CCCBDB calculation results Page

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

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-461.971026
Energy at 298.15K
HF Energy	-460.283095
Nuclear repulsion energy	615.730141

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 CCD/TZVP

Rotational Constants (cm^-1) from geometry optimized at CCD/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.958	-0.256
C2	1.051	2.214	-0.830
C3	-0.071	2.886	-0.502
C4	-1.051	2.489	0.502
C5	-1.345	1.230	0.865
C6	-0.741	0.027	0.246
C7	0.741	-0.027	0.246
C8	1.345	-1.230	0.865
C9	1.051	-2.489	0.502
C10	0.071	-2.886	-0.502
C11	-1.051	-2.214	-0.830
C12	-1.510	-0.958	-0.256
H13	2.586	0.804	-0.251
H14	1.724	2.680	-1.543
H15	-0.235	3.851	-0.969
H16	-1.601	3.297	0.975
H17	-2.091	1.067	1.637
H18	2.091	-1.067	1.637
H19	1.601	-3.297	0.975
H20	0.235	-3.851	-0.969
H21	-1.724	-2.680	-1.543
H22	-2.586	-0.804	-0.251

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		1.4556	2.5060	3.0794	3.0796	2.4867	1.3467	2.4642	3.5592	4.1113	4.1173	3.5763	1.0865	2.1605	3.4532	4.0828	4.0700	2.8318	4.4302	5.0258	5.0349	4.4583
C2	1.4556		1.3490	2.5045	3.0960	3.0251	2.5056	3.8504	4.8887	5.2038	4.9024	4.1173	2.1631	1.0852	2.0863	3.3863	4.1566	4.2345	5.8254	6.1216	5.6716	4.7614
C3	2.5060	1.3490		1.4579	2.4964	3.0295	3.1154	4.5629	5.5824	5.7736	5.2038	4.1113	3.3852	2.0857	1.0847	2.1658	3.4586	4.9876	6.5733	6.7601	5.8988	4.4717
C4	3.0794	2.5045	1.4579		1.3429	2.4948	3.1004	4.4399	5.4048	5.5824	4.8887	3.5592	4.0789	3.4528	2.1647	1.0854	2.0957	4.8797	6.3831	6.6349	5.5998	3.7101
C5	3.0796	3.0960	2.4964	1.3429		1.4820	2.5134	3.6459	4.4399	4.5629	3.8504	2.4642	4.1083	4.1618	3.3862	2.0854	1.0856	4.2049	5.4028	5.6287	4.6080	2.6309
C6	2.4867	3.0251	3.0295	2.4948	1.4820		1.4827	2.5134	3.1004	3.1154	2.5056	1.3467	3.4517	4.0387	4.0438	3.4588	2.1999	3.3397	4.1316	4.1797	3.3904	2.0833
C7	1.3467	2.5056	3.1154	3.1004	2.5134	1.4827		1.4820	2.4948	3.0295	3.0251	2.4867	2.0833	3.3904	4.1797	4.1316	3.3397	2.1999	3.4588	4.0438	4.0387	3.4517
C8	2.4642	3.8504	4.5629	4.4399	3.6459	2.5134	1.4820		1.3429	2.4964	3.0960	3.0796	2.6309	4.6080	5.6287	5.4028	4.2049	1.0856	2.0854	3.3862	4.1618	4.1083
C9	3.5592	4.8887	5.5824	5.4048	4.4399	3.1004	2.4948	1.3429		1.4579	2.5045	3.0794	3.7101	5.5998	6.6349	6.3831	4.8797	2.0957	1.0854	2.1647	3.4528	4.0789
C10	4.1113	5.2038	5.7736	5.5824	4.5629	3.1154	3.0295	2.4964	1.4579		1.3490	2.5060	4.4717	5.8988	6.7601	6.5733	4.9876	3.4586	2.1658	1.0847	2.0857	3.3852
C11	4.1173	4.9024	5.2038	4.8887	3.8504	2.5056	3.0251	3.0960	2.5045	1.3490		1.4556	4.7614	5.6716	6.1216	5.8254	4.2345	4.1566	3.3863	2.0863	1.0852	2.1631
C12	3.5763	4.1173	4.1113	3.5592	2.4642	1.3467	2.4867	3.0796	3.0794	2.5060	1.4556		4.4583	5.0349	5.0258	4.4302	2.8318	4.0700	4.0828	3.4532	2.1605	1.0865
H13	1.0865	2.1631	3.3852	4.0789	4.1083	3.4517	2.0833	2.6309	3.7101	4.4717	4.7614	4.4583		2.4356	4.2140	5.0250	5.0503	2.7029	4.3917	5.2638	5.6903	5.4152
H14	2.1605	1.0852	2.0857	3.4528	4.1618	4.0387	3.3904	4.6080	5.5998	5.8988	5.6716	5.0349	2.4356		2.3532	4.2164	5.2219	4.9277	6.4869	6.7234	6.3738	5.6903
H15	3.4532	2.0863	1.0847	2.1647	3.3862	4.0438	4.1797	5.6287	6.6349	6.7601	6.1216	5.0258	4.2140	2.3532		2.4402	4.2413	6.0322	7.6320	7.7164	6.7234	5.2638
H16	4.0828	3.3863	2.1658	1.0854	2.0854	3.4588	4.1316	5.4028	6.3831	6.5733	5.8254	4.4302	5.0250	4.2164	2.4402		2.3773	5.7547	7.3307	7.6320	6.4869	4.3917
H17	4.0700	4.1566	3.4586	2.0957	1.0856	2.1999	3.3397	4.2049	4.8797	4.9876	4.2345	2.8318	5.0503	5.2219	4.2413	2.3773		4.6954	5.7547	6.0322	4.9277	2.7029
H18	2.8318	4.2345	4.9876	4.8797	4.2049	3.3397	2.1999	1.0856	2.0957	3.4586	4.1566	4.0700	2.7029	4.9277	6.0322	5.7547	4.6954		2.3773	4.2413	5.2219	5.0503
H19	4.4302	5.8254	6.5733	6.3831	5.4028	4.1316	3.4588	2.0854	1.0854	2.1658	3.3863	4.0828	4.3917	6.4869	7.6320	7.3307	5.7547	2.3773		2.4402	4.2164	5.0250
H20	5.0258	6.1216	6.7601	6.6349	5.6287	4.1797	4.0438	3.3862	2.1647	1.0847	2.0863	3.4532	5.2638	6.7234	7.7164	7.6320	6.0322	4.2413	2.4402		2.3532	4.2140
H21	5.0349	5.6716	5.8988	5.5998	4.6080	3.3904	4.0387	4.1618	3.4528	2.0857	1.0852	2.1605	5.6903	6.3738	6.7234	6.4869	4.9277	5.2219	4.2164	2.3532		2.4356
H22	4.4583	4.7614	4.4717	3.7101	2.6309	2.0833	3.4517	4.1083	4.0789	3.3852	2.1631	1.0865	5.4152	5.6903	5.2638	4.3917	2.7029	5.0503	5.0250	4.2140	2.4356

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.604	C1	C2	H14	115.731
C1	C7	C6	122.942	C1	C7	C8	121.105
C2	C1	C7	126.748	C2	C1	H13	115.867
C2	C3	C4	126.271	C2	C3	H15	117.615
C3	C2	H14	117.522	C3	C4	C5	126.026
C3	C4	H16	115.987	C4	C3	H15	115.945
C4	C5	C6	123.973	C4	C5	H17	118.922
C5	C4	H16	117.972	C5	C6	C7	115.940
C5	C6	C12	121.105	C6	C5	H17	117.076
C6	C7	C8	115.940	C6	C12	C11	126.748
C6	C12	H22	117.378	C7	C1	H13	117.378
C7	C6	C12	122.942	C7	C8	C9	123.973
C7	C8	H18	117.076	C8	C9	C10	126.026
C8	C9	H19	117.972	C9	C8	H18	118.922
C9	C10	C11	126.271	C9	C10	H20	115.945
C10	C9	H19	115.987	C10	C11	C12	126.604
C10	C11	H21	117.522	C11	C10	H20	117.615
C11	C12	H22	115.867	C12	C11	H21	115.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: CCD/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C12H10 (Heptalene)

using model chemistry: CCD/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)