CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-460.314802
Energy at 298.15K	-460.325397
HF Energy	-460.314802
Nuclear repulsion energy	616.131960

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3326	3014	1.26
2	A	3314	3004	28.59
3	A	3302	2993	0.10
4	A	3289	2981	0.61
5	A	3285	2978	0.55
6	A	1868	1693	4.45
7	A	1807	1638	2.47
8	A	1788	1621	0.01
9	A	1589	1440	0.02
10	A	1554	1409	0.30
11	A	1526	1383	0.95
12	A	1359	1232	0.01
13	A	1348	1221	0.06
14	A	1301	1179	0.24
15	A	1127	1021	0.09
16	A	1124	1019	0.98
17	A	1101	998	0.37
18	A	1023	927	11.41
19	A	1005	911	6.86
20	A	962	872	4.47
21	A	904	820	2.62
22	A	855	775	2.53
23	A	791	717	71.73
24	A	701	635	2.65
25	A	616	558	0.27
26	A	470	426	8.80
27	A	421	381	6.04
28	A	380	344	0.30
29	A	314	285	1.32
30	A	143	129	1.35
31	A	81	73	0.00
32	B	3324	3013	82.82
33	B	3315	3005	51.67
34	B	3300	2991	12.39
35	B	3291	2983	1.74
36	B	3284	2977	14.85
37	B	1831	1660	5.87
38	B	1815	1645	15.41
39	B	1738	1575	15.58
40	B	1588	1439	1.92
41	B	1530	1387	0.50
42	B	1451	1315	1.03
43	B	1358	1231	2.24
44	B	1340	1215	0.24
45	B	1185	1074	0.69
46	B	1127	1022	0.16
47	B	1120	1016	0.77
48	B	1103	1000	1.26
49	B	1034	937	1.55
50	B	978	887	0.73
51	B	954	865	17.11
52	B	883	800	40.00
53	B	835	757	23.56
54	B	721	653	21.76
55	B	656	595	9.32
56	B	623	565	6.93
57	B	453	411	1.91
58	B	392	355	2.91
59	B	298	270	0.34
60	B	188	171	0.97

Unscaled Zero Point Vibrational Energy (zpe) 42193.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 38243.8 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 HF/Def2TZVPP

A	B	C
0.06634	0.02535	0.02043

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.356	-1.831	-0.092
C2	1.755	-2.152	-0.329
C3	2.813	-1.368	-0.196
C4	2.788	0.028	0.209
C5	1.755	0.850	0.327
C6	0.304	0.677	0.082
C7	-0.304	-0.677	0.082
C8	-1.755	-0.850	0.327
C9	-2.788	-0.028	0.209
C10	-2.813	1.368	-0.196
C11	-1.755	2.152	-0.329
C12	-0.356	1.831	-0.092
H13	-0.261	-2.710	-0.073
H14	1.929	-3.175	-0.608
H15	3.783	-1.791	-0.373
H16	3.750	0.457	0.423
H17	2.005	1.850	0.628
H18	-2.005	-1.850	0.628
H19	-3.750	-0.457	0.423
H20	-3.783	1.791	-0.373
H21	-1.929	3.175	-0.608
H22	0.261	2.710	-0.073

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		1.4550	2.5026	3.0763	3.0532	2.5148	1.3407	2.3649	3.6362	4.5037	4.5136	3.7308	1.0738	2.1321	3.4396	4.1258	4.0972	2.4679	4.3597	5.5074	5.5265	4.5420
C2	1.4550		1.3232	2.4714	3.0724	3.2055	2.5657	3.8005	5.0433	5.7679	5.5531	4.5136	2.1078	1.0744	2.0608	3.3690	4.1216	3.8914	5.8084	6.7986	6.4821	5.0921
C3	2.5026	1.3232		1.4539	2.5123	3.2485	3.2045	4.6266	5.7728	6.2555	5.7679	4.5037	3.3565	2.0528	1.0736	2.1429	3.4182	4.9112	6.6542	7.3158	6.5794	4.8117
C4	3.0763	2.4714	1.4539		1.3251	2.5702	3.1738	4.6283	5.5759	5.7728	5.0433	3.6362	4.1077	3.4149	2.1540	1.0748	2.0263	5.1644	6.5590	6.8285	5.7284	3.6950
C5	3.0532	3.0724	2.5123	1.3251		1.4816	2.5751	3.8998	4.6283	4.6266	3.8005	2.3649	4.1106	4.1352	3.4029	2.0354	1.0735	4.6383	5.6586	5.6612	4.4552	2.4186
C6	2.5148	3.2055	3.2485	2.5702	1.4816		1.4844	2.5751	3.1738	3.2045	2.5657	1.3407	3.4372	4.2368	4.2901	3.4695	2.1368	3.4660	4.2233	4.2610	3.4204	2.0390
C7	1.3407	2.5657	3.2045	3.1738	2.5751	1.4844		1.4816	2.5702	3.2485	3.2055	2.5148	2.0390	3.4204	4.2610	4.2233	3.4660	2.1368	3.4695	4.2901	4.2368	3.4372
C8	2.3649	3.8005	4.6266	4.6283	3.8998	2.5751	1.4816		1.3251	2.5123	3.0724	3.0532	2.4186	4.4552	5.6612	5.6586	4.6383	1.0735	2.0354	3.4029	4.1352	4.1106
C9	3.6362	5.0433	5.7728	5.5759	4.6283	3.1738	2.5702	1.3251		1.4539	2.4714	3.0763	3.6950	5.7284	6.8285	6.5590	5.1644	2.0263	1.0748	2.1540	3.4149	4.1077
C10	4.5037	5.7679	6.2555	5.7728	4.6266	3.2045	3.2485	2.5123	1.4539		1.3232	2.5026	4.8117	6.5794	7.3158	6.6542	4.9112	3.4182	2.1429	1.0736	2.0528	3.3565
C11	4.5136	5.5531	5.7679	5.0433	3.8005	2.5657	3.2055	3.0724	2.4714	1.3232		1.4550	5.0921	6.4821	6.7986	5.8084	3.8914	4.1216	3.3690	2.0608	1.0744	2.1078
C12	3.7308	4.5136	4.5037	3.6362	2.3649	1.3407	2.5148	3.0532	3.0763	2.5026	1.4550		4.5420	5.5265	5.5074	4.3597	2.4679	4.0972	4.1258	3.4396	2.1321	1.0738
H13	1.0738	2.1078	3.3565	4.1077	4.1106	3.4372	2.0390	2.4186	3.6950	4.8117	5.0921	4.5420		2.3022	4.1587	5.1346	5.1395	2.0665	4.1819	5.7231	6.1395	5.4447
H14	2.1321	1.0744	2.0528	3.4149	4.1352	4.2368	3.4204	4.4552	5.7284	6.5794	6.4821	5.5265	2.3022		2.3255	4.1912	5.1744	4.3310	6.3792	7.5727	7.4294	6.1395
H15	3.4396	2.0608	1.0736	2.1540	3.4029	4.2901	4.2610	5.6612	6.8285	7.3158	6.7986	5.5074	4.1587	2.3255		2.3852	4.1737	5.8745	7.6917	8.3720	7.5727	5.7231
H16	4.1258	3.3690	2.1429	1.0748	2.0354	3.4695	4.2233	5.6586	6.5590	6.6542	5.8084	4.3597	5.1346	4.1912	2.3852		2.2418	6.2031	7.5550	7.6917	6.3792	4.1819
H17	4.0972	4.1216	3.4182	2.0263	1.0735	2.1368	3.4660	4.6383	5.1644	4.9112	3.8914	2.4679	5.1395	5.1744	4.1737	2.2418		5.4554	6.2031	5.8745	4.3310	2.0665
H18	2.4679	3.8914	4.9112	5.1644	4.6383	3.4660	2.1368	1.0735	2.0263	3.4182	4.1216	4.0972	2.0665	4.3310	5.8745	6.2031	5.4554		2.2418	4.1737	5.1744	5.1395
H19	4.3597	5.8084	6.6542	6.5590	5.6586	4.2233	3.4695	2.0354	1.0748	2.1429	3.3690	4.1258	4.1819	6.3792	7.6917	7.5550	6.2031	2.2418		2.3852	4.1912	5.1346
H20	5.5074	6.7986	7.3158	6.8285	5.6612	4.2610	4.2901	3.4029	2.1540	1.0736	2.0608	3.4396	5.7231	7.5727	8.3720	7.6917	5.8745	4.1737	2.3852		2.3255	4.1587
H21	5.5265	6.4821	6.5794	5.7284	4.4552	3.4204	4.2368	4.1352	3.4149	2.0528	1.0744	2.1321	6.1395	7.4294	7.5727	6.3792	4.3310	5.1744	4.1912	2.3255		2.3022
H22	4.5420	5.0921	4.8117	3.6950	2.4186	2.0390	3.4372	4.1106	4.1077	3.3565	2.1078	1.0738	5.4447	6.1395	5.7231	4.1819	2.0665	5.1395	5.1346	4.1587	2.3022

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.472	C1	C2	H14	114.062
C1	C7	C6	125.713	C1	C7	C8	113.757
C2	C1	C7	133.151	C2	C1	H13	112.047
C2	C3	C4	125.661	C2	C3	H15	118.220
C3	C2	H14	117.413	C3	C4	C5	129.320
C3	C4	H16	115.047	C4	C3	H15	116.096
C4	C5	C6	132.548	C4	C5	H17	114.896
C5	C4	H16	115.620	C5	C6	C7	120.506
C5	C6	C12	113.757	C6	C5	H17	112.523
C6	C7	C8	120.506	C6	C12	C11	133.151
C6	C12	H22	114.793	C7	C1	H13	114.793
C7	C6	C12	125.713	C7	C8	C9	132.548
C7	C8	H18	112.523	C8	C9	C10	129.320
C8	C9	H19	115.620	C9	C8	H18	114.896
C9	C10	C11	125.661	C9	C10	H20	116.096
C10	C9	H19	115.047	C10	C11	C12	128.472
C10	C11	H21	117.413	C11	C10	H20	118.220
C11	C12	H22	112.047	C12	C11	H21	114.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.070
2	C	-0.131
3	C	-0.081
4	C	-0.059
5	C	-0.177
6	C	0.133
7	C	0.133
8	C	-0.177
9	C	-0.059
10	C	-0.081
11	C	-0.131
12	C	-0.070
13	H	0.064
14	H	0.076
15	H	0.078
16	H	0.080
17	H	0.086
18	H	0.086
19	H	0.080
20	H	0.078
21	H	0.076
22	H	0.064

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	0.122	0.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.659	0.142	0.000
y	0.142	-65.957	0.000
z	0.000	0.000	-74.079

Traceless
	x	y	z
x	6.359	0.142	0.000
y	0.142	2.912	0.000
z	0.000	0.000	-9.271

Polar
3z²-r²	-18.542
x²-y²	2.298
xy	0.142
xz	0.000
yz	0.000

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

	x	y	z
x	26.630	-3.707	0.000
y	-3.707	21.277	0.000
z	0.000	0.000	12.930

<r²> (average value of r²) Å²

<r²>	536.793
(<r²>)^1/2	23.169

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)