CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-461.739339
Energy at 298.15K	-461.749037
HF Energy	-460.146657
Nuclear repulsion energy	611.765694

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3041	2.28
2	A	3182	3030	38.45
3	A	3171	3019	0.21
4	A	3160	3009	0.06
5	A	3156	3005	0.74
6	A	1763	1679	4.82
7	A	1711	1629	0.45
8	A	1694	1613	0.14
9	A	1509	1437	0.05
10	A	1469	1399	0.39
11	A	1443	1374	1.28
12	A	1294	1232	0.01
13	A	1278	1217	0.08
14	A	1233	1175	0.13
15	A	1071	1020	0.68
16	A	984	937	0.77
17	A	966	920	0.01
18	A	959	913	0.06
19	A	908	865	7.92
20	A	891	849	7.03
21	A	837	797	1.58
22	A	783	746	0.00
23	A	727	692	55.76
24	A	677	645	1.11
25	A	552	526	0.05
26	A	435	414	2.97
27	A	386	368	5.79
28	A	348	331	0.71
29	A	281	268	0.77
30	A	131	125	0.85
31	A	77	74	0.03
32	B	3192	3040	84.96
33	B	3182	3030	49.46
34	B	3170	3019	8.97
35	B	3161	3010	1.72
36	B	3156	3005	19.30
37	B	1730	1647	7.27
38	B	1711	1630	6.76
39	B	1650	1571	3.69
40	B	1507	1435	0.87
41	B	1441	1372	0.87
42	B	1361	1297	0.36
43	B	1290	1228	0.53
44	B	1272	1212	0.66
45	B	1148	1093	0.37
46	B	1055	1005	1.10
47	B	975	928	0.44
48	B	961	915	0.15
49	B	949	903	0.32
50	B	926	882	0.48
51	B	867	825	12.77
52	B	806	768	32.54
53	B	754	718	26.96
54	B	658	627	12.62
55	B	584	556	7.48
56	B	577	549	3.69
57	B	417	397	1.66
58	B	360	343	1.61
59	B	275	262	0.07
60	B	165	157	0.82

Unscaled Zero Point Vibrational Energy (zpe) 39782.0 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 37884.4 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 QCISD/6-31G*

A	B	C
0.06475	0.02512	0.02056

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.995	-0.244
C2	1.082	2.281	-0.776
C3	-0.057	2.944	-0.462
C4	-1.082	2.499	0.478
C5	-1.375	1.223	0.807
C6	-0.743	0.020	0.208
C7	0.743	-0.020	0.208
C8	1.375	-1.223	0.807
C9	1.082	-2.499	0.478
C10	0.057	-2.944	-0.462
C11	-1.082	-2.281	-0.776
C12	-1.519	-0.995	-0.244
H13	2.600	0.839	-0.221
H14	1.788	2.778	-1.442
H15	-0.203	3.935	-0.895
H16	-1.670	3.290	0.948
H17	-2.161	1.044	1.543
H18	2.161	-1.044	1.543
H19	1.670	-3.290	0.948
H20	0.203	-3.935	-0.895
H21	-1.788	-2.778	-1.442
H22	-2.600	-0.839	-0.221

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		1.4586	2.5163	3.0900	3.0866	2.5040	1.3548	2.4584	3.5947	4.2074	4.2157	3.6309	1.0928	2.1655	3.4692	4.1059	4.0907	2.7857	4.4498	5.1436	5.1579	4.5086
C2	1.4586		1.3547	2.5101	3.1072	3.0670	2.5249	3.8557	4.9418	5.3338	5.0480	4.2157	2.1660	1.0914	2.0982	3.4006	4.1735	4.1944	5.8607	6.2783	5.8538	4.8573
C3	2.5163	1.3547		1.4605	2.5117	3.0776	3.1430	4.5858	5.6407	5.8900	5.3338	4.2074	3.3986	2.0958	1.0910	2.1708	3.4725	4.9847	6.6211	6.8979	6.0584	4.5652
C4	3.0900	2.5101	1.4605		1.3498	2.5168	3.1229	4.4723	5.4470	5.6407	4.9418	3.5947	4.0991	3.4645	2.1725	1.0918	2.1013	4.9199	6.4273	6.7038	5.6604	3.7337
C5	3.0866	3.1072	2.5117	1.3498		1.4848	2.5280	3.6805	4.4723	4.5858	3.8557	2.4584	4.1236	4.1806	3.4090	2.0922	1.0919	4.2645	5.4462	5.6564	4.6086	2.6098
C6	2.5040	3.0670	3.0776	2.5168	1.4848		1.4870	2.5280	3.1229	3.1430	2.5249	1.3548	3.4688	4.0910	4.1029	3.4782	2.2000	3.3689	4.1629	4.2139	3.4125	2.0906
C7	1.3548	2.5249	3.1430	3.1229	2.5280	1.4870		1.4848	2.5168	3.0776	3.0670	2.5040	2.0906	3.4125	4.2139	4.1629	3.3689	2.2000	3.4782	4.1029	4.0910	3.4688
C8	2.4584	3.8557	4.5858	4.4723	3.6805	2.5280	1.4848		1.3498	2.5117	3.1072	3.0866	2.6098	4.6086	5.6564	5.4462	4.2645	1.0919	2.0922	3.4090	4.1806	4.1236
C9	3.5947	4.9418	5.6407	5.4470	4.4723	3.1229	2.5168	1.3498		1.4605	2.5101	3.0900	3.7337	5.6604	6.7038	6.4273	4.9199	2.1013	1.0918	2.1725	3.4645	4.0991
C10	4.2074	5.3338	5.8900	5.6407	4.5858	3.1430	3.0776	2.5117	1.4605		1.3547	2.5163	4.5652	6.0584	6.8979	6.6211	4.9847	3.4725	2.1708	1.0910	2.0958	3.3986
C11	4.2157	5.0480	5.3338	4.9418	3.8557	2.5249	3.0670	3.1072	2.5101	1.3547		1.4586	4.8573	5.8538	6.2783	5.8607	4.1944	4.1735	3.4006	2.0982	1.0914	2.1660
C12	3.6309	4.2157	4.2074	3.5947	2.4584	1.3548	2.5040	3.0866	3.0900	2.5163	1.4586		4.5086	5.1579	5.1436	4.4498	2.7857	4.0907	4.1059	3.4692	2.1655	1.0928
H13	1.0928	2.1660	3.3986	4.0991	4.1236	3.4688	2.0906	2.6098	3.7337	4.5652	4.8573	4.5086		2.4311	4.2307	5.0608	5.0816	2.6172	4.3908	5.3842	5.8163	5.4643
H14	2.1655	1.0914	2.0958	3.4645	4.1806	4.0910	3.4125	4.6086	5.6604	6.0584	5.8538	5.1579	2.4311		2.3672	4.2354	5.2452	4.8639	6.5228	6.9190	6.6072	5.8163
H15	3.4692	2.0982	1.0910	2.1725	3.4090	4.1029	4.2139	5.6564	6.7038	6.8979	6.2783	5.1436	4.2307	2.3672		2.4430	4.2583	6.0271	7.6881	7.8803	6.9190	5.3842
H16	4.1059	3.4006	2.1708	1.0918	2.0922	3.4782	4.1629	5.4462	6.4273	6.6211	5.8607	4.4498	5.0608	4.2354	2.4430		2.3742	5.8151	7.3790	7.6881	6.5228	4.3908
H17	4.0907	4.1735	3.4725	2.1013	1.0919	2.2000	3.3689	4.2645	4.9199	4.9847	4.1944	2.7857	5.0816	5.2452	4.2583	2.3742		4.8003	5.8151	6.0271	4.8639	2.6172
H18	2.7857	4.1944	4.9847	4.9199	4.2645	3.3689	2.2000	1.0919	2.1013	3.4725	4.1735	4.0907	2.6172	4.8639	6.0271	5.8151	4.8003		2.3742	4.2583	5.2452	5.0816
H19	4.4498	5.8607	6.6211	6.4273	5.4462	4.1629	3.4782	2.0922	1.0918	2.1708	3.4006	4.1059	4.3908	6.5228	7.6881	7.3790	5.8151	2.3742		2.4430	4.2354	5.0608
H20	5.1436	6.2783	6.8979	6.7038	5.6564	4.2139	4.1029	3.4090	2.1725	1.0910	2.0982	3.4692	5.3842	6.9190	7.8803	7.6881	6.0271	4.2583	2.4430		2.3672	4.2307
H21	5.1579	5.8538	6.0584	5.6604	4.6086	3.4125	4.0910	4.1806	3.4645	2.0958	1.0914	2.1655	5.8163	6.6072	6.9190	6.5228	4.8639	5.2452	4.2354	2.3672		2.4311
H22	4.5086	4.8573	4.5652	3.7337	2.6098	2.0906	3.4688	4.1236	4.0991	3.3986	2.1660	1.0928	5.4643	5.8163	5.3842	4.3908	2.6172	5.0816	5.0608	4.2307	2.4311

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.834	C1	C2	H14	115.508
C1	C7	C6	123.492	C1	C7	C8	119.866
C2	C1	C7	127.624	C2	C1	H13	115.448
C2	C3	C4	126.116	C2	C3	H15	117.767
C3	C2	H14	117.517	C3	C4	C5	126.650
C3	C4	H16	115.787	C4	C3	H15	115.989
C4	C5	C6	125.151	C4	C5	H17	118.384
C5	C4	H16	117.559	C5	C6	C7	116.563
C5	C6	C12	119.866	C6	C5	H17	116.426
C6	C7	C8	116.563	C6	C12	C11	127.624
C6	C12	H22	116.925	C7	C1	H13	116.925
C7	C6	C12	123.492	C7	C8	C9	125.151
C7	C8	H18	116.426	C8	C9	C10	126.650
C8	C9	H19	117.559	C9	C8	H18	118.384
C9	C10	C11	126.116	C9	C10	H20	115.989
C10	C9	H19	115.787	C10	C11	C12	126.834
C10	C11	H21	117.517	C11	C10	H20	117.767
C11	C12	H22	115.448	C12	C11	H21	115.508

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: QCISD/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)