CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-462.776712
Energy at 298.15K	-462.786523
HF Energy	-462.776712
Nuclear repulsion energy	612.980081

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3065	4.13
2	A	3173	3045	23.14
3	A	3169	3041	2.83
4	A	3151	3024	0.64
5	A	3150	3023	0.14
6	A	1721	1652	3.75
7	A	1666	1599	3.59
8	A	1621	1556	0.81
9	A	1491	1431	0.02
10	A	1458	1399	0.06
11	A	1421	1364	1.25
12	A	1277	1225	0.05
13	A	1263	1212	0.09
14	A	1227	1177	0.46
15	A	1075	1031	1.17
16	A	999	959	1.17
17	A	990	950	0.09
18	A	974	934	0.11
19	A	904	867	15.86
20	A	896	860	1.74
21	A	829	795	3.11
22	A	783	751	0.23
23	A	726	697	85.47
24	A	666	639	3.54
25	A	583	559	0.01
26	A	431	414	5.67
27	A	386	370	6.81
28	A	358	344	1.23
29	A	293	282	2.63
30	A	127	122	1.41
31	A	71	68	0.00
32	B	3193	3064	85.43
33	B	3174	3045	69.24
34	B	3167	3039	3.69
35	B	3153	3026	10.93
36	B	3149	3022	11.95
37	B	1690	1622	17.90
38	B	1667	1600	79.08
39	B	1593	1528	20.17
40	B	1491	1431	4.59
41	B	1420	1363	5.60
42	B	1346	1292	1.58
43	B	1277	1225	7.34
44	B	1254	1203	1.52
45	B	1145	1099	1.75
46	B	1054	1012	2.59
47	B	993	953	1.14
48	B	987	947	1.92
49	B	951	913	4.38
50	B	927	890	0.21
51	B	876	841	14.65
52	B	813	780	55.72
53	B	747	717	17.59
54	B	662	636	10.98
55	B	596	572	5.70
56	B	588	564	19.28
57	B	422	405	1.46
58	B	360	345	1.41
59	B	285	273	0.40
60	B	157	151	3.12

Unscaled Zero Point Vibrational Energy (zpe) 39603.9 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 38003.9 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/6-311G*

A	B	C
0.06684	0.02497	0.01992

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	1.049	-0.222
C2	1.118	2.360	-0.659
C3	-0.040	3.004	-0.390
C4	-1.118	2.488	0.413
C5	-1.400	1.201	0.692
C6	-0.735	0.001	0.159
C7	0.735	-0.001	0.159
C8	1.400	-1.201	0.692
C9	1.118	-2.488	0.413
C10	0.040	-3.004	-0.390
C11	-1.118	-2.360	-0.659
C12	-1.509	-1.049	-0.222
H13	2.582	0.867	-0.216
H14	1.882	2.917	-1.197
H15	-0.140	4.031	-0.729
H16	-1.788	3.234	0.838
H17	-2.248	1.006	1.346
H18	2.248	-1.006	1.346
H19	1.788	-3.234	0.838
H20	0.140	-4.031	-0.729
H21	-1.882	-2.917	-1.197
H22	-2.582	-0.867	-0.216

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		1.4353	2.4996	3.0617	3.0523	2.5054	1.3591	2.4309	3.6148	4.3138	4.3254	3.6749	1.0892	2.1398	3.4451	4.0943	4.0713	2.6884	4.4210	5.2857	5.3080	4.5177
C2	1.4353		1.3527	2.4833	3.0834	3.1088	2.5278	3.8183	4.9646	5.4771	5.2222	4.3254	2.1369	1.0880	2.0936	3.3838	4.1456	4.0766	5.8287	6.4656	6.0937	4.9300
C3	2.4996	1.3527		1.4395	2.5037	3.1301	3.1518	4.5740	5.6698	6.0080	5.4771	4.3138	3.3872	2.0868	1.0868	2.1481	3.4468	4.9321	6.6149	7.0455	6.2528	4.6345
C4	3.0617	2.4833	1.4395		1.3469	2.5287	3.1140	4.4749	5.4556	5.6698	4.9646	3.6148	4.0887	3.4318	2.1548	1.0887	2.0846	4.9406	6.4315	6.7372	5.6912	3.7147
C5	3.0523	3.0834	2.5037	1.3469		1.4710	2.5073	3.6883	4.4749	4.5740	3.8183	2.4309	4.0980	4.1573	3.4086	2.0749	1.0890	4.3132	5.4631	5.6361	4.5559	2.5497
C6	2.5054	3.1088	3.1301	2.5287	1.4710		1.4702	2.5073	3.1140	3.1518	2.5278	1.3591	3.4492	4.1459	4.1693	3.4666	2.1695	3.3651	4.1584	4.2212	3.4164	2.0757
C7	1.3591	2.5278	3.1518	3.1140	2.5073	1.4702		1.4710	2.5287	3.1301	3.1088	2.5054	2.0757	3.4164	4.2212	4.1584	3.3651	2.1695	3.4666	4.1693	4.1459	3.4492
C8	2.4309	3.8183	4.5740	4.4749	3.6883	2.5073	1.4710		1.3469	2.5037	3.0834	3.0523	2.5497	4.5559	5.6361	5.4631	4.3132	1.0890	2.0749	3.4086	4.1573	4.0980
C9	3.6148	4.9646	5.6698	5.4556	4.4749	3.1140	2.5287	1.3469		1.4395	2.4833	3.0617	3.7147	5.6912	6.7372	6.4315	4.9406	2.0846	1.0887	2.1548	3.4318	4.0887
C10	4.3138	5.4771	6.0080	5.6698	4.5740	3.1518	3.1301	2.5037	1.4395		1.3527	2.4996	4.6345	6.2528	7.0455	6.6149	4.9321	3.4468	2.1481	1.0868	2.0868	3.3872
C11	4.3254	5.2222	5.4771	4.9646	3.8183	2.5278	3.1088	3.0834	2.4833	1.3527		1.4353	4.9300	6.0937	6.4656	5.8287	4.0766	4.1456	3.3838	2.0936	1.0880	2.1369
C12	3.6749	4.3254	4.3138	3.6148	2.4309	1.3591	2.5054	3.0523	3.0617	2.4996	1.4353		4.5177	5.3080	5.2857	4.4210	2.6884	4.0713	4.0943	3.4451	2.1398	1.0892
H13	1.0892	2.1369	3.3872	4.0887	4.0980	3.4492	2.0757	2.5497	3.7147	4.6345	4.9300	4.5177		2.3777	4.2055	5.0804	5.0790	2.4615	4.3085	5.4978	5.9343	5.4486
H14	2.1398	1.0880	2.0868	3.4318	4.1573	4.1459	3.4164	4.5559	5.6912	6.2528	6.0937	5.3080	2.3777		2.3557	4.2083	5.2134	4.6889	6.4794	7.1785	6.9428	5.9343
H15	3.4451	2.0936	1.0868	2.1548	3.4086	4.1693	4.2212	5.6361	6.7372	7.0455	6.4656	5.2857	4.2055	2.3557		2.4100	4.2316	5.9482	7.6782	8.0674	7.1785	5.4978
H16	4.0943	3.3838	2.1481	1.0887	2.0749	3.4666	4.1584	5.4631	6.4315	6.6149	5.8287	4.4210	5.0804	4.2083	2.4100		2.3313	5.8754	7.3901	7.6782	6.4794	4.3085
H17	4.0713	4.1456	3.4468	2.0846	1.0890	2.1695	3.3651	4.3132	4.9406	4.9321	4.0766	2.6884	5.0790	5.2134	4.2316	2.3313		4.9261	5.8754	5.9482	4.6889	2.4615
H18	2.6884	4.0766	4.9321	4.9406	4.3132	3.3651	2.1695	1.0890	2.0846	3.4468	4.1456	4.0713	2.4615	4.6889	5.9482	5.8754	4.9261		2.3313	4.2316	5.2134	5.0790
H19	4.4210	5.8287	6.6149	6.4315	5.4631	4.1584	3.4666	2.0749	1.0887	2.1481	3.3838	4.0943	4.3085	6.4794	7.6782	7.3901	5.8754	2.3313		2.4100	4.2083	5.0804
H20	5.2857	6.4656	7.0455	6.7372	5.6361	4.2212	4.1693	3.4086	2.1548	1.0868	2.0936	3.4451	5.4978	7.1785	8.0674	7.6782	5.9482	4.2316	2.4100		2.3557	4.2055
H21	5.3080	6.0937	6.2528	5.6912	4.5559	3.4164	4.1459	4.1573	3.4318	2.0868	1.0880	2.1398	5.9343	6.9428	7.1785	6.4794	4.6889	5.2134	4.2083	2.3557		2.3777
H22	4.5177	4.9300	4.6345	3.7147	2.5497	2.0757	3.4492	4.0980	4.0887	3.3872	2.1369	1.0892	5.4486	5.9343	5.4978	4.3085	2.4615	5.0790	5.0804	4.2055	2.3777

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.393	C1	C2	H14	115.299
C1	C7	C6	124.580	C1	C7	C8	118.340
C2	C1	C7	129.515	C2	C1	H13	114.964
C2	C3	C4	125.564	C2	C3	H15	117.825
C3	C2	H14	117.104	C3	C4	C5	127.906
C3	C4	H16	115.655	C4	C3	H15	116.375
C4	C5	C6	127.571	C4	C5	H17	117.292
C5	C4	H16	116.437	C5	C6	C7	116.961
C5	C6	C12	118.340	C6	C5	H17	115.053
C6	C7	C8	116.961	C6	C12	C11	129.515
C6	C12	H22	115.508	C7	C1	H13	115.508
C7	C6	C12	124.580	C7	C8	C9	127.571
C7	C8	H18	115.053	C8	C9	C10	127.906
C8	C9	H19	116.437	C9	C8	H18	117.292
C9	C10	C11	125.564	C9	C10	H20	116.375
C10	C9	H19	115.655	C10	C11	C12	127.393
C10	C11	H21	117.104	C11	C10	H20	117.825
C11	C12	H22	114.964	C12	C11	H21	115.299

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.251
2	C	-0.190
3	C	-0.227
4	C	-0.174
5	C	-0.260
6	C	0.057
7	C	0.057
8	C	-0.260
9	C	-0.174
10	C	-0.227
11	C	-0.190
12	C	-0.251
13	H	0.204
14	H	0.206
15	H	0.206
16	H	0.208
17	H	0.221
18	H	0.221
19	H	0.208
20	H	0.206
21	H	0.206
22	H	0.204

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	0.266	0.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.621	-0.925	0.000
y	-0.925	-61.730	0.000
z	0.000	0.000	-73.564

Traceless
	x	y	z
x	4.026	-0.925	0.000
y	-0.925	6.862	0.000
z	0.000	0.000	-10.889

Polar
3z²-r²	-21.777
x²-y²	-1.891
xy	-0.925
xz	0.000
yz	0.000

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

	x	y	z
x	19.569	0.035	0.000
y	0.035	30.844	0.000
z	0.000	0.000	10.666

<r²> (average value of r²) Å²

<r²>	544.312
(<r²>)^1/2	23.330

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)