CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-463.149676
Energy at 298.15K	-463.159616
HF Energy	-463.149676
Nuclear repulsion energy	614.727209

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3056	4.04
2	A	3183	3044	23.42
3	A	3172	3034	4.20
4	A	3160	3023	0.24
5	A	3158	3021	0.14
6	A	1741	1665	4.98
7	A	1690	1617	2.53
8	A	1655	1583	0.03
9	A	1487	1422	0.01
10	A	1446	1383	0.23
11	A	1416	1354	1.66
12	A	1274	1219	0.00
13	A	1259	1204	0.09
14	A	1220	1167	0.47
15	A	1069	1022	1.14
16	A	1020	976	0.27
17	A	1011	967	0.84
18	A	969	927	0.40
19	A	916	876	14.66
20	A	900	861	0.71
21	A	841	805	2.27
22	A	788	754	0.07
23	A	729	697	71.15
24	A	676	647	2.98
25	A	582	557	0.03
26	A	442	423	5.08
27	A	390	373	5.87
28	A	353	338	0.70
29	A	289	276	1.93
30	A	131	125	1.24
31	A	81	78	0.03
32	B	3194	3055	72.44
33	B	3183	3045	48.10
34	B	3171	3033	3.39
35	B	3162	3024	11.41
36	B	3158	3020	5.67
37	B	1709	1634	21.83
38	B	1691	1618	31.00
39	B	1612	1542	9.50
40	B	1484	1420	2.00
41	B	1414	1353	3.00
42	B	1344	1286	0.81
43	B	1269	1214	1.48
44	B	1254	1200	2.45
45	B	1138	1088	1.58
46	B	1050	1004	1.96
47	B	1019	975	0.02
48	B	1008	964	1.56
49	B	952	911	2.10
50	B	934	893	0.49
51	B	876	838	15.14
52	B	818	782	47.48
53	B	753	721	23.96
54	B	669	640	12.69
55	B	605	579	5.71
56	B	585	559	14.54
57	B	423	405	1.47
58	B	368	352	1.81
59	B	284	272	0.35
60	B	164	157	1.75

Unscaled Zero Point Vibrational Energy (zpe) 39766.8 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 38037.0 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 wB97X-D/6-311G**

A	B	C
0.06584	0.02529	0.02059

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.515	-1.118	-0.096
C2	-1.212	-2.519	-0.322
C3	-0.037	-3.149	-0.187
C4	1.212	-2.525	0.207
C5	1.514	-1.224	0.322
C6	0.741	0.015	0.074
C7	-0.741	-0.015	0.074
C8	-1.514	1.224	0.322
C9	-1.212	2.525	0.207
C10	0.037	3.149	-0.187
C11	1.212	2.519	-0.322
C12	1.515	1.118	-0.096
H13	-2.585	-0.930	-0.080
H14	-2.076	-3.120	-0.590
H15	-0.003	-4.221	-0.353
H16	2.021	-3.219	0.421
H17	2.538	-1.014	0.619
H18	-2.538	1.014	0.619
H19	-2.021	3.219	0.421
H20	0.003	4.221	-0.353
H21	2.076	3.120	-0.590
H22	2.585	0.930	-0.080

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		1.4506	2.5129	3.0835	3.0592	2.5303	1.3583	2.3795	3.6689	4.5414	4.5514	3.7657	1.0865	2.1367	3.4607	4.1450	4.1166	2.4711	4.3972	5.5566	5.5768	4.5831
C2	1.4506		1.3398	2.4811	3.0856	3.2236	2.5784	3.8100	5.0721	5.8053	5.5907	4.5514	2.1135	1.0863	2.0877	3.3901	4.1485	3.8894	5.8420	6.8484	6.5330	5.1354
C3	2.5129	1.3398		1.4507	2.5237	3.2684	3.2225	4.6435	5.8080	6.2979	5.8053	4.5414	3.3799	2.0787	1.0853	2.1471	3.4404	4.9229	6.6972	7.3715	6.6275	4.8503
C4	3.0835	2.4811	1.4507		1.3408	2.5871	3.1836	4.6370	5.6025	5.8080	5.0721	3.6689	4.1283	3.4354	2.1598	1.0866	2.0520	5.1730	6.5951	6.8766	5.7666	3.7296
C5	3.0592	3.0856	2.5237	1.3408		1.4812	2.5707	3.8935	4.6370	4.6435	3.8100	2.3795	4.1287	4.1610	3.4259	2.0606	1.0867	4.6382	5.6784	5.6907	4.4743	2.4394
C6	2.5303	3.2236	3.2684	2.5871	1.4812		1.4826	2.5707	3.1836	3.2225	2.5784	1.3583	3.4611	4.2667	4.3217	3.4952	2.1412	3.4710	4.2444	4.2914	3.4444	2.0642
C7	1.3583	2.5784	3.2225	3.1836	2.5707	1.4826		1.4812	2.5871	3.2684	3.2236	2.5303	2.0642	3.4444	4.2914	4.2444	3.4710	2.1412	3.4952	4.3217	4.2667	3.4611
C8	2.3795	3.8100	4.6435	4.6370	3.8935	2.5707	1.4812		1.3408	2.5237	3.0856	3.0592	2.4394	4.4743	5.6907	5.6784	4.6382	1.0867	2.0606	3.4259	4.1610	4.1287
C9	3.6689	5.0721	5.8080	5.6025	4.6370	3.1836	2.5871	1.3408		1.4507	2.4811	3.0835	3.7296	5.7666	6.8766	6.5951	5.1730	2.0520	1.0866	2.1598	3.4354	4.1283
C10	4.5414	5.8053	6.2979	5.8080	4.6435	3.2225	3.2684	2.5237	1.4507		1.3398	2.5129	4.8503	6.6275	7.3715	6.6972	4.9229	3.4404	2.1471	1.0853	2.0787	3.3799
C11	4.5514	5.5907	5.8053	5.0721	3.8100	2.5784	3.2236	3.0856	2.4811	1.3398		1.4506	5.1354	6.5330	6.8484	5.8420	3.8894	4.1485	3.3901	2.0877	1.0863	2.1135
C12	3.7657	4.5514	4.5414	3.6689	2.3795	1.3583	2.5303	3.0592	3.0835	2.5129	1.4506		4.5831	5.5768	5.5566	4.3972	2.4711	4.1166	4.1450	3.4607	2.1367	1.0865
H13	1.0865	2.1135	3.3799	4.1283	4.1287	3.4611	2.0642	2.4394	3.7296	4.8503	5.1354	4.5831		2.3051	4.1912	5.1672	5.1707	2.0670	4.2173	5.7712	6.1960	5.4944
H14	2.1367	1.0863	2.0787	3.4354	4.1610	4.2667	3.4444	4.4743	5.7666	6.6275	6.5330	5.5768	2.3051		2.3592	4.2211	5.2139	4.3321	6.4192	7.6331	7.4951	6.1960
H15	3.4607	2.0877	1.0853	2.1598	3.4259	4.3217	4.2914	5.6907	6.8766	7.3715	6.8484	5.5566	4.1912	2.3592		2.3873	4.2051	5.8971	7.7472	8.4416	7.6331	5.7712
H16	4.1450	3.3901	2.1471	1.0866	2.0606	3.4952	4.2444	5.6784	6.5951	6.6972	5.8420	4.3972	5.1672	4.2211	2.3873		2.2731	6.2242	7.6014	7.7472	6.4192	4.2173
H17	4.1166	4.1485	3.4404	2.0520	1.0867	2.1412	3.4710	4.6382	5.1730	4.9229	3.8894	2.4711	5.1707	5.2139	4.2051	2.2731		5.4659	6.2242	5.8971	4.3321	2.0670
H18	2.4711	3.8894	4.9229	5.1730	4.6382	3.4710	2.1412	1.0867	2.0520	3.4404	4.1485	4.1166	2.0670	4.3321	5.8971	6.2242	5.4659		2.2731	4.2051	5.2139	5.1707
H19	4.3972	5.8420	6.6972	6.5951	5.6784	4.2444	3.4952	2.0606	1.0866	2.1471	3.3901	4.1450	4.2173	6.4192	7.7472	7.6014	6.2242	2.2731		2.3873	4.2211	5.1672
H20	5.5566	6.8484	7.3715	6.8766	5.6907	4.2914	4.3217	3.4259	2.1598	1.0853	2.0877	3.4607	5.7712	7.6331	8.4416	7.7472	5.8971	4.2051	2.3873		2.3592	4.1912
H21	5.5768	6.5330	6.6275	5.7666	4.4743	3.4444	4.2667	4.1610	3.4354	2.0787	1.0863	2.1367	6.1960	7.4951	7.6331	6.4192	4.3321	5.2139	4.2211	2.3592		2.3051
H22	4.5831	5.1354	4.8503	3.7296	2.4394	2.0642	3.4611	4.1287	4.1283	3.3799	2.1135	1.0865	5.4944	6.1960	5.7712	4.2173	2.0670	5.1707	5.1672	4.1912	2.3051

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.414	C1	C2	H14	113.984
C1	C7	C6	125.862	C1	C7	C8	113.793
C2	C1	C7	133.227	C2	C1	H13	112.022
C2	C3	C4	125.477	C2	C3	H15	118.454
C3	C2	H14	117.540	C3	C4	C5	129.350
C3	C4	H16	114.849	C4	C3	H15	116.039
C4	C5	C6	132.857	C4	C5	H17	115.014
C5	C4	H16	115.790	C5	C6	C7	120.309
C5	C6	C12	113.793	C6	C5	H17	112.080
C6	C7	C8	120.309	C6	C12	C11	133.227
C6	C12	H22	114.742	C7	C1	H13	114.742
C7	C6	C12	125.862	C7	C8	C9	132.857
C7	C8	H18	112.080	C8	C9	C10	129.350
C8	C9	H19	115.790	C9	C8	H18	115.014
C9	C10	C11	125.477	C9	C10	H20	116.039
C10	C9	H19	114.849	C10	C11	C12	128.414
C10	C11	H21	117.540	C11	C10	H20	118.454
C11	C12	H22	112.022	C12	C11	H21	113.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.100
2	C	-0.101
3	C	-0.131
4	C	-0.089
5	C	-0.126
6	C	-0.037
7	C	-0.037
8	C	-0.126
9	C	-0.089
10	C	-0.131
11	C	-0.101
12	C	-0.100
13	H	0.107
14	H	0.115
15	H	0.114
16	H	0.117
17	H	0.130
18	H	0.130
19	H	0.117
20	H	0.114
21	H	0.115
22	H	0.107

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	0.253	0.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.406	-1.036	0.000
y	-1.036	-62.454	0.000
z	0.000	0.000	-72.169

Traceless
	x	y	z
x	2.905	-1.036	0.000
y	-1.036	5.834	0.000
z	0.000	0.000	-8.739

Polar
3z²-r²	-17.478
x²-y²	-1.952
xy	-1.036
xz	0.000
yz	0.000

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

	x	y	z
x	18.970	-0.071	0.000
y	-0.071	28.445	0.000
z	0.000	0.000	11.479

<r²> (average value of r²) Å²

<r²>	535.472
(<r²>)^1/2	23.140

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: wB97X-D/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: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)