CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-461.849823
Energy at 298.15K
HF Energy	-460.182563
Nuclear repulsion energy	608.624669

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 CCSD=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.526	1.006	-0.238
C2	1.092	2.300	-0.769
C3	-0.055	2.966	-0.459
C4	-1.092	2.512	0.473
C5	-1.386	1.227	0.799
C6	-0.746	0.019	0.205
C7	0.746	-0.019	0.205
C8	1.386	-1.227	0.799
C9	1.092	-2.512	0.473
C10	0.055	-2.966	-0.459
C11	-1.092	-2.300	-0.769
C12	-1.526	-1.006	-0.238
H13	2.612	0.845	-0.216
H14	1.811	2.809	-1.423
H15	-0.194	3.967	-0.885
H16	-1.698	3.301	0.936
H17	-2.190	1.048	1.524
H18	2.190	-1.048	1.524
H19	1.698	-3.301	0.936
H20	0.194	-3.967	-0.885
H21	-1.811	-2.809	-1.423
H22	-2.612	-0.845	-0.216

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		1.4644	2.5276	3.1029	3.0989	2.5166	1.3624	2.4663	3.6149	4.2413	4.2509	3.6561	1.0984	2.1764	3.4846	4.1280	4.1134	2.7866	4.4674	5.1891	5.2055	4.5338
C2	1.4644		1.3619	2.5216	3.1224	3.0871	2.5390	3.8712	4.9693	5.3758	5.0926	4.2509	2.1760	1.0969	2.1083	3.4196	4.1955	4.2039	5.8859	6.3323	5.9129	4.8910
C3	2.5276	1.3619		1.4665	2.5251	3.0985	3.1608	4.6084	5.6731	5.9322	5.3758	4.2413	3.4164	2.1056	1.0968	2.1814	3.4888	5.0084	6.6550	6.9501	6.1124	4.5956
C4	3.1029	2.5216	1.4665		1.3573	2.5307	3.1392	4.4971	5.4776	5.6731	4.9693	3.6149	4.1203	3.4798	2.1837	1.0975	2.1104	4.9549	6.4642	6.7430	5.6941	3.7484
C5	3.0989	3.1224	2.5251	1.3573		1.4906	2.5396	3.7018	4.4971	4.6084	3.8712	2.4663	4.1425	4.2020	3.4297	2.1016	1.0980	4.2999	5.4802	5.6840	4.6272	2.6131
C6	2.5166	3.0871	3.0985	2.5307	1.4906		1.4923	2.5396	3.1392	3.1608	2.5390	1.3624	3.4839	4.1197	4.1326	3.4945	2.2104	3.3913	4.1869	4.2377	3.4327	2.0994
C7	1.3624	2.5390	3.1608	3.1392	2.5396	1.4923		1.4906	2.5307	3.0985	3.0871	2.5166	2.0994	3.4327	4.2377	4.1869	3.3913	2.2104	3.4945	4.1326	4.1197	3.4839
C8	2.4663	3.8712	4.6084	4.4971	3.7018	2.5396	1.4906		1.3573	2.5251	3.1224	3.0989	2.6131	4.6272	5.6840	5.4802	4.2999	1.0980	2.1016	3.4297	4.2020	4.1425
C9	3.6149	4.9693	5.6731	5.4776	4.4971	3.1392	2.5307	1.3573		1.4665	2.5216	3.1029	3.7484	5.6941	6.7430	6.4642	4.9549	2.1104	1.0975	2.1837	3.4798	4.1203
C10	4.2413	5.3758	5.9322	5.6731	4.6084	3.1608	3.0985	2.5251	1.4665		1.3619	2.5276	4.5956	6.1124	6.9501	6.6550	5.0084	3.4888	2.1814	1.0968	2.1056	3.4164
C11	4.2509	5.0926	5.3758	4.9693	3.8712	2.5390	3.0871	3.1224	2.5216	1.3619		1.4644	4.8910	5.9129	6.3323	5.8859	4.2039	4.1955	3.4196	2.1083	1.0969	2.1760
C12	3.6561	4.2509	4.2413	3.6149	2.4663	1.3624	2.5166	3.0989	3.1029	2.5276	1.4644		4.5338	5.2055	5.1891	4.4674	2.7866	4.1134	4.1280	3.4846	2.1764	1.0984
H13	1.0984	2.1760	3.4164	4.1203	4.1425	3.4839	2.0994	2.6131	3.7484	4.5956	4.8910	4.5338		2.4412	4.2507	5.0932	5.1123	2.6054	4.3987	5.4270	5.8630	5.4914
H14	2.1764	1.0969	2.1056	3.4798	4.2020	4.1197	3.4327	4.6272	5.6941	6.1124	5.9129	5.2055	2.4412		2.3762	4.2564	5.2723	4.8691	6.5506	6.9875	6.6847	5.8630
H15	3.4846	2.1083	1.0968	2.1837	3.4297	4.1326	4.2377	5.6840	6.7430	6.9501	6.3323	5.1891	4.2507	2.3762		2.4538	4.2792	6.0526	7.7275	7.9435	6.9875	5.4270
H16	4.1280	3.4196	2.1814	1.0975	2.1016	3.4945	4.1869	5.4802	6.4642	6.6550	5.8859	4.4674	5.0932	4.2564	2.4538		2.3801	5.8635	7.4244	7.7275	6.5506	4.3987
H17	4.1134	4.1955	3.4888	2.1104	1.0980	2.2104	3.3913	4.2999	4.9549	5.0084	4.2039	2.7866	5.1123	5.2723	4.2792	2.3801		4.8562	5.8635	6.0526	4.8691	2.6054
H18	2.7866	4.2039	5.0084	4.9549	4.2999	3.3913	2.2104	1.0980	2.1104	3.4888	4.1955	4.1134	2.6054	4.8691	6.0526	5.8635	4.8562		2.3801	4.2792	5.2723	5.1123
H19	4.4674	5.8859	6.6550	6.4642	5.4802	4.1869	3.4945	2.1016	1.0975	2.1814	3.4196	4.1280	4.3987	6.5506	7.7275	7.4244	5.8635	2.3801		2.4538	4.2564	5.0932
H20	5.1891	6.3323	6.9501	6.7430	5.6840	4.2377	4.1326	3.4297	2.1837	1.0968	2.1083	3.4846	5.4270	6.9875	7.9435	7.7275	6.0526	4.2792	2.4538		2.3762	4.2507
H21	5.2055	5.9129	6.1124	5.6941	4.6272	3.4327	4.1197	4.2020	3.4798	2.1056	1.0969	2.1764	5.8630	6.6847	6.9875	6.5506	4.8691	5.2723	4.2564	2.3762		2.4412
H22	4.5338	4.8910	4.5956	3.7484	2.6131	2.0994	3.4839	4.1425	4.1203	3.4164	2.1760	1.0984	5.4914	5.8630	5.4270	4.3987	2.6054	5.1123	5.0932	4.2507	2.4412

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.796	C1	C2	H14	115.615
C1	C7	C6	123.602	C1	C7	C8	119.580
C2	C1	C7	127.807	C2	C1	H13	115.477
C2	C3	C4	126.085	C2	C3	H15	117.671
C3	C2	H14	117.410	C3	C4	C5	126.771
C3	C4	H16	115.842	C4	C3	H15	116.090
C4	C5	C6	125.337	C4	C5	H17	118.145
C5	C4	H16	117.379	C5	C6	C7	116.725
C5	C6	C12	119.580	C6	C5	H17	116.453
C6	C7	C8	116.725	C6	C12	C11	127.807
C6	C12	H22	116.705	C7	C1	H13	116.705
C7	C6	C12	123.602	C7	C8	C9	125.337
C7	C8	H18	116.453	C8	C9	C10	126.771
C8	C9	H19	117.379	C9	C8	H18	118.145
C9	C10	C11	126.085	C9	C10	H20	116.090
C10	C9	H19	115.842	C10	C11	C12	126.796
C10	C11	H21	117.410	C11	C10	H20	117.671
C11	C12	H22	115.477	C12	C11	H21	115.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)