CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-463.210986
Energy at 298.15K	-463.220761
HF Energy	-463.210986
Nuclear repulsion energy	608.762498

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3060	3.12
2	A	3166	3041	23.52
3	A	3163	3037	0.12
4	A	3146	3021	0.12
5	A	3144	3019	0.22
6	A	1713	1645	2.12
7	A	1651	1585	2.14
8	A	1592	1529	1.45
9	A	1494	1434	0.06
10	A	1472	1413	0.00
11	A	1428	1371	0.73
12	A	1288	1237	0.17
13	A	1275	1225	0.03
14	A	1234	1185	0.30
15	A	1069	1026	0.58
16	A	1002	962	1.35
17	A	991	952	0.02
18	A	973	935	0.01
19	A	904	868	16.46
20	A	897	861	0.02
21	A	826	793	3.08
22	A	789	758	0.93
23	A	733	704	61.37
24	A	650	624	1.87
25	A	581	558	0.12
26	A	426	409	4.15
27	A	392	376	4.24
28	A	363	349	1.57
29	A	301	289	1.26
30	A	127	122	0.88
31	A	67	65	0.02
32	B	3186	3060	89.43
33	B	3168	3042	78.41
34	B	3161	3035	5.36
35	B	3148	3023	2.57
36	B	3143	3018	23.57
37	B	1685	1618	11.30
38	B	1653	1587	105.80
39	B	1578	1515	26.18
40	B	1498	1439	3.48
41	B	1434	1377	4.49
42	B	1365	1311	2.25
43	B	1294	1243	12.02
44	B	1262	1212	0.61
45	B	1135	1090	2.23
46	B	1056	1014	2.51
47	B	997	958	1.75
48	B	990	951	1.40
49	B	943	906	4.00
50	B	925	888	0.16
51	B	884	849	13.07
52	B	823	790	49.14
53	B	755	725	7.34
54	B	664	638	6.74
55	B	597	573	20.97
56	B	587	563	0.01
57	B	430	413	1.13
58	B	358	344	0.65
59	B	286	275	0.33
60	B	163	156	2.87

Unscaled Zero Point Vibrational Energy (zpe) 39602.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 38030.1 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/6-31G*

A	B	C
0.06677	0.02453	0.01924

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	1.077	-0.199
C2	1.151	2.417	-0.583
C3	-0.022	3.059	-0.344
C4	-1.151	2.508	0.370
C5	-1.437	1.208	0.614
C6	-0.739	-0.003	0.134
C7	0.739	0.003	0.134
C8	1.437	-1.208	0.614
C9	1.151	-2.508	0.370
C10	0.022	-3.059	-0.344
C11	-1.151	-2.417	-0.583
C12	-1.518	-1.077	-0.199
H13	2.592	0.891	-0.190
H14	1.945	2.992	-1.057
H15	-0.102	4.102	-0.642
H16	-1.862	3.238	0.755
H17	-2.336	1.006	1.195
H18	2.336	-1.006	1.195
H19	1.862	-3.238	0.755
H20	0.102	-4.102	-0.642
H21	-1.945	-2.992	-1.057
H22	-2.592	-0.891	-0.190

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		1.4409	2.5138	3.0811	3.0680	2.5242	1.3682	2.4271	3.6486	4.4010	4.4133	3.7230	1.0898	2.1410	3.4599	4.1236	4.0995	2.6372	4.4330	5.3877	5.4116	4.5569
C2	1.4409		1.3580	2.4925	3.0969	3.1526	2.5512	3.8280	5.0158	5.5959	5.3533	4.4133	2.1352	1.0891	2.1009	3.3972	4.1606	4.0352	5.8542	6.6028	6.2498	5.0102
C3	2.5138	1.3580		1.4451	2.5194	3.1810	3.1852	4.6104	5.7337	6.1182	5.5959	4.4010	3.3993	2.0925	1.0877	2.1511	3.4557	4.9453	6.6640	7.1684	6.3891	4.7150
C4	3.0811	2.4925	1.4451		1.3531	2.5554	3.1465	4.5351	5.5186	5.7337	5.0158	3.6486	4.1152	3.4425	2.1599	1.0897	2.0838	5.0189	6.4992	6.8033	5.7371	3.7338
C5	3.0680	3.0969	2.5194	1.3531		1.4784	2.5335	3.7554	4.5351	4.6104	3.8280	2.4271	4.1208	4.1727	3.4256	2.0786	1.0895	4.4138	5.5383	5.6698	4.5488	2.5269
C6	2.5242	3.1526	3.1810	2.5554	1.4784		1.4777	2.5335	3.1465	3.1852	2.5512	1.3682	3.4637	4.1939	4.2261	3.4860	2.1674	3.4043	4.1970	4.2557	3.4359	2.0800
C7	1.3682	2.5512	3.1852	3.1465	2.5335	1.4777		1.4784	2.5554	3.1810	3.1526	2.5242	2.0800	3.4359	4.2557	4.1970	3.4043	2.1674	3.4860	4.2261	4.1939	3.4637
C8	2.4271	3.8280	4.6104	4.5351	3.7554	2.5335	1.4784		1.3531	2.5194	3.0969	3.0680	2.5269	4.5488	5.6698	5.5383	4.4138	1.0895	2.0786	3.4256	4.1727	4.1208
C9	3.6486	5.0158	5.7337	5.5186	4.5351	3.1465	2.5554	1.3531		1.4451	2.4925	3.0811	3.7338	5.7371	6.8033	6.4992	5.0189	2.0838	1.0897	2.1599	3.4425	4.1152
C10	4.4010	5.5959	6.1182	5.7337	4.6104	3.1852	3.1810	2.5194	1.4451		1.3580	2.5138	4.7150	6.3891	7.1684	6.6640	4.9453	3.4557	2.1511	1.0877	2.0925	3.3993
C11	4.4133	5.3533	5.5959	5.0158	3.8280	2.5512	3.1526	3.0969	2.4925	1.3580		1.4409	5.0102	6.2498	6.6028	5.8542	4.0352	4.1606	3.3972	2.1009	1.0891	2.1352
C12	3.7230	4.4133	4.4010	3.6486	2.4271	1.3682	2.5242	3.0680	3.0811	2.5138	1.4409		4.5569	5.4116	5.3877	4.4330	2.6372	4.0995	4.1236	3.4599	2.1410	1.0898
H13	1.0898	2.1352	3.3993	4.1152	4.1208	3.4637	2.0800	2.5269	3.7338	4.7150	5.0102	4.5569		2.3635	4.2158	5.1222	5.1203	2.3628	4.2982	5.5977	6.0339	5.4814
H14	2.1410	1.0891	2.0925	3.4425	4.1727	4.1939	3.4359	4.5488	5.7371	6.3891	6.2498	5.4116	2.3635		2.3650	4.2230	5.2290	4.6057	6.4889	7.3412	7.1368	6.0339
H15	3.4599	2.1009	1.0877	2.1599	3.4256	4.2261	4.2557	5.6698	6.8033	7.1684	6.6028	5.3877	4.2158	2.3650		2.4075	4.2371	5.9511	7.7257	8.2068	7.3412	5.5977
H16	4.1236	3.3972	2.1511	1.0897	2.0786	3.4860	4.1970	5.5383	6.4992	6.6640	5.8542	4.4330	5.1222	4.2230	2.4075		2.3238	5.9858	7.4702	7.7257	6.4889	4.2982
H17	4.0995	4.1606	3.4557	2.0838	1.0895	2.1674	3.4043	4.4138	5.0189	4.9453	4.0352	2.6372	5.1203	5.2290	4.2371	2.3238		5.0873	5.9858	5.9511	4.6057	2.3628
H18	2.6372	4.0352	4.9453	5.0189	4.4138	3.4043	2.1674	1.0895	2.0838	3.4557	4.1606	4.0995	2.3628	4.6057	5.9511	5.9858	5.0873		2.3238	4.2371	5.2290	5.1203
H19	4.4330	5.8542	6.6640	6.4992	5.5383	4.1970	3.4860	2.0786	1.0897	2.1511	3.3972	4.1236	4.2982	6.4889	7.7257	7.4702	5.9858	2.3238		2.4075	4.2230	5.1222
H20	5.3877	6.6028	7.1684	6.8033	5.6698	4.2557	4.2261	3.4256	2.1599	1.0877	2.1009	3.4599	5.5977	7.3412	8.2068	7.7257	5.9511	4.2371	2.4075		2.3650	4.2158
H21	5.4116	6.2498	6.3891	5.7371	4.5488	3.4359	4.1939	4.1727	3.4425	2.0925	1.0891	2.1410	6.0339	7.1368	7.3412	6.4889	4.6057	5.2290	4.2230	2.3650		2.3635
H22	4.5569	5.0102	4.7150	3.7338	2.5269	2.0800	3.4637	4.1208	4.1152	3.3993	2.1352	1.0898	5.4814	6.0339	5.5977	4.2982	2.3628	5.1203	5.1222	4.2158	2.3635

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.810	C1	C2	H14	114.912
C1	C7	C6	124.947	C1	C7	C8	116.947
C2	C1	C7	130.495	C2	C1	H13	114.359
C2	C3	C4	125.518	C2	C3	H15	117.987
C3	C2	H14	117.122	C3	C4	C5	128.385
C3	C4	H16	115.413	C4	C3	H15	116.313
C4	C5	C6	128.924	C4	C5	H17	116.691
C5	C4	H16	116.201	C5	C6	C7	117.974
C5	C6	C12	116.947	C6	C5	H17	114.283
C6	C7	C8	117.974	C6	C12	C11	130.495
C6	C12	H22	115.138	C7	C1	H13	115.138
C7	C6	C12	124.947	C7	C8	C9	128.924
C7	C8	H18	114.283	C8	C9	C10	128.385
C8	C9	H19	116.201	C9	C8	H18	116.691
C9	C10	C11	125.518	C9	C10	H20	116.313
C10	C9	H19	115.413	C10	C11	C12	127.810
C10	C11	H21	117.122	C11	C10	H20	117.987
C11	C12	H22	114.359	C12	C11	H21	114.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.216
2	C	-0.114
3	C	-0.142
4	C	-0.109
5	C	-0.195
6	C	0.119
7	C	0.119
8	C	-0.195
9	C	-0.109
10	C	-0.142
11	C	-0.114
12	C	-0.216
13	H	0.125
14	H	0.131
15	H	0.129
16	H	0.133
17	H	0.141
18	H	0.141
19	H	0.133
20	H	0.129
21	H	0.131
22	H	0.125

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	0.256	0.256
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.261	-0.800	0.000
y	-0.800	-61.782	0.000
z	0.000	0.000	-72.534

Traceless
	x	y	z
x	3.897	-0.800	0.000
y	-0.800	6.116	0.000
z	0.000	0.000	-10.013

Polar
3z²-r²	-20.026
x²-y²	-1.479
xy	-0.800
xz	0.000
yz	0.000

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

	x	y	z
x	19.212	0.229	0.000
y	0.229	31.291	0.000
z	0.000	0.000	8.515

<r²> (average value of r²) Å²

<r²>	555.699
(<r²>)^1/2	23.573

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B3LYP/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)