CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-73.735108
Energy at 298.15K	-73.744741
HF Energy	-73.735108
Nuclear repulsion energy	299.895627

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3060	3.66
2	A	3138	3042	30.35
3	A	3134	3038	0.63
4	A	3116	3021	0.16
5	A	3115	3019	0.15
6	A	1671	1619	2.77
7	A	1609	1559	3.32
8	A	1555	1508	1.32
9	A	1464	1419	0.09
10	A	1441	1397	0.00
11	A	1398	1355	0.94
12	A	1259	1220	0.08
13	A	1248	1210	0.06
14	A	1208	1171	0.45
15	A	1042	1010	0.96
16	A	992	961	0.85
17	A	982	952	0.54
18	A	949	920	0.14
19	A	900	872	18.52
20	A	882	855	2.18
21	A	818	793	6.36
22	A	779	755	1.84
23	A	726	704	86.97
24	A	638	618	2.21
25	A	568	551	0.08
26	A	418	406	6.34
27	A	383	371	5.06
28	A	356	345	1.36
29	A	291	282	2.33
30	A	124	121	1.32
31	A	64	62	0.02
32	B	3155	3059	115.78
33	B	3139	3043	99.37
34	B	3131	3035	4.56
35	B	3119	3023	4.41
36	B	3113	3018	23.31
37	B	1641	1591	8.67
38	B	1610	1561	97.93
39	B	1536	1489	24.20
40	B	1467	1422	3.85
41	B	1404	1361	4.13
42	B	1335	1294	2.59
43	B	1264	1225	12.87
44	B	1235	1198	0.79
45	B	1109	1075	2.09
46	B	1030	998	2.27
47	B	990	959	0.15
48	B	981	951	2.97
49	B	928	899	3.27
50	B	907	879	1.30
51	B	874	847	14.40
52	B	814	789	59.43
53	B	743	720	13.66
54	B	651	631	8.27
55	B	584	566	23.54
56	B	575	558	0.30
57	B	421	408	1.19
58	B	350	340	1.10
59	B	278	270	0.40
60	B	158	153	3.01

Unscaled Zero Point Vibrational Energy (zpe) 38980.4 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 37787.6 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/CEP-121G*

A	B	C
0.06571	0.02428	0.01912

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.529	1.076	-0.202
C2	1.152	2.418	-0.609
C3	-0.025	3.067	-0.363
C4	-1.152	2.524	0.384
C5	-1.440	1.218	0.641
C6	-0.744	0.000	0.142
C7	0.744	-0.000	0.142
C8	1.440	-1.218	0.641
C9	1.152	-2.524	0.384
C10	0.025	-3.067	-0.363
C11	-1.152	-2.418	-0.609
C12	-1.529	-1.076	-0.202
H13	2.605	0.890	-0.194
H14	1.941	2.989	-1.103
H15	-0.108	4.108	-0.677
H16	-1.854	3.261	0.779
H17	-2.330	1.020	1.242
H18	2.330	-1.020	1.242
H19	1.854	-3.261	0.779
H20	0.108	-4.108	-0.677
H21	-1.941	-2.989	-1.103
H22	-2.605	-0.890	-0.194

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		1.4526	2.5313	3.1023	3.0895	2.5375	1.3752	2.4455	3.6661	4.4102	4.4222	3.7382	1.0923	2.1544	3.4789	4.1448	4.1201	2.6682	4.4579	5.3960	5.4190	4.5770
C2	1.4526		1.3667	2.5108	3.1179	3.1629	2.5648	3.8561	5.0406	5.6051	5.3565	4.4222	2.1493	1.0915	2.1094	3.4167	4.1838	4.0788	5.8881	6.6095	6.2480	5.0226
C3	2.5313	1.3667		1.4568	2.5355	3.1905	3.2025	4.6394	5.7623	6.1348	5.6051	4.4102	3.4188	2.1019	1.0904	2.1650	3.4756	4.9831	6.6994	7.1837	6.3945	4.7267
C4	3.1023	2.5108	1.4568		1.3613	2.5678	3.1657	4.5596	5.5483	5.7623	5.0406	3.6661	4.1372	3.4625	2.1736	1.0922	2.0942	5.0416	6.5308	6.8336	5.7636	3.7547
C5	3.0895	3.1179	2.5355	1.3613		1.4894	2.5503	3.7732	4.5596	4.6394	3.8561	2.4455	4.1436	4.1958	3.4441	2.0884	1.0919	4.4257	5.5620	5.7017	4.5815	2.5490
C6	2.5375	3.1629	3.1905	2.5678	1.4894		1.4876	2.5503	3.1657	3.2025	2.5648	1.3752	3.4812	4.2056	4.2370	3.5029	2.1831	3.4203	4.2176	4.2750	3.4518	2.0901
C7	1.3752	2.5648	3.2025	3.1657	2.5503	1.4876		1.4894	2.5678	3.1905	3.1629	2.5375	2.0901	3.4518	4.2750	4.2176	3.4203	2.1831	3.5029	4.2370	4.2056	3.4812
C8	2.4455	3.8561	4.6394	4.5596	3.7732	2.5503	1.4894		1.3613	2.5355	3.1179	3.0895	2.5490	4.5815	5.7017	5.5620	4.4257	1.0919	2.0884	3.4441	4.1958	4.1436
C9	3.6661	5.0406	5.7623	5.5483	4.5596	3.1657	2.5678	1.3613		1.4568	2.5108	3.1023	3.7547	5.7636	6.8336	6.5308	5.0416	2.0942	1.0922	2.1736	3.4625	4.1372
C10	4.4102	5.6051	6.1348	5.7623	4.6394	3.2025	3.1905	2.5355	1.4568		1.3667	2.5313	4.7267	6.3945	7.1837	6.6994	4.9831	3.4756	2.1650	1.0904	2.1019	3.4188
C11	4.4222	5.3565	5.6051	5.0406	3.8561	2.5648	3.1629	3.1179	2.5108	1.3667		1.4526	5.0226	6.2480	6.6095	5.8881	4.0788	4.1838	3.4167	2.1094	1.0915	2.1493
C12	3.7382	4.4222	4.4102	3.6661	2.4455	1.3752	2.5375	3.0895	3.1023	2.5313	1.4526		4.5770	5.4190	5.3960	4.4579	2.6682	4.1201	4.1448	3.4789	2.1544	1.0923
H13	1.0923	2.1493	3.4188	4.1372	4.1436	3.4812	2.0901	2.5490	3.7547	4.7267	5.0226	4.5770		2.3817	4.2372	5.1431	5.1412	2.4054	4.3288	5.6078	6.0440	5.5054
H14	2.1544	1.0915	2.1019	3.4625	4.1958	4.2056	3.4518	4.5815	5.7636	6.3945	6.2480	5.4190	2.3817		2.3735	4.2446	5.2547	4.6605	6.5273	7.3421	7.1268	6.0440
H15	3.4789	2.1094	1.0904	2.1736	3.4441	4.2370	4.2750	5.7017	6.8336	7.1837	6.6095	5.3960	4.2372	2.3735		2.4263	4.2609	5.9940	7.7637	8.2195	7.3421	5.6078
H16	4.1448	3.4167	2.1650	1.0922	2.0884	3.5029	4.2176	5.5620	6.5308	6.6994	5.8881	4.4579	5.1431	4.2446	2.4263		2.3369	6.0036	7.5019	7.7637	6.5273	4.3288
H17	4.1201	4.1838	3.4756	2.0942	1.0919	2.1831	3.4203	4.4257	5.0416	4.9831	4.0788	2.6682	5.1412	5.2547	4.2609	2.3369		5.0867	6.0036	5.9940	4.6605	2.4054
H18	2.6682	4.0788	4.9831	5.0416	4.4257	3.4203	2.1831	1.0919	2.0942	3.4756	4.1838	4.1201	2.4054	4.6605	5.9940	6.0036	5.0867		2.3369	4.2609	5.2547	5.1412
H19	4.4579	5.8881	6.6994	6.5308	5.5620	4.2176	3.5029	2.0884	1.0922	2.1650	3.4167	4.1448	4.3288	6.5273	7.7637	7.5019	6.0036	2.3369		2.4263	4.2446	5.1431
H20	5.3960	6.6095	7.1837	6.8336	5.7017	4.2750	4.2370	3.4441	2.1736	1.0904	2.1094	3.4789	5.6078	7.3421	8.2195	7.7637	5.9940	4.2609	2.4263		2.3735	4.2372
H21	5.4190	6.2480	6.3945	5.7636	4.5815	3.4518	4.2056	4.1958	3.4625	2.1019	1.0915	2.1544	6.0440	7.1268	7.3421	6.5273	4.6605	5.2547	4.2446	2.3735		2.3817
H22	4.5770	5.0226	4.7267	3.7547	2.5490	2.0901	3.4812	4.1436	4.1372	3.4188	2.1493	1.0923	5.5054	6.0440	5.6078	4.3288	2.4054	5.1412	5.1431	4.2372	2.3817

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.729	C1	C2	H14	114.994
C1	C7	C6	124.788	C1	C7	C8	117.174
C2	C1	C7	130.163	C2	C1	H13	114.510
C2	C3	C4	125.526	C2	C3	H15	117.862
C3	C2	H14	117.096	C3	C4	C5	128.204
C3	C4	H16	115.543	C4	C3	H15	116.413
C4	C5	C6	128.463	C4	C5	H17	116.802
C5	C4	H16	116.251	C5	C6	C7	117.891
C5	C6	C12	117.174	C6	C5	H17	114.631
C6	C7	C8	117.891	C6	C12	C11	130.163
C6	C12	H22	115.305	C7	C1	H13	115.305
C7	C6	C12	124.788	C7	C8	C9	128.463
C7	C8	H18	114.631	C8	C9	C10	128.204
C8	C9	H19	116.251	C9	C8	H18	116.802
C9	C10	C11	125.526	C9	C10	H20	116.413
C10	C9	H19	115.543	C10	C11	C12	127.729
C10	C11	H21	117.096	C11	C10	H20	117.862
C11	C12	H22	114.510	C12	C11	H21	114.994

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.402
2	C	-0.152
3	C	-0.230
4	C	-0.102
5	C	-0.341
6	C	0.279
7	C	0.279
8	C	-0.341
9	C	-0.102
10	C	-0.230
11	C	-0.152
12	C	-0.402
13	H	0.202
14	H	0.183
15	H	0.183
16	H	0.185
17	H	0.196
18	H	0.196
19	H	0.185
20	H	0.183
21	H	0.183
22	H	0.202

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	0.210	0.210
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.756	-0.904	0.000
y	-0.904	-62.221	0.000
z	0.000	0.000	-74.299

Traceless
	x	y	z
x	4.504	-0.904	0.000
y	-0.904	6.807	0.000
z	0.000	0.000	-11.311

Polar
3z²-r²	-22.622
x²-y²	-1.535
xy	-0.904
xz	0.000
yz	0.000

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

	x	y	z
x	21.073	0.236	0.000
y	0.236	33.568	0.000
z	0.000	0.000	11.261

<r²> (average value of r²) Å²

<r²>	428.881
(<r²>)^1/2	20.709

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)