CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-463.051459
Energy at 298.15K	-463.061015
HF Energy	-463.051459
Nuclear repulsion energy	610.811855

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3071	3.31
2	A	3090	3050	21.18
3	A	3087	3047	0.73
4	A	3069	3029	0.06
5	A	3069	3029	0.43
6	A	1639	1618	1.70
7	A	1582	1562	4.71
8	A	1521	1501	1.37
9	A	1443	1425	0.07
10	A	1421	1403	0.00
11	A	1379	1362	1.02
12	A	1244	1228	0.05
13	A	1234	1218	0.03
14	A	1192	1177	0.40
15	A	1048	1034	1.25
16	A	974	961	0.69
17	A	966	954	0.24
18	A	947	935	0.29
19	A	879	868	7.14
20	A	872	860	4.25
21	A	806	795	2.73
22	A	760	750	0.01
23	A	706	697	73.00
24	A	644	636	3.02
25	A	567	559	0.03
26	A	422	416	5.26
27	A	378	373	4.60
28	A	351	346	1.74
29	A	286	283	2.75
30	A	117	116	1.10
31	A	63	62	0.01
32	B	3111	3071	74.77
33	B	3091	3051	66.20
34	B	3085	3045	4.44
35	B	3071	3031	3.70
36	B	3067	3027	19.93
37	B	1611	1590	20.98
38	B	1584	1564	97.11
39	B	1517	1497	35.71
40	B	1448	1429	6.36
41	B	1385	1367	6.37
42	B	1313	1296	3.14
43	B	1246	1230	14.41
44	B	1222	1206	1.35
45	B	1112	1098	3.47
46	B	1027	1013	3.35
47	B	970	957	0.84
48	B	963	950	3.50
49	B	924	912	7.81
50	B	903	891	0.00
51	B	853	842	11.83
52	B	795	784	54.81
53	B	725	715	13.96
54	B	648	640	7.74
55	B	577	569	28.38
56	B	571	564	0.83
57	B	416	411	0.95
58	B	352	347	1.54
59	B	279	275	0.57
60	B	144	142	3.71

Unscaled Zero Point Vibrational Energy (zpe) 38437.0 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 37937.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.06664	0.02476	0.01967

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.514	-1.063	-0.217
C2	-1.131	-2.378	-0.637
C3	0.042	-3.024	-0.385
C4	1.131	-2.499	0.395
C5	1.407	-1.203	0.678
C6	0.735	0.000	0.159
C7	-0.735	-0.000	0.159
C8	-1.407	1.203	0.678
C9	-1.131	2.499	0.395
C10	-0.042	3.024	-0.385
C11	1.131	2.378	-0.637
C12	1.514	1.063	-0.217
H13	-2.587	-0.872	-0.224
H14	-1.908	-2.947	-1.146
H15	0.132	-4.059	-0.708
H16	1.820	-3.239	0.801
H17	2.267	-1.004	1.317
H18	-2.267	1.004	1.317
H19	-1.820	3.239	0.801
H20	-0.132	4.059	-0.708
H21	1.908	2.947	-1.146
H22	2.587	0.872	-0.224

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		1.4326	2.5088	3.0710	3.0586	2.5155	1.3708	2.4384	3.6344	4.3469	4.3606	3.6999	1.0900	2.1373	3.4526	4.1093	4.0809	2.6820	4.4317	5.3277	5.3531	4.5346
C2	1.4326		1.3630	2.4894	3.0914	3.1259	2.5391	3.8246	4.9850	5.5161	5.2667	4.3606	2.1351	1.0891	2.1031	3.3941	4.1542	4.0679	5.8392	6.5141	6.1525	4.9556
C3	2.5088	1.3630		1.4382	2.5119	3.1493	3.1689	4.5928	5.6994	6.0479	5.5161	4.3469	3.4014	2.0950	1.0877	2.1478	3.4535	4.9448	6.6406	7.0917	6.3017	4.6558
C4	3.0710	2.4894	1.4382		1.3553	2.5411	3.1272	4.4971	5.4857	5.6994	4.9850	3.6344	4.1052	3.4366	2.1557	1.0899	2.0921	4.9665	6.4651	6.7682	5.7130	3.7237
C5	3.0586	3.0914	2.5119	1.3553		1.4725	2.5107	3.7025	4.4971	4.5928	3.8246	2.4384	4.1084	4.1669	3.4212	2.0815	1.0895	4.3335	5.4918	5.6540	4.5606	2.5513
C6	2.5155	3.1259	3.1493	2.5411	1.4725		1.4692	2.5107	3.1272	3.1689	2.5391	1.3708	3.4555	4.1681	4.1938	3.4760	2.1673	3.3702	4.1748	4.2394	3.4302	2.0829
C7	1.3708	2.5391	3.1689	3.1272	2.5107	1.4692		1.4725	2.5411	3.1493	3.1259	2.5155	2.0829	3.4302	4.2394	4.1748	3.3702	2.1673	3.4760	4.1938	4.1681	3.4555
C8	2.4384	3.8246	4.5928	4.4971	3.7025	2.5107	1.4725		1.3553	2.5119	3.0914	3.0586	2.5513	4.5606	5.6540	5.4918	4.3335	1.0895	2.0815	3.4212	4.1669	4.1084
C9	3.6344	4.9850	5.6994	5.4857	4.4971	3.1272	2.5411	1.3553		1.4382	2.4894	3.0710	3.7237	5.7130	6.7682	6.4651	4.9665	2.0921	1.0899	2.1557	3.4366	4.1052
C10	4.3469	5.5161	6.0479	5.6994	4.5928	3.1689	3.1493	2.5119	1.4382		1.3630	2.5088	4.6558	6.3017	7.0917	6.6406	4.9448	3.4535	2.1478	1.0877	2.0950	3.4014
C11	4.3606	5.2667	5.5161	4.9850	3.8246	2.5391	3.1259	3.0914	2.4894	1.3630		1.4326	4.9556	6.1525	6.5141	5.8392	4.0679	4.1542	3.3941	2.1031	1.0891	2.1351
C12	3.6999	4.3606	4.3469	3.6344	2.4384	1.3708	2.5155	3.0586	3.0710	2.5088	1.4326		4.5346	5.3531	5.3277	4.4317	2.6820	4.0809	4.1093	3.4526	2.1373	1.0900
H13	1.0900	2.1351	3.4014	4.1052	4.1084	3.4555	2.0829	2.5513	3.7237	4.6558	4.9556	4.5346		2.3701	4.2164	5.1064	5.0947	2.4488	4.3059	5.5293	5.9700	5.4600
H14	2.1373	1.0891	2.0950	3.4366	4.1669	4.1681	3.4302	4.5606	5.7130	6.3017	6.1525	5.3531	2.3701		2.3636	4.2159	5.2226	4.6698	6.4861	7.2408	7.0218	5.9700
H15	3.4526	2.1031	1.0877	2.1557	3.4212	4.1938	4.2394	5.6540	6.7682	7.0917	6.5141	5.3277	4.2164	2.3636		2.4081	4.2418	5.9565	7.7033	8.1213	7.2408	5.5293
H16	4.1093	3.3941	2.1478	1.0899	2.0815	3.4760	4.1748	5.4918	6.4651	6.6406	5.8392	4.4317	5.1064	4.2159	2.4081		2.3373	5.9137	7.4308	7.7033	6.4861	4.3059
H17	4.0809	4.1542	3.4535	2.0921	1.0895	2.1673	3.3702	4.3335	4.9665	4.9448	4.0679	2.6820	5.0947	5.2226	4.2418	2.3373		4.9587	5.9137	5.9565	4.6698	2.4488
H18	2.6820	4.0679	4.9448	4.9665	4.3335	3.3702	2.1673	1.0895	2.0921	3.4535	4.1542	4.0809	2.4488	4.6698	5.9565	5.9137	4.9587		2.3373	4.2418	5.2226	5.0947
H19	4.4317	5.8392	6.6406	6.4651	5.4918	4.1748	3.4760	2.0815	1.0899	2.1478	3.3941	4.1093	4.3059	6.4861	7.7033	7.4308	5.9137	2.3373		2.4081	4.2159	5.1064
H20	5.3277	6.5141	7.0917	6.7682	5.6540	4.2394	4.1938	3.4212	2.1557	1.0877	2.1031	3.4526	5.5293	7.2408	8.1213	7.7033	5.9565	4.2418	2.4081		2.3636	4.2164
H21	5.3531	6.1525	6.3017	5.7130	4.5606	3.4302	4.1681	4.1669	3.4366	2.0950	1.0891	2.1373	5.9700	7.0218	7.2408	6.4861	4.6698	5.2226	4.2159	2.3636		2.3701
H22	4.5346	4.9556	4.6558	3.7237	2.5513	2.0829	3.4555	4.1084	4.1052	3.4014	2.1351	1.0900	5.4600	5.9700	5.5293	4.3059	2.4488	5.0947	5.1064	4.2164	2.3701

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.458	C1	C2	H14	113.850
C1	C7	C6	125.913	C1	C7	C8	113.762
C2	C1	C7	133.396	C2	C1	H13	111.806
C2	C3	C4	125.247	C2	C3	H15	118.677
C3	C2	H14	117.630	C3	C4	C5	129.481
C3	C4	H16	114.717	C4	C3	H15	116.042
C4	C5	C6	133.194	C4	C5	H17	114.987
C5	C4	H16	115.789	C5	C6	C7	120.283
C5	C6	C12	113.762	C6	C5	H17	111.775
C6	C7	C8	120.283	C6	C12	C11	133.396
C6	C12	H22	114.786	C7	C1	H13	114.786
C7	C6	C12	125.913	C7	C8	C9	133.194
C7	C8	H18	111.775	C8	C9	C10	129.481
C8	C9	H19	115.789	C9	C8	H18	114.987
C9	C10	C11	125.247	C9	C10	H20	116.042
C10	C9	H19	114.717	C10	C11	C12	128.458
C10	C11	H21	117.630	C11	C10	H20	118.677
C11	C12	H22	111.806	C12	C11	H21	113.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.443
2	C	-0.262
3	C	-0.260
4	C	-0.096
5	C	-0.485
6	C	1.046
7	C	1.046
8	C	-0.485
9	C	-0.096
10	C	-0.260
11	C	-0.262
12	C	-0.443
13	H	0.089
14	H	0.099
15	H	0.100
16	H	0.099
17	H	0.113
18	H	0.113
19	H	0.099
20	H	0.100
21	H	0.099
22	H	0.089

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	0.238	0.238
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.159	-0.897	0.000
y	-0.897	-64.192	0.000
z	0.000	0.000	-74.085

Traceless
	x	y	z
x	3.980	-0.897	0.000
y	-0.897	5.430	0.000
z	0.000	0.000	-9.410

Polar
3z²-r²	-18.820
x²-y²	-0.967
xy	-0.897
xz	0.000
yz	0.000

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

	x	y	z
x	22.570	-0.017	0.000
y	-0.017	35.428	0.000
z	0.000	0.000	14.421

<r²> (average value of r²) Å²

<r²>	550.084
(<r²>)^1/2	23.454

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)