CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-463.362605
Energy at 298.15K	-463.372470
HF Energy	-463.362605
Nuclear repulsion energy	611.891873

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3062	2.90
2	A	3153	3044	17.83
3	A	3149	3040	0.19
4	A	3133	3024	0.03
5	A	3132	3024	0.40
6	A	1694	1635	2.92
7	A	1633	1577	3.73
8	A	1582	1527	1.21
9	A	1479	1428	0.01
10	A	1452	1402	0.03
11	A	1416	1367	1.20
12	A	1273	1229	0.00
13	A	1268	1224	0.06
14	A	1219	1176	0.49
15	A	1061	1025	1.16
16	A	1001	966	1.01
17	A	990	955	0.02
18	A	964	931	0.30
19	A	907	875	15.95
20	A	898	867	0.00
21	A	828	799	3.14
22	A	784	757	0.12
23	A	727	702	80.16
24	A	655	632	2.79
25	A	580	560	0.02
26	A	433	418	5.71
27	A	388	375	5.87
28	A	361	348	1.40
29	A	296	286	2.39
30	A	128	123	1.27
31	A	73	70	0.00
32	B	3171	3061	59.62
33	B	3154	3045	49.08
34	B	3147	3039	3.81
35	B	3135	3026	2.96
36	B	3131	3022	16.75
37	B	1665	1607	7.96
38	B	1635	1578	89.34
39	B	1558	1504	23.54
40	B	1483	1432	4.21
41	B	1423	1373	5.23
42	B	1348	1302	1.75
43	B	1278	1233	9.47
44	B	1255	1212	1.40
45	B	1126	1087	2.33
46	B	1046	1010	2.59
47	B	997	963	1.74
48	B	988	954	1.35
49	B	942	909	4.56
50	B	926	894	0.74
51	B	882	851	14.66
52	B	814	786	53.67
53	B	748	722	14.07
54	B	664	641	10.20
55	B	595	574	15.51
56	B	588	567	9.20
57	B	429	414	1.28
58	B	361	348	1.47
59	B	286	276	0.43
60	B	160	155	3.09

Unscaled Zero Point Vibrational Energy (zpe) 39379.2 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 38016.7 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 B3LYP/TZVP

A	B	C
0.06670	0.02486	0.01976

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	1.052	-0.216
C2	1.127	2.369	-0.644
C3	-0.034	3.015	-0.384
C4	-1.127	2.496	0.401
C5	-1.410	1.209	0.678
C6	-0.737	0.002	0.161
C7	0.737	-0.002	0.161
C8	1.410	-1.209	0.678
C9	1.127	-2.496	0.401
C10	0.034	-3.015	-0.384
C11	-1.127	-2.369	-0.644
C12	-1.511	-1.052	-0.216
H13	2.583	0.870	-0.214
H14	1.896	2.927	-1.167
H15	-0.126	4.043	-0.716
H16	-1.803	3.240	0.811
H17	-2.269	1.015	1.314
H18	2.269	-1.015	1.314
H19	1.803	-3.240	0.811
H20	0.126	-4.043	-0.716
H21	-1.896	-2.927	-1.167
H22	-2.583	-0.870	-0.214

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		1.4375	2.5043	3.0703	3.0597	2.5102	1.3607	2.4331	3.6215	4.3298	4.3408	3.6826	1.0866	2.1380	3.4471	4.1029	4.0789	2.6810	4.4228	5.3034	5.3244	4.5227
C2	1.4375		1.3533	2.4866	3.0868	3.1185	2.5338	3.8248	4.9760	5.4998	5.2465	4.3408	2.1338	1.0856	2.0924	3.3850	4.1468	4.0732	5.8343	6.4903	6.1208	4.9430
C3	2.5043	1.3533		1.4416	2.5068	3.1418	3.1610	4.5885	5.6863	6.0302	5.4998	4.3298	3.3879	2.0851	1.0845	2.1467	3.4464	4.9426	6.6281	7.0678	6.2763	4.6492
C4	3.0703	2.4866	1.4416		1.3471	2.5359	3.1258	4.4988	5.4772	5.6863	4.9760	3.6215	4.0966	3.4325	2.1541	1.0863	2.0816	4.9694	6.4545	6.7513	5.6979	3.7186
C5	3.0597	3.0868	2.5068	1.3471		1.4756	2.5188	3.7149	4.4988	4.5885	3.8248	2.4331	4.1055	4.1584	3.4095	2.0735	1.0861	4.3462	5.4901	5.6470	4.5553	2.5478
C6	2.5102	3.1185	3.1418	2.5359	1.4756		1.4744	2.5188	3.1258	3.1610	2.5338	1.3607	3.4520	4.1545	4.1804	3.4709	2.1687	3.3767	4.1699	4.2281	3.4188	2.0752
C7	1.3607	2.5338	3.1610	3.1258	2.5188	1.4744		1.4756	2.5359	3.1418	3.1185	2.5102	2.0752	3.4188	4.2281	4.1699	3.3767	2.1687	3.4709	4.1804	4.1545	3.4520
C8	2.4331	3.8248	4.5885	4.4988	3.7149	2.5188	1.4756		1.3471	2.5068	3.0868	3.0597	2.5478	4.5553	5.6470	5.4901	4.3462	1.0861	2.0735	3.4095	4.1584	4.1055
C9	3.6215	4.9760	5.6863	5.4772	4.4988	3.1258	2.5359	1.3471		1.4416	2.4866	3.0703	3.7186	5.6979	6.7513	6.4545	4.9694	2.0816	1.0863	2.1541	3.4325	4.0966
C10	4.3298	5.4998	6.0302	5.6863	4.5885	3.1610	3.1418	2.5068	1.4416		1.3533	2.5043	4.6492	6.2763	7.0678	6.6281	4.9426	3.4464	2.1467	1.0845	2.0851	3.3879
C11	4.3408	5.2465	5.4998	4.9760	3.8248	2.5338	3.1185	3.0868	2.4866	1.3533		1.4375	4.9430	6.1208	6.4903	5.8343	4.0732	4.1468	3.3850	2.0924	1.0856	2.1338
C12	3.6826	4.3408	4.3298	3.6215	2.4331	1.3607	2.5102	3.0597	3.0703	2.5043	1.4375		4.5227	5.3244	5.3034	4.4228	2.6810	4.0789	4.1029	3.4471	2.1380	1.0866
H13	1.0866	2.1338	3.3879	4.0966	4.1055	3.4520	2.0752	2.5478	3.7186	4.6492	4.9430	4.5227		2.3694	4.2027	5.0900	5.0890	2.4467	4.3071	5.5158	5.9489	5.4506
H14	2.1380	1.0856	2.0851	3.4325	4.1584	4.1545	3.4188	4.5553	5.6979	6.2763	6.1208	5.3244	2.3694		2.3539	4.2069	5.2120	4.6733	6.4779	7.2061	6.9758	5.9489
H15	3.4471	2.0924	1.0845	2.1541	3.4095	4.1804	4.2281	5.6470	6.7513	7.0678	6.4903	5.3034	4.2027	2.3539		2.4054	4.2285	5.9537	7.6880	8.0906	7.2061	5.5158
H16	4.1029	3.3850	2.1467	1.0863	2.0735	3.4709	4.1699	5.4901	6.4545	6.6281	5.8343	4.4228	5.0900	4.2069	2.4054		2.3285	5.9118	7.4168	7.6880	6.4779	4.3071
H17	4.0789	4.1468	3.4464	2.0816	1.0861	2.1687	3.3767	4.3462	4.9694	4.9426	4.0732	2.6810	5.0890	5.2120	4.2285	2.3285		4.9720	5.9118	5.9537	4.6733	2.4467
H18	2.6810	4.0732	4.9426	4.9694	4.3462	3.3767	2.1687	1.0861	2.0816	3.4464	4.1468	4.0789	2.4467	4.6733	5.9537	5.9118	4.9720		2.3285	4.2285	5.2120	5.0890
H19	4.4228	5.8343	6.6281	6.4545	5.4901	4.1699	3.4709	2.0735	1.0863	2.1467	3.3850	4.1029	4.3071	6.4779	7.6880	7.4168	5.9118	2.3285		2.4054	4.2069	5.0900
H20	5.3034	6.4903	7.0678	6.7513	5.6470	4.2281	4.1804	3.4095	2.1541	1.0845	2.0924	3.4471	5.5158	7.2061	8.0906	7.6880	5.9537	4.2285	2.4054		2.3539	4.2027
H21	5.3244	6.1208	6.2763	5.6979	4.5553	3.4188	4.1545	4.1584	3.4325	2.0851	1.0856	2.1380	5.9489	6.9758	7.2061	6.4779	4.6733	5.2120	4.2069	2.3539		2.3694
H22	4.5227	4.9430	4.6492	3.7186	2.5478	2.0752	3.4520	4.1055	4.0966	3.3879	2.1338	1.0866	5.4506	5.9489	5.5158	4.3071	2.4467	5.0890	5.0900	4.2027	2.3694

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.589	C1	C2	H14	115.142
C1	C7	C6	124.554	C1	C7	C8	118.094
C2	C1	C7	129.758	C2	C1	H13	114.707
C2	C3	C4	125.634	C2	C3	H15	117.835
C3	C2	H14	117.077	C3	C4	C5	127.994
C3	C4	H16	115.532	C4	C3	H15	116.301
C4	C5	C6	127.843	C4	C5	H17	117.229
C5	C4	H16	116.473	C5	C6	C7	117.262
C5	C6	C12	118.094	C6	C5	H17	114.834
C6	C7	C8	117.262	C6	C12	C11	129.758
C6	C12	H22	115.524	C7	C1	H13	115.524
C7	C6	C12	124.554	C7	C8	C9	127.843
C7	C8	H18	114.834	C8	C9	C10	127.994
C8	C9	H19	116.473	C9	C8	H18	117.229
C9	C10	C11	125.634	C9	C10	H20	116.301
C10	C9	H19	115.532	C10	C11	C12	127.589
C10	C11	H21	117.077	C11	C10	H20	117.835
C11	C12	H22	114.707	C12	C11	H21	115.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	C	-0.094
3	C	-0.151
4	C	-0.034
5	C	-0.265
6	C	0.067
7	C	0.067
8	C	-0.265
9	C	-0.034
10	C	-0.151
11	C	-0.094
12	C	-0.114
13	H	0.110
14	H	0.112
15	H	0.115
16	H	0.115
17	H	0.139
18	H	0.139
19	H	0.115
20	H	0.115
21	H	0.112
22	H	0.110

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	0.219	0.219
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.036	-0.911	0.000
y	-0.911	-63.674	0.000
z	0.000	0.000	-74.406

Traceless
	x	y	z
x	4.004	-0.911	0.000
y	-0.911	6.047	0.000
z	0.000	0.000	-10.051

Polar
3z²-r²	-20.102
x²-y²	-1.362
xy	-0.911
xz	0.000
yz	0.000

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

	x	y	z
x	20.871	0.151	0.000
y	0.151	32.419	0.000
z	0.000	0.000	12.658

<r²> (average value of r²) Å²

<r²>	548.007
(<r²>)^1/2	23.410

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)