CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-463.284825
Energy at 298.15K	-463.294575
HF Energy	-463.284825
Nuclear repulsion energy	609.183288

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3064	2.33
2	A	3153	3043	19.77
3	A	3148	3038	0.09
4	A	3131	3021	0.34
5	A	3127	3018	0.33
6	A	1685	1626	2.08
7	A	1627	1570	2.38
8	A	1557	1502	1.45
9	A	1474	1423	0.05
10	A	1455	1404	0.00
11	A	1411	1361	0.66
12	A	1270	1226	0.06
13	A	1255	1211	0.03
14	A	1219	1177	0.37
15	A	1059	1022	0.68
16	A	1001	966	0.89
17	A	989	955	0.02
18	A	968	934	0.09
19	A	897	866	12.65
20	A	890	859	0.50
21	A	819	790	4.15
22	A	789	761	2.86
23	A	734	709	56.08
24	A	642	619	1.71
25	A	582	562	0.10
26	A	417	402	4.61
27	A	388	374	4.10
28	A	361	348	1.19
29	A	297	286	1.36
30	A	124	120	0.82
31	A	61	59	0.03
32	B	3175	3064	76.87
33	B	3154	3044	71.30
34	B	3147	3037	7.62
35	B	3132	3022	1.83
36	B	3127	3017	24.98
37	B	1658	1600	22.29
38	B	1628	1571	111.03
39	B	1558	1504	40.36
40	B	1477	1425	6.31
41	B	1415	1366	6.30
42	B	1344	1297	2.80
43	B	1277	1232	14.23
44	B	1243	1200	0.43
45	B	1127	1087	2.77
46	B	1041	1005	3.08
47	B	998	963	2.74
48	B	989	955	0.92
49	B	935	902	4.62
50	B	917	885	0.34
51	B	881	850	11.38
52	B	828	799	49.93
53	B	757	731	6.55
54	B	665	641	5.73
55	B	595	574	21.56
56	B	583	563	0.07
57	B	419	404	0.90
58	B	349	337	0.56
59	B	281	271	0.55
60	B	160	155	2.74

Unscaled Zero Point Vibrational Energy (zpe) 39281.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 37906.5 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 TPSSh/6-31G(2df,p)

A	B	C
0.06730	0.02450	0.01912

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.520	-1.134	-0.091
C2	-1.219	-2.536	-0.290
C3	-0.033	-3.166	-0.166
C4	1.219	-2.530	0.191
C5	1.518	-1.218	0.291
C6	0.740	0.018	0.059
C7	-0.740	-0.018	0.059
C8	-1.518	1.218	0.291
C9	-1.219	2.530	0.191
C10	0.033	3.166	-0.166
C11	1.219	2.536	-0.290
C12	1.520	1.134	-0.091
H13	-2.591	-0.946	-0.074
H14	-2.091	-3.141	-0.531
H15	0.004	-4.242	-0.312
H16	2.038	-3.219	0.391
H17	2.548	-0.997	0.566
H18	-2.548	0.997	0.566
H19	-2.038	3.219	0.391
H20	-0.004	4.242	-0.312
H21	2.091	3.141	-0.531
H22	2.591	0.946	-0.074

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		1.4470	2.5185	3.0869	3.0629	2.5412	1.3694	2.3828	3.6877	4.5727	4.5837	3.7925	1.0883	2.1320	3.4682	4.1510	4.1226	2.4560	4.4103	5.5904	5.6128	4.6071
C2	1.4470		1.3489	2.4855	3.0934	3.2380	2.5863	3.8100	5.0888	5.8390	5.6273	4.5837	2.1114	1.0878	2.0997	3.3969	4.1585	3.8704	5.8523	6.8860	6.5754	5.1659
C3	2.5185	1.3489		1.4492	2.5321	3.2846	3.2341	4.6510	5.8294	6.3324	5.8390	4.5727	3.3886	2.0897	1.0866	2.1452	3.4501	4.9186	6.7152	7.4097	6.6648	4.8786
C4	3.0869	2.4855	1.4492		1.3498	2.5964	3.1886	4.6424	5.6173	5.8294	5.0888	3.6877	4.1354	3.4422	2.1588	1.0881	2.0632	5.1745	6.6104	6.9003	5.7828	3.7462
C5	3.0629	3.0934	2.5321	1.3498		1.4788	2.5680	3.8928	4.6424	4.6510	3.8100	2.3828	4.1348	4.1711	3.4356	2.0697	1.0885	4.6388	5.6867	5.7001	4.4720	2.4422
C6	2.5412	3.2380	3.2846	2.5964	1.4788		1.4811	2.5680	3.1886	3.2341	2.5863	1.3694	3.4708	4.2827	4.3394	3.5031	2.1345	3.4684	4.2510	4.3050	3.4527	2.0745
C7	1.3694	2.5863	3.2341	3.1886	2.5680	1.4811		1.4788	2.5964	3.2846	3.2380	2.5412	2.0745	3.4527	4.3050	4.2510	3.4684	2.1345	3.5031	4.3394	4.2827	3.4708
C8	2.3828	3.8100	4.6510	4.6424	3.8928	2.5680	1.4788		1.3498	2.5321	3.0934	3.0629	2.4422	4.4720	5.7001	5.6867	4.6388	1.0885	2.0697	3.4356	4.1711	4.1348
C9	3.6877	5.0888	5.8294	5.6173	4.6424	3.1886	2.5964	1.3498		1.4492	2.4855	3.0869	3.7462	5.7828	6.9003	6.6104	5.1745	2.0632	1.0881	2.1588	3.4422	4.1354
C10	4.5727	5.8390	6.3324	5.8294	4.6510	3.2341	3.2846	2.5321	1.4492		1.3489	2.5185	4.8786	6.6648	7.4097	6.7152	4.9186	3.4501	2.1452	1.0866	2.0897	3.3886
C11	4.5837	5.6273	5.8390	5.0888	3.8100	2.5863	3.2380	3.0934	2.4855	1.3489		1.4470	5.1659	6.5754	6.8860	5.8523	3.8704	4.1585	3.3969	2.0997	1.0878	2.1114
C12	3.7925	4.5837	4.5727	3.6877	2.3828	1.3694	2.5412	3.0629	3.0869	2.5185	1.4470		4.6071	5.6128	5.5904	4.4103	2.4560	4.1226	4.1510	3.4682	2.1320	1.0883
H13	1.0883	2.1114	3.3886	4.1354	4.1348	3.4708	2.0745	2.4422	3.7462	4.8786	5.1659	4.6071		2.2974	4.2023	5.1780	5.1794	2.0458	4.2267	5.8020	6.2311	5.5168
H14	2.1320	1.0878	2.0897	3.4422	4.1711	4.2827	3.4527	4.4720	5.7828	6.6648	6.5754	5.6128	2.2974		2.3767	4.2308	5.2265	4.3051	6.4263	7.6753	7.5460	6.2311
H15	3.4682	2.0997	1.0866	2.1588	3.4356	4.3394	4.3050	5.7001	6.9003	7.4097	6.8860	5.5904	4.2023	2.3767		2.3827	4.2158	5.8935	7.7671	8.4843	7.6753	5.8020
H16	4.1510	3.3969	2.1452	1.0881	2.0697	3.5031	4.2510	5.6867	6.6104	6.7152	5.8523	4.4103	5.1780	4.2308	2.3827		2.2862	6.2317	7.6190	7.7671	6.4263	4.2267
H17	4.1226	4.1585	3.4501	2.0632	1.0885	2.1345	3.4684	4.6388	5.1745	4.9186	3.8704	2.4560	5.1794	5.2265	4.2158	2.2862		5.4726	6.2317	5.8935	4.3051	2.0458
H18	2.4560	3.8704	4.9186	5.1745	4.6388	3.4684	2.1345	1.0885	2.0632	3.4501	4.1585	4.1226	2.0458	4.3051	5.8935	6.2317	5.4726		2.2862	4.2158	5.2265	5.1794
H19	4.4103	5.8523	6.7152	6.6104	5.6867	4.2510	3.5031	2.0697	1.0881	2.1452	3.3969	4.1510	4.2267	6.4263	7.7671	7.6190	6.2317	2.2862		2.3827	4.2308	5.1780
H20	5.5904	6.8860	7.4097	6.9003	5.7001	4.3050	4.3394	3.4356	2.1588	1.0866	2.0997	3.4682	5.8020	7.6753	8.4843	7.7671	5.8935	4.2158	2.3827		2.3767	4.2023
H21	5.6128	6.5754	6.6648	5.7828	4.4720	3.4527	4.2827	4.1711	3.4422	2.0897	1.0878	2.1320	6.2311	7.5460	7.6753	6.4263	4.3051	5.2265	4.2308	2.3767		2.2974
H22	4.6071	5.1659	4.8786	3.7462	2.4422	2.0745	3.4708	4.1348	4.1354	3.3886	2.1114	1.0883	5.5168	6.2311	5.8020	4.2267	2.0458	5.1794	5.1780	4.2023	2.2974

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.485	C1	C2	H14	113.760
C1	C7	C6	126.081	C1	C7	C8	113.512
C2	C1	C7	133.337	C2	C1	H13	111.991
C2	C3	C4	125.279	C2	C3	H15	118.718
C3	C2	H14	117.702	C3	C4	C5	129.516
C3	C4	H16	114.692	C4	C3	H15	115.976
C4	C5	C6	133.198	C4	C5	H17	115.178
C5	C4	H16	115.784	C5	C6	C7	120.357
C5	C6	C12	113.512	C6	C5	H17	111.590
C6	C7	C8	120.357	C6	C12	C11	133.337
C6	C12	H22	114.664	C7	C1	H13	114.664
C7	C6	C12	126.081	C7	C8	C9	133.198
C7	C8	H18	111.590	C8	C9	C10	129.516
C8	C9	H19	115.784	C9	C8	H18	115.178
C9	C10	C11	125.279	C9	C10	H20	115.976
C10	C9	H19	114.692	C10	C11	C12	128.485
C10	C11	H21	117.702	C11	C10	H20	118.718
C11	C12	H22	111.991	C12	C11	H21	113.760

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: TPSSh/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 C12H10 (Heptalene)

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

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)