CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-457.086374
Energy at 298.15K	-457.095633
HF Energy	-457.086374
Nuclear repulsion energy	604.062918

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3504	3094	0.02
2	A	3489	3081	0.08
3	A	3484	3076	0.72
4	A	3475	3069	0.00
5	A	3465	3060	0.83
6	A	1850	1634	1.95
7	A	1786	1577	0.14
8	A	1723	1522	2.14
9	A	1592	1406	0.01
10	A	1562	1380	0.01
11	A	1517	1339	0.82
12	A	1362	1203	0.02
13	A	1344	1186	0.07
14	A	1306	1154	0.10
15	A	1124	993	0.02
16	A	1078	952	0.38
17	A	1072	947	0.05
18	A	1028	908	0.15
19	A	961	849	8.79
20	A	937	827	1.23
21	A	866	765	2.59
22	A	831	734	2.03
23	A	770	680	35.82
24	A	683	603	0.82
25	A	599	529	0.00
26	A	432	382	2.89
27	A	416	368	5.00
28	A	378	334	1.43
29	A	303	268	0.82
30	A	128	113	0.56
31	A	66	58	0.06
32	B	3504	3094	16.43
33	B	3489	3081	2.37
34	B	3484	3077	14.74
35	B	3475	3069	40.00
36	B	3466	3061	17.18
37	B	1821	1608	8.26
38	B	1784	1575	106.93
39	B	1701	1502	15.73
40	B	1590	1404	4.04
41	B	1520	1342	5.44
42	B	1443	1275	0.92
43	B	1365	1206	7.18
44	B	1331	1176	0.28
45	B	1199	1059	1.09
46	B	1110	980	2.28
47	B	1076	950	0.64
48	B	1072	946	1.71
49	B	993	877	0.66
50	B	968	854	1.51
51	B	935	825	8.48
52	B	870	769	23.86
53	B	795	702	3.61
54	B	687	607	3.63
55	B	624	551	13.03
56	B	611	539	0.91
57	B	444	392	0.93
58	B	363	320	0.12
59	B	281	248	0.33
60	B	182	161	1.24

Unscaled Zero Point Vibrational Energy (zpe) 42654.9 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 37668.5 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 HSEh1PBE/STO-3G

A	B	C
0.06559	0.02421	0.01883

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.534	1.080	-0.177
C2	1.171	2.440	-0.561
C3	-0.003	3.084	-0.337
C4	-1.171	2.529	0.350
C5	-1.469	1.230	0.582
C6	-0.748	-0.006	0.139
C7	0.748	0.006	0.139
C8	1.469	-1.230	0.582
C9	1.171	-2.529	0.350
C10	0.003	-3.084	-0.337
C11	-1.171	-2.440	-0.561
C12	-1.534	-1.080	-0.177
H13	2.615	0.897	-0.154
H14	1.983	3.018	-1.020
H15	-0.079	4.138	-0.627
H16	-1.895	3.273	0.706
H17	-2.408	1.024	1.112
H18	2.408	-1.024	1.112
H19	1.895	-3.273	0.706
H20	0.079	-4.138	-0.627
H21	-1.983	-3.018	-1.020
H22	-2.615	-0.897	-0.154

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		1.4592	2.5302	3.1132	3.1013	2.5469	1.3690	2.4322	3.6653	4.4398	4.4564	3.7531	1.0967	2.1608	3.4867	4.1653	4.1485	2.6178	4.4564	5.4362	5.4669	4.5970
C2	1.4592		1.3570	2.5140	3.1209	3.1862	2.5685	3.8552	5.0516	5.6505	5.4129	4.4564	2.1526	1.0980	2.1096	3.4206	4.1972	4.0412	5.8965	6.6686	6.3210	5.0634
C3	2.5302	1.3570		1.4643	2.5360	3.2133	3.2039	4.6492	5.7746	6.1675	5.6505	4.4398	3.4159	2.1015	1.0963	2.1693	3.4829	4.9784	6.7153	7.2282	6.4519	4.7653
C4	3.1132	2.5140	1.4643		1.3527	2.5778	3.1764	4.5984	5.5727	5.7746	5.0516	3.6653	4.1533	3.4737	2.1764	1.0981	2.0922	5.0998	6.5713	6.8529	5.7712	3.7521
C5	3.1013	3.1209	2.5360	1.3527		1.4972	2.5706	3.8316	4.5984	4.6492	3.8552	2.4322	4.1636	4.2054	3.4426	2.0908	1.0983	4.5160	5.6220	5.7159	4.5690	2.5257
C6	2.5469	3.1862	3.2133	2.5778	1.4972		1.4953	2.5706	3.1764	3.2039	2.5685	1.3690	3.4945	4.2365	4.2666	3.5193	2.1827	3.4560	4.2405	4.2837	3.4567	2.0904
C7	1.3690	2.5685	3.2039	3.1764	2.5706	1.4953		1.4972	2.5778	3.2133	3.1862	2.5469	2.0904	3.4567	4.2837	4.2405	3.4560	2.1827	3.5193	4.2666	4.2365	3.4945
C8	2.4322	3.8552	4.6492	4.5984	3.8316	2.5706	1.4972		1.3527	2.5360	3.1209	3.1013	2.5257	4.5690	5.7159	5.6220	4.5160	1.0983	2.0908	3.4426	4.2054	4.1636
C9	3.6653	5.0516	5.7746	5.5727	4.5984	3.1764	2.5778	1.3527		1.4643	2.5140	3.1132	3.7521	5.7712	6.8529	6.5713	5.0998	2.0922	1.0981	2.1764	3.4737	4.1533
C10	4.4398	5.6505	6.1675	5.7746	4.6492	3.2039	3.2133	2.5360	1.4643		1.3570	2.5302	4.7653	6.4519	7.2282	6.7153	4.9784	3.4829	2.1693	1.0963	2.1015	3.4159
C11	4.4564	5.4129	5.6505	5.0516	3.8552	2.5685	3.1862	3.1209	2.5140	1.3570		1.4592	5.0634	6.3210	6.6686	5.8965	4.0412	4.1972	3.4206	2.1096	1.0980	2.1526
C12	3.7531	4.4564	4.4398	3.6653	2.4322	1.3690	2.5469	3.1013	3.1132	2.5302	1.4592		4.5970	5.4669	5.4362	4.4564	2.6178	4.1485	4.1653	3.4867	2.1608	1.0967
H13	1.0967	2.1526	3.4159	4.1533	4.1636	3.4945	2.0904	2.5257	3.7521	4.7653	5.0634	4.5970		2.3766	4.2414	5.1702	5.1826	2.3103	4.3183	5.6578	6.1018	5.5301
H14	2.1608	1.0980	2.1015	3.4737	4.2054	4.2365	3.4567	4.5690	5.7712	6.4519	6.3210	5.4669	2.3766		2.3800	4.2534	5.2740	4.5898	6.5242	7.4160	7.2236	6.1018
H15	3.4867	2.1096	1.0963	2.1764	3.4426	4.2666	4.2837	5.7159	6.8529	7.2282	6.6686	5.4362	4.2414	2.3800		2.4134	4.2602	5.9883	7.7845	8.2779	7.4160	5.6578
H16	4.1653	3.4206	2.1693	1.0981	2.0908	3.5193	4.2405	5.6220	6.5713	6.7153	5.8965	4.4564	5.1702	4.2534	2.4134		2.3422	6.0948	7.5639	7.7845	6.5242	4.3183
H17	4.1485	4.1972	3.4829	2.0922	1.0983	2.1827	3.4560	4.5160	5.0998	4.9784	4.0412	2.6178	5.1826	5.2740	4.2602	2.3422		5.2338	6.0948	5.9883	4.5898	2.3103
H18	2.6178	4.0412	4.9784	5.0998	4.5160	3.4560	2.1827	1.0983	2.0922	3.4829	4.1972	4.1485	2.3103	4.5898	5.9883	6.0948	5.2338		2.3422	4.2602	5.2740	5.1826
H19	4.4564	5.8965	6.7153	6.5713	5.6220	4.2405	3.5193	2.0908	1.0981	2.1693	3.4206	4.1653	4.3183	6.5242	7.7845	7.5639	6.0948	2.3422		2.4134	4.2534	5.1702
H20	5.4362	6.6686	7.2282	6.8529	5.7159	4.2837	4.2666	3.4426	2.1764	1.0963	2.1096	3.4867	5.6578	7.4160	8.2779	7.7845	5.9883	4.2602	2.4134		2.3800	4.2414
H21	5.4669	6.3210	6.4519	5.7712	4.5690	3.4567	4.2365	4.2054	3.4737	2.1015	1.0980	2.1608	6.1018	7.2236	7.4160	6.5242	4.5898	5.2740	4.2534	2.3800		2.3766
H22	4.5970	5.0634	4.7653	3.7521	2.5257	2.0904	3.4945	4.1636	4.1533	3.4159	2.1526	1.0967	5.5301	6.1018	5.6578	4.3183	2.3103	5.1826	5.1702	4.2414	2.3766

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.872	C1	C2	H14	114.603
C1	C7	C6	125.484	C1	C7	C8	116.039
C2	C1	C7	130.485	C2	C1	H13	113.998
C2	C3	C4	125.978	C2	C3	H15	118.219
C3	C2	H14	117.356	C3	C4	C5	128.340
C3	C4	H16	114.937	C4	C3	H15	115.662
C4	C5	C6	129.442	C4	C5	H17	116.833
C5	C4	H16	116.718	C5	C6	C7	118.407
C5	C6	C12	116.039	C6	C5	H17	113.588
C6	C7	C8	118.407	C6	C12	C11	130.485
C6	C12	H22	115.510	C7	C1	H13	115.510
C7	C6	C12	125.484	C7	C8	C9	129.442
C7	C8	H18	113.588	C8	C9	C10	128.340
C8	C9	H19	116.718	C9	C8	H18	116.833
C9	C10	C11	125.978	C9	C10	H20	115.662
C10	C9	H19	114.937	C10	C11	C12	127.872
C10	C11	H21	117.356	C11	C10	H20	118.219
C11	C12	H22	113.998	C12	C11	H21	114.603

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	-0.077
3	C	-0.089
4	C	-0.081
5	C	-0.076
6	C	0.006
7	C	0.006
8	C	-0.076
9	C	-0.081
10	C	-0.089
11	C	-0.077
12	C	-0.097
13	H	0.079
14	H	0.084
15	H	0.083
16	H	0.085
17	H	0.084
18	H	0.084
19	H	0.085
20	H	0.083
21	H	0.084
22	H	0.079

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.308	0.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-59.351	-0.676	0.000
y	-0.676	-58.602	0.000
z	0.000	0.000	-66.795

Traceless
	x	y	z
x	3.348	-0.676	0.000
y	-0.676	4.471	0.000
z	0.000	0.000	-7.819

Polar
3z²-r²	-15.638
x²-y²	-0.749
xy	-0.676
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.970	0.462	0.000
y	0.462	22.226	0.000
z	0.000	0.000	3.800

<r²> (average value of r²) Å²

<r²>	562.263
(<r²>)^1/2	23.712

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: HSEh1PBE/STO-3G

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: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)