CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-461.879078
Energy at 298.15K
HF Energy	-460.223341
Nuclear repulsion energy	608.568883

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	1.035	-0.225
C2	1.125	2.361	-0.690
C3	-0.042	3.023	-0.391
C4	-1.125	2.495	0.442
C5	-1.417	1.227	0.704
C6	-0.751	0.000	0.156
C7	0.751	-0.000	0.156
C8	1.417	-1.227	0.704
C9	1.125	-2.495	0.442
C10	0.042	-3.023	-0.391
C11	-1.125	-2.361	-0.690
C12	-1.515	-1.035	-0.225
H13	2.603	0.875	-0.194
H14	1.863	2.906	-1.267
H15	-0.146	4.037	-0.753
H16	-1.777	3.266	0.883
H17	-2.278	1.016	1.356
H18	2.278	-1.016	1.356
H19	1.777	-3.266	0.883
H20	0.146	-4.037	-0.753
H21	-1.863	-2.906	-1.267
H22	-2.603	-0.875	-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		1.4578	2.5307	3.0898	3.0817	2.5196	1.3424	2.4482	3.6141	4.3209	4.3273	3.6699	1.0999	2.1696	3.4710	4.1279	4.1093	2.7003	4.4500	5.2809	5.2948	4.5392
C2	1.4578		1.3753	2.5228	3.1134	3.1318	2.5362	3.8609	4.9865	5.5007	5.2317	4.3273	2.1531	1.0839	2.1045	3.4227	4.1926	4.1134	5.8795	6.4737	6.0840	4.9617
C3	2.5307	1.3753		1.4646	2.5128	3.1527	3.1734	4.6259	5.7019	6.0474	5.5007	4.3209	3.4131	2.1008	1.0816	2.1656	3.4754	4.9754	6.6703	7.0726	6.2646	4.6682
C4	3.0898	2.5228	1.4646		1.3271	2.5390	3.1351	4.5157	5.4746	5.7019	4.9865	3.6141	4.1143	3.4672	2.1829	1.1017	2.0862	4.9749	6.4663	6.7615	5.7131	3.7344
C5	3.0817	3.1134	2.5128	1.3271		1.5003	2.5508	3.7496	4.5157	4.6259	3.8609	2.4482	4.1340	4.1792	3.4111	2.0781	1.1004	4.3718	5.5160	5.6818	4.6013	2.5756
C6	2.5196	3.1318	3.1527	2.5390	1.5003		1.5011	2.5508	3.1351	3.1734	2.5362	1.3424	3.4830	4.1595	4.1821	3.4999	2.1923	3.4127	4.1937	4.2346	3.4221	2.0782
C7	1.3424	2.5362	3.1734	3.1351	2.5508	1.5011		1.5003	2.5390	3.1527	3.1318	2.5196	2.0782	3.4221	4.2346	4.1937	3.4127	2.1923	3.4999	4.1821	4.1595	3.4830
C8	2.4482	3.8609	4.6259	4.5157	3.7496	2.5508	1.5003		1.3271	2.5128	3.1134	3.0817	2.5756	4.6013	5.6818	5.5160	4.3718	1.1004	2.0781	3.4111	4.1792	4.1340
C9	3.6141	4.9865	5.7019	5.4746	4.5157	3.1351	2.5390	1.3271		1.4646	2.5228	3.0898	3.7344	5.7131	6.7615	6.4663	4.9749	2.0862	1.1017	2.1829	3.4672	4.1143
C10	4.3209	5.5007	6.0474	5.7019	4.6259	3.1734	3.1527	2.5128	1.4646		1.3753	2.5307	4.6682	6.2646	7.0726	6.6703	4.9754	3.4754	2.1656	1.0816	2.1008	3.4131
C11	4.3273	5.2317	5.5007	4.9865	3.8609	2.5362	3.1318	3.1134	2.5228	1.3753		1.4578	4.9617	6.0840	6.4737	5.8795	4.1134	4.1926	3.4227	2.1045	1.0839	2.1531
C12	3.6699	4.3273	4.3209	3.6141	2.4482	1.3424	2.5196	3.0817	3.0898	2.5307	1.4578		4.5392	5.2948	5.2809	4.4500	2.7003	4.1093	4.1279	3.4710	2.1696	1.0999
H13	1.0999	2.1531	3.4131	4.1143	4.1340	3.4830	2.0782	2.5756	3.7344	4.6682	4.9617	4.5392		2.4130	4.2266	5.1046	5.1229	2.4671	4.3584	5.5210	5.9493	5.4916
H14	2.1696	1.0839	2.1008	3.4672	4.1792	4.1595	3.4221	4.6013	5.7131	6.2646	6.0840	5.2948	2.4130		2.3621	4.2430	5.2540	4.7369	6.5370	7.1715	6.9047	5.9493
H15	3.4710	2.1045	1.0816	2.1829	3.4111	4.1821	4.2346	5.6818	6.7615	7.0726	6.4737	5.2809	4.2266	2.3621		2.4355	4.2570	5.9883	7.7276	8.0801	7.1715	5.5210
H16	4.1279	3.4227	2.1656	1.1017	2.0781	3.4999	4.1937	5.5160	6.4663	6.6703	5.8795	4.4500	5.1046	4.2430	2.4355		2.3533	5.9164	7.4365	7.7276	6.5370	4.3584
H17	4.1093	4.1926	3.4754	2.0862	1.1004	2.1923	3.4127	4.3718	4.9749	4.9754	4.1134	2.7003	5.1229	5.2540	4.2570	2.3533		4.9888	5.9164	5.9883	4.7369	2.4671
H18	2.7003	4.1134	4.9754	4.9749	4.3718	3.4127	2.1923	1.1004	2.0862	3.4754	4.1926	4.1093	2.4671	4.7369	5.9883	5.9164	4.9888		2.3533	4.2570	5.2540	5.1229
H19	4.4500	5.8795	6.6703	6.4663	5.5160	4.1937	3.4999	2.0781	1.1017	2.1656	3.4227	4.1279	4.3584	6.5370	7.7276	7.4365	5.9164	2.3533		2.4355	4.2430	5.1046
H20	5.2809	6.4737	7.0726	6.7615	5.6818	4.2346	4.1821	3.4111	2.1829	1.0816	2.1045	3.4710	5.5210	7.1715	8.0801	7.7276	5.9883	4.2570	2.4355		2.3621	4.2266
H21	5.2948	6.0840	6.2646	5.7131	4.6013	3.4221	4.1595	4.1792	3.4672	2.1008	1.0839	2.1696	5.9493	6.9047	7.1715	6.5370	4.7369	5.2540	4.2430	2.3621		2.4130
H22	4.5392	4.9617	4.6682	3.7344	2.5756	2.0782	3.4830	4.1340	4.1143	3.4131	2.1531	1.0999	5.4916	5.9493	5.5210	4.3584	2.4671	5.1229	5.1046	4.2266	2.4130

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.544	C1	C2	H14	116.435
C1	C7	C6	124.686	C1	C7	C8	118.802
C2	C1	C7	129.794	C2	C1	H13	113.927
C2	C3	C4	125.296	C2	C3	H15	117.365
C3	C2	H14	116.854	C3	C4	C5	128.278
C3	C4	H16	114.362	C4	C3	H15	117.242
C4	C5	C6	127.689	C4	C5	H17	118.198
C5	C4	H16	117.353	C5	C6	C7	116.400
C5	C6	C12	118.802	C6	C5	H17	114.028
C6	C7	C8	116.400	C6	C12	C11	129.794
C6	C12	H22	116.278	C7	C1	H13	116.278
C7	C6	C12	124.686	C7	C8	C9	127.689
C7	C8	H18	114.028	C8	C9	C10	128.278
C8	C9	H19	117.353	C9	C8	H18	118.198
C9	C10	C11	125.296	C9	C10	H20	117.242
C10	C9	H19	114.362	C10	C11	C12	126.544
C10	C11	H21	116.854	C11	C10	H20	117.365
C11	C12	H22	113.927	C12	C11	H21	116.435

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: QCISD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)