CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-461.816895
Energy at 298.15K	-461.826375
HF Energy	-460.220859
Nuclear repulsion energy	614.375805

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3043	5.80
2	A	3187	3029	27.14
3	A	3180	3022	1.73
4	A	3166	3009	0.05
5	A	3165	3007	0.95
6	A	1681	1597	5.98
7	A	1636	1554	0.69
8	A	1590	1511	0.01
9	A	1485	1411	0.01
10	A	1436	1365	1.00
11	A	1416	1346	2.48
12	A	1271	1208	0.01
13	A	1248	1186	0.01
14	A	1206	1146	0.18
15	A	1074	1021	1.12
16	A	973	924	1.20
17	A	927	881	0.08
18	A	910	865	0.56
19	A	894	850	2.33
20	A	849	807	6.69
21	A	820	779	1.34
22	A	762	724	1.41
23	A	709	674	70.93
24	A	683	649	1.24
25	A	543	516	0.00
26	A	428	406	2.59
27	A	373	354	6.32
28	A	339	322	0.54
29	A	270	257	2.05
30	A	129	123	1.18
31	A	74	71	0.13
32	B	3201	3042	68.70
33	B	3188	3029	40.86
34	B	3180	3022	2.85
35	B	3167	3009	11.51
36	B	3164	3007	6.42
37	B	1648	1566	18.02
38	B	1632	1551	12.50
39	B	1546	1470	1.63
40	B	1490	1416	2.48
41	B	1411	1341	4.67
42	B	1317	1252	1.49
43	B	1265	1202	0.67
44	B	1240	1178	2.26
45	B	1151	1093	1.63
46	B	1039	987	2.08
47	B	951	904	1.41
48	B	931	885	0.43
49	B	908	863	0.84
50	B	903	858	1.60
51	B	837	795	10.47
52	B	784	745	50.53
53	B	718	682	51.50
54	B	640	608	5.38
55	B	569	541	0.18
56	B	547	520	17.14
57	B	403	383	1.83
58	B	354	336	2.90
59	B	281	267	0.74
60	B	143	136	2.31

Unscaled Zero Point Vibrational Energy (zpe) 39115.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 37171.0 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 MP2/6-311G*

A	B	C
0.06475	0.02540	0.02115

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

Geometric Data calculated at MP2/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.523	-1.136	-0.098
C2	-1.220	-2.539	-0.313
C3	-0.030	-3.171	-0.178
C4	1.220	-2.538	0.205
C5	1.519	-1.219	0.314
C6	0.741	0.017	0.065
C7	-0.741	-0.017	0.065
C8	-1.519	1.219	0.314
C9	-1.220	2.538	0.205
C10	0.030	3.171	-0.178
C11	1.220	2.539	-0.313
C12	1.523	1.136	-0.098
H13	-2.596	-0.949	-0.083
H14	-2.086	-3.147	-0.572
H15	0.006	-4.248	-0.335
H16	2.037	-3.225	0.420
H17	2.547	-1.005	0.607
H18	-2.547	1.005	0.607
H19	-2.037	3.225	0.420
H20	-0.006	4.248	-0.335
H21	2.086	3.147	-0.572
H22	2.596	0.949	-0.083

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		1.4515	2.5256	3.0951	3.0713	2.5458	1.3755	2.3910	3.6988	4.5797	4.5915	3.8005	1.0896	2.1409	3.4749	4.1600	4.1329	2.4763	4.4220	5.5985	5.6211	4.6171
C2	1.4515		1.3546	2.4944	3.1050	3.2436	2.5955	3.8220	5.1033	5.8474	5.6345	4.5915	2.1160	1.0891	2.1029	3.4082	4.1705	3.8952	5.8681	6.8946	6.5826	5.1754
C3	2.5256	1.3546		1.4526	2.5404	3.2888	3.2431	4.6623	5.8443	6.3431	5.8474	4.5797	3.3967	2.0943	1.0881	2.1521	3.4568	4.9395	6.7308	7.4206	6.6746	4.8868
C4	3.0951	2.4944	1.4526		1.3566	2.6025	3.1967	4.6504	5.6311	5.8443	5.1033	3.6988	4.1438	3.4506	2.1655	1.0893	2.0667	5.1868	6.6228	6.9161	5.8021	3.7592
C5	3.0713	3.1050	2.5404	1.3566		1.4815	2.5721	3.8957	4.6504	4.6623	3.8220	2.3910	4.1436	4.1835	3.4473	2.0746	1.0900	4.6441	5.6928	5.7123	4.4905	2.4529
C6	2.5458	3.2436	3.2888	2.6025	1.4815		1.4820	2.5721	3.1967	3.2431	2.5955	1.3755	3.4771	4.2900	4.3454	3.5093	2.1451	3.4759	4.2587	4.3149	3.4660	2.0818
C7	1.3755	2.5955	3.2431	3.1967	2.5721	1.4820		1.4815	2.6025	3.2888	3.2436	2.5458	2.0818	3.4660	4.3149	4.2587	3.4759	2.1451	3.5093	4.3454	4.2900	3.4771
C8	2.3910	3.8220	4.6623	4.6504	3.8957	2.5721	1.4815		1.3566	2.5404	3.1050	3.0713	2.4529	4.4905	5.7123	5.6928	4.6441	1.0900	2.0746	3.4473	4.1835	4.1436
C9	3.6988	5.1033	5.8443	5.6311	4.6504	3.1967	2.6025	1.3566		1.4526	2.4944	3.0951	3.7592	5.8021	6.9161	6.6228	5.1868	2.0667	1.0893	2.1655	3.4506	4.1438
C10	4.5797	5.8474	6.3431	5.8443	4.6623	3.2431	3.2888	2.5404	1.4526		1.3546	2.5256	4.8868	6.6746	7.4206	6.7308	4.9395	3.4568	2.1521	1.0881	2.0943	3.3967
C11	4.5915	5.6345	5.8474	5.1033	3.8220	2.5955	3.2436	3.1050	2.4944	1.3546		1.4515	5.1754	6.5826	6.8946	5.8681	3.8952	4.1705	3.4082	2.1029	1.0891	2.1160
C12	3.8005	4.5915	4.5797	3.6988	2.3910	1.3755	2.5458	3.0713	3.0951	2.5256	1.4515		4.6171	5.6211	5.5985	4.4220	2.4763	4.1329	4.1600	3.4749	2.1409	1.0896
H13	1.0896	2.1160	3.3967	4.1438	4.1436	3.4771	2.0818	2.4529	3.7592	4.8868	5.1754	4.6171		2.3086	4.2094	5.1868	5.1899	2.0729	4.2411	5.8115	6.2402	5.5285
H14	2.1409	1.0891	2.0943	3.4506	4.1835	4.2900	3.4660	4.4905	5.8021	6.6746	6.5826	5.6211	2.3086		2.3763	4.2417	5.2389	4.3406	6.4487	7.6849	7.5511	6.2402
H15	3.4749	2.1029	1.0881	2.1655	3.4473	4.3454	4.3149	5.7123	6.9161	7.4206	6.8946	5.5985	4.2094	2.3763		2.3958	4.2259	5.9160	7.7837	8.4951	7.6849	5.8115
H16	4.1600	3.4082	2.1521	1.0893	2.0746	3.5093	4.2587	5.6928	6.6228	6.7308	5.8681	4.4220	5.1868	4.2417	2.3958		2.2856	6.2405	7.6291	7.7837	6.4487	4.2411
H17	4.1329	4.1705	3.4568	2.0667	1.0900	2.1451	3.4759	4.6441	5.1868	4.9395	3.8952	2.4763	5.1899	5.2389	4.2259	2.2856		5.4764	6.2405	5.9160	4.3406	2.0729
H18	2.4763	3.8952	4.9395	5.1868	4.6441	3.4759	2.1451	1.0900	2.0667	3.4568	4.1705	4.1329	2.0729	4.3406	5.9160	6.2405	5.4764		2.2856	4.2259	5.2389	5.1899
H19	4.4220	5.8681	6.7308	6.6228	5.6928	4.2587	3.5093	2.0746	1.0893	2.1521	3.4082	4.1600	4.2411	6.4487	7.7837	7.6291	6.2405	2.2856		2.3958	4.2417	5.1868
H20	5.5985	6.8946	7.4206	6.9161	5.7123	4.3149	4.3454	3.4473	2.1655	1.0881	2.1029	3.4749	5.8115	7.6849	8.4951	7.7837	5.9160	4.2259	2.3958		2.3763	4.2094
H21	5.6211	6.5826	6.6746	5.8021	4.4905	3.4660	4.2900	4.1835	3.4506	2.0943	1.0891	2.1409	6.2402	7.5511	7.6849	6.4487	4.3406	5.2389	4.2417	2.3763		2.3086
H22	4.6171	5.1754	4.8868	3.7592	2.4529	2.0818	3.4771	4.1436	4.1438	3.3967	2.1160	1.0896	5.5285	6.2402	5.8115	4.2411	2.0729	5.1899	5.1868	4.2094	2.3086

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.297	C1	C2	H14	114.088
C1	C7	C6	125.933	C1	C7	C8	113.572
C2	C1	C7	133.286	C2	C1	H13	111.966
C2	C3	C4	125.357	C2	C3	H15	118.423
C3	C2	H14	117.552	C3	C4	C5	129.434
C3	C4	H16	114.949	C4	C3	H15	116.191
C4	C5	C6	132.936	C4	C5	H17	114.856
C5	C4	H16	115.609	C5	C6	C7	120.440
C5	C6	C12	113.572	C6	C5	H17	112.162
C6	C7	C8	120.440	C6	C12	C11	133.286
C6	C12	H22	114.737	C7	C1	H13	114.737
C7	C6	C12	125.933	C7	C8	C9	132.936
C7	C8	H18	112.162	C8	C9	C10	129.434
C8	C9	H19	115.609	C9	C8	H18	114.856
C9	C10	C11	125.357	C9	C10	H20	116.191
C10	C9	H19	114.949	C10	C11	C12	128.297
C10	C11	H21	117.552	C11	C10	H20	118.423
C11	C12	H22	111.966	C12	C11	H21	114.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)