049	30.98
34	B	3193	3042	2.50
35	B	3180	3030	9.10
36	B	3178	3028	5.04
37	B	1647	1569	16.99
38	B	1633	1555	5.74
39	B	1545	1472	2.02
40	B	1486	1416	0.88
41	B	1412	1345	2.79
42	B	1316	1254	0.66
43	B	1263	1203	0.71
44	B	1236	1178	2.03
45	B	1148	1094	1.80
46	B	1039	990	1.84
47	B	959	914	1.87
48	B	951	906	0.21
49	B	920	876	3.51
50	B	891	849	0.52
51	B	847	807	11.07
52	B	781	744	45.87
53	B	731	697	50.71
54	B	647	617	6.96
55	B	556	530	15.78
56	B	537	511	0.40
57	B	397	379	2.02
58	B	352	336	2.91
59	B	285	272	0.50
60	B	146	139	2.09

Unscaled Zero Point Vibrational Energy (zpe) 39220.2 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 37365.1 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/TZVP

A	B	C
0.06482	0.02583	0.02176

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	0.949	-0.284
C2	1.037	2.180	-0.856
C3	-0.100	2.853	-0.521
C4	-1.037	2.475	0.504
C5	-1.305	1.213	0.914
C6	-0.733	0.026	0.265
C7	0.733	-0.026	0.265
C8	1.305	-1.213	0.914
C9	1.037	-2.475	0.504
C10	0.100	-2.853	-0.521
C11	-1.037	-2.180	-0.856
C12	-1.503	-0.949	-0.284
H13	2.576	0.775	-0.306
H14	1.705	2.664	-1.561
H15	-0.252	3.824	-0.980
H16	-1.584	3.284	0.980
H17	-2.002	1.061	1.733
H18	2.002	-1.061	1.733
H19	1.584	-3.284	0.980
H20	0.252	-3.824	-0.980
H21	-1.705	-2.664	-1.561
H22	-2.576	-0.775	-0.306

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
C1		1.4350	2.5004	3.0669	3.0649	2.4808	1.3592	2.4798	3.5451	4.0600	4.0711	3.5562	1.0866	2.1474	3.4392	4.0720	4.0459	2.8908	4.4185	4.9831	4.9980	4.4289
C2	1.4350		1.3634	2.4982	3.0911	3.0049	2.4933	3.8362	4.8501	5.1305	4.8282	4.0711	2.1550	1.0850	2.0926	3.3853	4.1463	4.2587	5.7899	6.0560	5.6106	4.7000
C3	2.5004	1.3634		1.4392	2.4902	3.0018	3.0984	4.5348	5.5441	5.7096	5.1305	4.0600	3.3947	2.0919	1.0844	2.1540	3.4508	4.9816	6.5383	6.7017	5.8391	4.3977
C4	3.0669	2.4982	1.4392		1.3542	2.4799	3.0734	4.3884	5.3679	5.5441	4.8501	3.5451	4.0744	3.4381	2.1533	1.0857	2.1074	4.8220	6.3457	6.5988	5.5790	3.6865
C5	3.0649	3.0911	2.4902	1.3542		1.4688	2.4713	3.5634	4.3884	4.5348	3.8362	2.4798	4.0916	4.1584	3.3929	2.0908	1.0859	4.0961	5.3454	5.6016	4.6169	2.6560
C6	2.4808	3.0049	3.0018	2.4799	1.4688		1.4660	2.4713	3.0734	3.0984	2.4933	1.3592	3.4399	4.0295	4.0255	3.4423	2.1990	3.2882	4.1027	4.1641	3.3937	2.0894
C7	1.3592	2.4933	3.0984	3.0734	2.4713	1.4660		1.4688	2.4799	3.0018	3.0049	2.4808	2.0894	3.3937	4.1641	4.1027	3.2882	2.1990	3.4423	4.0255	4.0295	3.4399
C8	2.4798	3.8362	4.5348	4.3884	3.5634	2.4713	1.4688		1.3542	2.4902	3.0911	3.0649	2.6560	4.6169	5.6016	5.3454	4.0961	1.0859	2.0908	3.3929	4.1584	4.0916
C9	3.5451	4.8501	5.5441	5.3679	4.3884	3.0734	2.4799	1.3542		1.4392	2.4982	3.0669	3.6865	5.5790	6.5988	6.3457	4.8220	2.1074	1.0857	2.1533	3.4381	4.0744
C10	4.0600	5.1305	5.7096	5.5441	4.5348	3.0984	3.0018	2.4902	1.4392		1.3634	2.5004	4.3977	5.8391	6.7017	6.5383	4.9816	3.4508	2.1540	1.0844	2.0919	3.3947
C11	4.0711	4.8282	5.1305	4.8501	3.8362	2.4933	3.0049	3.0911	2.4982	1.3634		1.4350	4.7000	5.6106	6.0560	5.7899	4.2587	4.1463	3.3853	2.0926	1.0850	2.1550
C12	3.5562	4.0711	4.0600	3.5451	2.4798	1.3592	2.4808	3.0649	3.0669	2.5004	1.4350		4.4289	4.9980	4.9831	4.4185	2.8908	4.0459	4.0720	3.4392	2.1474	1.0866
H13	1.0866	2.1550	3.3947	4.0744	4.0916	3.4399	2.0894	2.6560	3.6865	4.3977	4.7000	4.4289		2.4294	4.2124	5.0251	5.0193	2.8028	4.3717	5.1966	5.6328	5.3799
H14	2.1474	1.0850	2.0919	3.4381	4.1584	4.0295	3.3937	4.6169	5.5790	5.8391	5.6106	4.9980	2.4294		2.3479	4.2022	5.2116	4.9812	6.4689	6.6736	6.3256	5.6328
H15	3.4392	2.0926	1.0844	2.1533	3.3929	4.0255	4.1641	5.6016	6.5988	6.7017	6.0560	4.9831	4.2124	2.3479		2.4301	4.2490	6.0248	7.5979	7.6639	6.6736	5.1966
H16	4.0720	3.3853	2.1540	1.0857	2.0908	3.4423	4.1027	5.3454	6.3457	6.5383	5.7899	4.4185	5.0251	4.2022	2.4301		2.3840	5.6838	7.2921	7.5979	6.4689	4.3717
H17	4.0459	4.1463	3.4508	2.1074	1.0859	2.1990	3.2882	4.0961	4.8220	4.9816	4.2587	2.8908	5.0193	5.2116	4.2490	2.3840		4.5315	5.6838	6.0248	4.9812	2.8028
H18	2.8908	4.2587	4.9816	4.8220	4.0961	3.2882	2.1990	1.0859	2.1074	3.4508	4.1463	4.0459	2.8028	4.9812	6.0248	5.6838	4.5315		2.3840	4.2490	5.2116	5.0193
H19	4.4185	5.7899	6.5383	6.3457	5.3454	4.1027	3.4423	2.0908	1.0857	2.1540	3.3853	4.0720	4.3717	6.4689	7.5979	7.2921	5.6838	2.3840		2.4301	4.2022	5.0251
H20	4.9831	6.0560	6.7017	6.5988	5.6016	4.1641	4.0255	3.3929	2.1533	1.0844	2.0926	3.4392	5.1966	6.6736	7.6639	7.5979	6.0248	4.2490	2.4301		2.3479	4.2124
H21	4.9980	5.6106	5.8391	5.5790	4.6169	3.3937	4.0295	4.1584	3.4381	2.0919	1.0850	2.1474	5.6328	6.3256	6.6736	6.4689	4.9812	5.2116	4.2022	2.3479		2.4294
H22	4.4289	4.7000	4.3977	3.6865	2.6560	2.0894	3.4399	4.0916	4.0744	3.3947	2.1550	1.0866	5.3799	5.6328	5.1966	4.3717	2.8028	5.0193	5.0251	4.2124	2.4294

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.612	C1	C2	H14	116.204
C1	C7	C6	122.783	C1	C7	C8	122.495
C2	C1	C7	126.312	C2	C1	H13	116.755
C2	C3	C4	126.069	C2	C3	H15	117.044
C3	C2	H14	116.937	C3	C4	C5	126.082
C3	C4	H16	116.394	C4	C3	H15	116.428
C4	C5	C6	122.868	C4	C5	H17	119.054
C5	C4	H16	117.520	C5	C6	C7	114.721
C5	C6	C12	122.495	C6	C5	H17	118.036
C6	C7	C8	114.721	C6	C12	C11	126.312
C6	C12	H22	116.927	C7	C1	H13	116.927
C7	C6	C12	122.783	C7	C8	C9	122.868
C7	C8	H18	118.036	C8	C9	C10	126.082
C8	C9	H19	117.520	C9	C8	H18	119.054
C9	C10	C11	126.069	C9	C10	H20	116.428
C10	C9	H19	116.394	C10	C11	C12	126.612
C10	C11	H21	116.937	C11	C10	H20	117.044
C11	C12	H22	116.755	C12	C11	H21	116.204

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2=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 C12H10 (Heptalene)

using model chemistry: MP2=FULL/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)