CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-461.724932
Energy at 298.15K	-461.734541
HF Energy	-460.142984
Nuclear repulsion energy	614.866203

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3035	5.24
2	A	3207	3022	27.14
3	A	3200	3015	0.66
4	A	3186	3002	0.21
5	A	3183	2999	0.53
6	A	1712	1613	4.74
7	A	1666	1570	0.86
8	A	1626	1532	0.02
9	A	1510	1422	0.07
10	A	1464	1379	0.72
11	A	1441	1357	2.20
12	A	1295	1220	0.00
13	A	1275	1201	0.08
14	A	1229	1158	0.09
15	A	1092	1029	0.70
16	A	990	932	1.07
17	A	949	894	0.03
18	A	939	885	0.10
19	A	908	855	3.47
20	A	872	821	6.37
21	A	832	784	2.21
22	A	779	734	0.49
23	A	726	684	56.87
24	A	687	648	1.14
25	A	555	523	0.00
26	A	431	407	2.35
27	A	380	358	5.02
28	A	345	325	0.66
29	A	278	262	1.35
30	A	131	124	0.89
31	A	74	70	0.06
32	B	3221	3034	65.69
33	B	3207	3022	38.88
34	B	3199	3014	3.26
35	B	3186	3002	1.89
36	B	3183	2999	17.26
37	B	1680	1583	15.36
38	B	1664	1568	15.90
39	B	1580	1489	1.95
40	B	1514	1427	1.33
41	B	1437	1354	3.60
42	B	1345	1267	1.01
43	B	1290	1215	0.80
44	B	1267	1194	2.03
45	B	1169	1101	1.29
46	B	1059	997	1.63
47	B	965	909	1.25
48	B	953	898	0.54
49	B	938	883	0.32
50	B	918	865	1.57
51	B	856	806	11.50
52	B	803	757	45.67
53	B	736	694	33.85
54	B	651	614	5.86
55	B	580	547	0.21
56	B	564	531	15.75
57	B	410	387	1.59
58	B	358	338	1.61
59	B	284	267	0.39
60	B	148	139	2.24

Unscaled Zero Point Vibrational Energy (zpe) 39671.5 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 37378.5 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 MP2=FULL/6-31G*

A	B	C
0.06524	0.02540	0.02097

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.992	-0.271
C2	1.070	2.257	-0.792
C3	-0.081	2.917	-0.473
C4	-1.070	2.481	0.480
C5	-1.338	1.201	0.845
C6	-0.734	0.018	0.215
C7	0.734	-0.018	0.215
C8	1.338	-1.201	0.845
C9	1.070	-2.481	0.480
C10	0.081	-2.917	-0.473
C11	-1.070	-2.257	-0.792
C12	-1.511	-0.992	-0.271
H13	2.589	0.820	-0.271
H14	1.774	2.776	-1.442
H15	-0.217	3.913	-0.891
H16	-1.656	3.267	0.956
H17	-2.080	1.029	1.626
H18	2.080	-1.029	1.626
H19	1.656	-3.267	0.956
H20	0.217	-3.913	-0.891
H21	-1.774	-2.776	-1.442
H22	-2.589	-0.820	-0.271

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		1.4370	2.5060	3.0728	3.0670	2.4957	1.3637	2.4673	3.5806	4.1676	4.1824	3.6160	1.0911	2.1497	3.4499	4.0879	4.0611	2.8293	4.4347	5.1110	5.1344	4.4824
C2	1.4370		1.3649	2.4999	3.0972	3.0469	2.5099	3.8354	4.9053	5.2769	4.9951	4.1824	2.1547	1.0894	2.1000	3.3927	4.1562	4.2024	5.8232	6.2292	5.8168	4.8084
C3	2.5060	1.3649		1.4412	2.5020	3.0505	3.1224	4.5508	5.6007	5.8360	5.2769	4.1676	3.4010	2.0973	1.0887	2.1555	3.4587	4.9642	6.5801	6.8491	6.0175	4.5043
C4	3.0728	2.4999	1.4412		1.3571	2.5000	3.0932	4.4147	5.4034	5.6007	4.9053	3.5806	4.0878	3.4451	2.1583	1.0900	2.1069	4.8530	6.3791	6.6645	5.6410	3.7096
C5	3.0670	3.0972	2.5020	1.3571		1.4706	2.4854	3.5962	4.4147	4.5508	3.8354	2.4673	4.0998	4.1703	3.4091	2.0928	1.0905	4.1550	5.3797	5.6202	4.6085	2.6256
C6	2.4957	3.0469	3.0505	2.5000	1.4706		1.4691	2.4854	3.0932	3.1224	2.5099	1.3637	3.4526	4.0796	4.0821	3.4578	2.1961	3.3173	4.1293	4.1925	3.4101	2.0917
C7	1.3637	2.5099	3.1224	3.0932	2.4854	1.4691		1.4706	2.5000	3.0505	3.0469	2.4957	2.0917	3.4101	4.1925	4.1293	3.3173	2.1961	3.4578	4.0821	4.0796	3.4526
C8	2.4673	3.8354	4.5508	4.4147	3.5962	2.4854	1.4706		1.3571	2.5020	3.0972	3.0670	2.6256	4.6085	5.6202	5.3797	4.1550	1.0905	2.0928	3.4091	4.1703	4.0998
C9	3.5806	4.9053	5.6007	5.4034	4.4147	3.0932	2.5000	1.3571		1.4412	2.4999	3.0728	3.7096	5.6410	6.6645	6.3791	4.8530	2.1069	1.0900	2.1583	3.4451	4.0878
C10	4.1676	5.2769	5.8360	5.6007	4.5508	3.1224	3.0505	2.5020	1.4412		1.3649	2.5060	4.5043	6.0175	6.8491	6.5801	4.9642	3.4587	2.1555	1.0887	2.0973	3.4010
C11	4.1824	4.9951	5.2769	4.9053	3.8354	2.5099	3.0469	3.0972	2.4999	1.3649		1.4370	4.8084	5.8168	6.2292	5.8232	4.2024	4.1562	3.3927	2.1000	1.0894	2.1547
C12	3.6160	4.1824	4.1676	3.5806	2.4673	1.3637	2.4957	3.0670	3.0728	2.5060	1.4370		4.4824	5.1344	5.1110	4.4347	2.8293	4.0611	4.0879	3.4499	2.1497	1.0911
H13	1.0911	2.1547	3.4010	4.0878	4.0998	3.4526	2.0917	2.6256	3.7096	4.5043	4.8084	4.4824		2.4212	4.2220	5.0511	5.0432	2.6969	4.3673	5.3296	5.7729	5.4303
H14	2.1497	1.0894	2.0973	3.4451	4.1703	4.0796	3.4101	4.6085	5.6410	6.0175	5.8168	5.1344	2.4212		2.3580	4.2139	5.2259	4.8970	6.5022	6.8896	6.5881	5.7729
H15	3.4499	2.1000	1.0887	2.1583	3.4091	4.0821	4.1925	5.6202	6.6645	6.8491	6.2292	5.1110	4.2220	2.3580		2.4290	4.2566	6.0025	7.6465	7.8380	6.8896	5.3296
H16	4.0879	3.3927	2.1555	1.0900	2.0928	3.4578	4.1293	5.3797	6.3791	6.5801	5.8232	4.4347	5.0511	4.2139	2.4290		2.3738	5.7323	7.3253	7.6465	6.5022	4.3673
H17	4.0611	4.1562	3.4587	2.1069	1.0905	2.1961	3.3173	4.1550	4.8530	4.9642	4.2024	2.8293	5.0432	5.2259	4.2566	2.3738		4.6407	5.7323	6.0025	4.8970	2.6969
H18	2.8293	4.2024	4.9642	4.8530	4.1550	3.3173	2.1961	1.0905	2.1069	3.4587	4.1562	4.0611	2.6969	4.8970	6.0025	5.7323	4.6407		2.3738	4.2566	5.2259	5.0432
H19	4.4347	5.8232	6.5801	6.3791	5.3797	4.1293	3.4578	2.0928	1.0900	2.1555	3.3927	4.0879	4.3673	6.5022	7.6465	7.3253	5.7323	2.3738		2.4290	4.2139	5.0511
H20	5.1110	6.2292	6.8491	6.6645	5.6202	4.1925	4.0821	3.4091	2.1583	1.0887	2.1000	3.4499	5.3296	6.8896	7.8380	7.6465	6.0025	4.2566	2.4290		2.3580	4.2220
H21	5.1344	5.8168	6.0175	5.6410	4.6085	3.4101	4.0796	4.1703	3.4451	2.0973	1.0894	2.1497	5.7729	6.5881	6.8896	6.5022	4.8970	5.2259	4.2139	2.3580		2.4212
H22	4.4824	4.8084	4.5043	3.7096	2.6256	2.0917	3.4526	4.0998	4.0878	3.4010	2.1547	1.0911	5.4303	5.7729	5.3296	4.3673	2.6969	5.0432	5.0511	4.2220	2.4212

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.842	C1	C2	H14	115.942
C1	C7	C6	123.493	C1	C7	C8	120.992
C2	C1	C7	127.297	C2	C1	H13	116.257
C2	C3	C4	125.953	C2	C3	H15	117.273
C3	C2	H14	116.982	C3	C4	C5	126.767
C3	C4	H16	116.084	C4	C3	H15	116.416
C4	C5	C6	124.238	C4	C5	H17	118.403
C5	C4	H16	117.149	C5	C6	C7	115.443
C5	C6	C12	120.992	C6	C5	H17	117.303
C6	C7	C8	115.443	C6	C12	C11	127.297
C6	C12	H22	116.444	C7	C1	H13	116.444
C7	C6	C12	123.493	C7	C8	C9	124.238
C7	C8	H18	117.303	C8	C9	C10	126.767
C8	C9	H19	117.149	C9	C8	H18	118.403
C9	C10	C11	125.953	C9	C10	H20	116.416
C10	C9	H19	116.084	C10	C11	C12	126.842
C10	C11	H21	116.982	C11	C10	H20	117.273
C11	C12	H22	116.257	C12	C11	H21	115.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2=FULL/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)