CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-461.824582
Energy at 298.15K
HF Energy	-460.181736
Nuclear repulsion energy	607.941453

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 QCISD/cc-pVDZ

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	1.008	-0.238
C2	1.094	2.304	-0.769
C3	-0.055	2.970	-0.459
C4	-1.094	2.514	0.474
C5	-1.388	1.228	0.798
C6	-0.747	0.019	0.204
C7	0.747	-0.019	0.204
C8	1.388	-1.228	0.798
C9	1.094	-2.514	0.474
C10	0.055	-2.970	-0.459
C11	-1.094	-2.304	-0.769
C12	-1.528	-1.008	-0.238
H13	2.615	0.847	-0.215
H14	1.813	2.814	-1.424
H15	-0.193	3.972	-0.884
H16	-1.700	3.304	0.938
H17	-2.194	1.048	1.524
H18	2.194	-1.048	1.524
H19	1.700	-3.304	0.938
H20	0.193	-3.972	-0.884
H21	-1.813	-2.814	-1.424
H22	-2.615	-0.847	-0.215

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		1.4661	2.5304	3.1063	3.1023	2.5194	1.3638	2.4687	3.6196	4.2473	4.2568	3.6608	1.0995	2.1789	3.4884	4.1325	4.1177	2.7884	4.4728	5.1962	5.2125	4.5393
C2	1.4661		1.3633	2.5242	3.1256	3.0907	2.5418	3.8752	4.9757	5.3838	5.1003	4.2568	2.1782	1.0983	2.1106	3.4233	4.1996	4.2072	5.8931	6.3414	5.9215	4.8976
C3	2.5304	1.3633		1.4681	2.5277	3.1023	3.1645	4.6136	5.6801	5.9405	5.3838	4.2473	3.4200	2.1079	1.0979	2.1839	3.4923	5.0129	6.6628	6.9596	6.1213	4.6021
C4	3.1063	2.5242	1.4681		1.3587	2.5338	3.1429	4.5023	5.4839	5.6801	4.9757	3.6196	4.1246	3.4837	2.1860	1.0988	2.1124	4.9600	6.4713	6.7512	5.7013	3.7532
C5	3.1023	3.1256	2.5277	1.3587		1.4923	2.5428	3.7066	4.5023	4.6136	3.8752	2.4687	4.1470	4.2064	3.4331	2.1038	1.0991	4.3052	5.4863	5.6902	4.6320	2.6153
C6	2.5194	3.0907	3.1023	2.5338	1.4923		1.4940	2.5428	3.1429	3.1645	2.5418	1.3638	3.4877	4.1243	4.1374	3.4986	2.2125	3.3952	4.1917	4.2424	3.4364	2.1015
C7	1.3638	2.5418	3.1645	3.1429	2.5428	1.4940		1.4923	2.5338	3.1023	3.0907	2.5194	2.1015	3.4364	4.2424	4.1917	3.3952	2.2125	3.4986	4.1374	4.1243	3.4877
C8	2.4687	3.8752	4.6136	4.5023	3.7066	2.5428	1.4923		1.3587	2.5277	3.1256	3.1023	2.6153	4.6320	5.6902	5.4863	4.3052	1.0991	2.1038	3.4331	4.2064	4.1470
C9	3.6196	4.9757	5.6801	5.4839	4.5023	3.1429	2.5338	1.3587		1.4681	2.5242	3.1063	3.7532	5.7013	6.7512	6.4713	4.9600	2.1124	1.0988	2.1860	3.4837	4.1246
C10	4.2473	5.3838	5.9405	5.6801	4.6136	3.1645	3.1023	2.5277	1.4681		1.3633	2.5304	4.6021	6.1213	6.9596	6.6628	5.0129	3.4923	2.1839	1.0979	2.1079	3.4200
C11	4.2568	5.1003	5.3838	4.9757	3.8752	2.5418	3.0907	3.1256	2.5242	1.3633		1.4661	4.8976	5.9215	6.3414	5.8931	4.2072	4.1996	3.4233	2.1106	1.0983	2.1782
C12	3.6608	4.2568	4.2473	3.6196	2.4687	1.3638	2.5194	3.1023	3.1063	2.5304	1.4661		4.5393	5.2125	5.1962	4.4728	2.7884	4.1177	4.1325	3.4884	2.1789	1.0995
H13	1.0995	2.1782	3.4200	4.1246	4.1470	3.4877	2.1015	2.6153	3.7532	4.6021	4.8976	4.5393		2.4440	4.2552	5.0984	5.1176	2.6064	4.4040	5.4346	5.8707	5.4978
H14	2.1789	1.0983	2.1079	3.4837	4.2064	4.1243	3.4364	4.6320	5.7013	6.1213	5.9215	5.2125	2.4440		2.3789	4.2613	5.2777	4.8730	6.5587	6.9975	6.6942	5.8707
H15	3.4884	2.1106	1.0979	2.1860	3.4331	4.1374	4.2424	5.6902	6.7512	6.9596	6.3414	5.1962	4.2552	2.3789		2.4567	4.2834	6.0582	7.7365	7.9543	6.9975	5.4346
H16	4.1325	3.4233	2.1839	1.0988	2.1038	3.4986	4.1917	5.4863	6.4713	6.6628	5.8931	4.4728	5.0984	4.2613	2.4567		2.3823	5.8694	7.4320	7.7365	6.5587	4.4040
H17	4.1177	4.1996	3.4923	2.1124	1.0991	2.2125	3.3952	4.3052	4.9600	5.0129	4.2072	2.7884	5.1176	5.2777	4.2834	2.3823		4.8623	5.8694	6.0582	4.8730	2.6064
H18	2.7884	4.2072	5.0129	4.9600	4.3052	3.3952	2.2125	1.0991	2.1124	3.4923	4.1996	4.1177	2.6064	4.8730	6.0582	5.8694	4.8623		2.3823	4.2834	5.2777	5.1176
H19	4.4728	5.8931	6.6628	6.4713	5.4863	4.1917	3.4986	2.1038	1.0988	2.1839	3.4233	4.1325	4.4040	6.5587	7.7365	7.4320	5.8694	2.3823		2.4567	4.2613	5.0984
H20	5.1962	6.3414	6.9596	6.7512	5.6902	4.2424	4.1374	3.4331	2.1860	1.0979	2.1106	3.4884	5.4346	6.9975	7.9543	7.7365	6.0582	4.2834	2.4567		2.3789	4.2552
H21	5.2125	5.9215	6.1213	5.7013	4.6320	3.4364	4.1243	4.2064	3.4837	2.1079	1.0983	2.1789	5.8707	6.6942	6.9975	6.5587	4.8730	5.2777	4.2613	2.3789		2.4440
H22	4.5393	4.8976	4.6021	3.7532	2.6153	2.1015	3.4877	4.1470	4.1246	3.4200	2.1782	1.0995	5.4978	5.8707	5.4346	4.4040	2.6064	5.1176	5.0984	4.2552	2.4440

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.806	C1	C2	H14	115.609
C1	C7	C6	123.605	C1	C7	C8	119.553
C2	C1	C7	127.812	C2	C1	H13	115.473
C2	C3	C4	126.081	C2	C3	H15	117.677
C3	C2	H14	117.411	C3	C4	C5	126.764
C3	C4	H16	115.850	C4	C3	H15	116.090
C4	C5	C6	125.369	C4	C5	H17	118.135
C5	C4	H16	117.377	C5	C6	C7	116.745
C5	C6	C12	119.553	C6	C5	H17	116.434
C6	C7	C8	116.745	C6	C12	C11	127.812
C6	C12	H22	116.703	C7	C1	H13	116.703
C7	C6	C12	123.605	C7	C8	C9	125.369
C7	C8	H18	116.434	C8	C9	C10	126.764
C8	C9	H19	117.377	C9	C8	H18	118.135
C9	C10	C11	126.081	C9	C10	H20	116.090
C10	C9	H19	115.850	C10	C11	C12	126.806
C10	C11	H21	117.411	C11	C10	H20	117.677
C11	C12	H22	115.473	C12	C11	H21	115.609

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)