CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-461.055474
Energy at 298.15K	-461.065208
HF Energy	-459.973134
Nuclear repulsion energy	607.898260

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 MP2=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3021	4.67
2	A	3164	3006	47.13
3	A	3151	2994	0.59
4	A	3138	2981	0.55
5	A	3132	2976	0.70
6	A	1681	1597	5.32
7	A	1635	1553	0.58
8	A	1607	1527	0.01
9	A	1498	1424	0.06
10	A	1460	1387	1.51
11	A	1443	1371	1.29
12	A	1304	1238	0.02
13	A	1285	1221	0.10
14	A	1220	1159	0.06
15	A	1067	1014	0.77
16	A	971	922	1.08
17	A	942	895	0.04
18	A	929	883	0.37
19	A	921	875	2.88
20	A	874	830	9.90
21	A	839	797	0.34
22	A	785	746	0.78
23	A	727	691	63.30
24	A	672	638	1.19
25	A	558	530	0.18
26	A	440	418	2.78
27	A	384	364	6.01
28	A	347	329	0.87
29	A	288	273	1.26
30	A	132	126	0.85
31	A	80	76	0.12
32	B	3178	3019	104.43
33	B	3164	3006	58.56
34	B	3151	2994	7.58
35	B	3138	2981	3.08
36	B	3132	2976	23.57
37	B	1649	1566	10.44
38	B	1636	1554	9.62
39	B	1563	1485	1.40
40	B	1503	1428	0.88
41	B	1449	1377	2.17
42	B	1357	1289	0.57
43	B	1300	1236	0.32
44	B	1277	1213	1.57
45	B	1145	1088	1.06
46	B	1046	994	1.51
47	B	950	903	0.83
48	B	947	899	1.61
49	B	931	884	0.40
50	B	928	882	0.14
51	B	856	813	14.95
52	B	800	760	37.73
53	B	756	718	30.40
54	B	667	634	14.17
55	B	592	562	8.08
56	B	575	546	6.90
57	B	417	396	1.69
58	B	363	345	1.90
59	B	283	269	0.23
60	B	157	149	1.85

Unscaled Zero Point Vibrational Energy (zpe) 39378.7 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 37413.7 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 MP2=FULL/6-31G

A	B	C
0.06362	0.02481	0.02051

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.527	0.992	-0.274
C2	1.080	2.275	-0.808
C3	-0.076	2.949	-0.483
C4	-1.080	2.517	0.489
C5	-1.360	1.227	0.855
C6	-0.745	0.020	0.231
C7	0.745	-0.020	0.231
C8	1.360	-1.227	0.855
C9	1.080	-2.517	0.489
C10	0.076	-2.949	-0.483
C11	-1.080	-2.275	-0.808
C12	-1.527	-0.992	-0.274
H13	2.611	0.828	-0.270
H14	1.778	2.777	-1.485
H15	-0.223	3.940	-0.920
H16	-1.653	3.314	0.972
H17	-2.104	1.055	1.640
H18	2.104	-1.055	1.640
H19	1.653	-3.314	0.972
H20	0.223	-3.940	-0.920
H21	-1.778	-2.777	-1.485
H22	-2.611	-0.828	-0.270

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		1.4594	2.5379	3.1155	3.1096	2.5230	1.3757	2.4954	3.6189	4.2048	4.2140	3.6426	1.0960	2.1707	3.4880	4.1305	4.1057	2.8619	4.4848	5.1423	5.1568	4.5205
C2	1.4594		1.3773	2.5318	3.1340	3.0817	2.5418	3.8865	4.9642	5.3291	5.0366	4.2140	2.1741	1.0936	2.1171	3.4239	4.1978	4.2582	5.8935	6.2745	5.8432	4.8516
C3	2.5379	1.3773		1.4628	2.5308	3.0876	3.1622	4.6136	5.6703	5.8993	5.3291	4.2048	3.4297	2.1141	1.0930	2.1768	3.4933	5.0291	6.6579	6.9088	6.0565	4.5531
C4	3.1155	2.5318	1.4628		1.3699	2.5320	3.1362	4.4837	5.4775	5.6703	4.9642	3.6189	4.1296	3.4831	2.1784	1.0942	2.1231	4.9220	6.4577	6.7357	5.6925	3.7556
C5	3.1096	3.1340	2.5308	1.3699		1.4907	2.5254	3.6635	4.4837	4.6136	3.8865	2.4954	4.1468	4.2101	3.4358	2.1110	1.0947	4.2224	5.4510	5.6874	4.6557	2.6551
C6	2.5230	3.0817	3.0876	2.5320	1.4907		1.4912	2.5254	3.1362	3.1622	2.5418	1.3757	3.4881	4.1120	4.1183	3.4959	2.2140	3.3558	4.1737	4.2360	3.4402	2.1096
C7	1.3757	2.5418	3.1622	3.1362	2.5254	1.4912		1.4907	2.5320	3.0876	3.0817	2.5230	2.1096	3.4402	4.2360	4.1737	3.3558	2.2140	3.4959	4.1183	4.1120	3.4881
C8	2.4954	3.8865	4.6136	4.4837	3.6635	2.5254	1.4907		1.3699	2.5308	3.1340	3.1096	2.6551	4.6557	5.6874	5.4510	4.2224	1.0947	2.1110	3.4358	4.2101	4.1468
C9	3.6189	4.9642	5.6703	5.4775	4.4837	3.1362	2.5320	1.3699		1.4628	2.5318	3.1155	3.7556	5.6925	6.7357	6.4577	4.9220	2.1231	1.0942	2.1784	3.4831	4.1296
C10	4.2048	5.3291	5.8993	5.6703	4.6136	3.1622	3.0876	2.5308	1.4628		1.3773	2.5379	4.5531	6.0565	6.9088	6.6579	5.0291	3.4933	2.1768	1.0930	2.1141	3.4297
C11	4.2140	5.0366	5.3291	4.9642	3.8865	2.5418	3.0817	3.1340	2.5318	1.3773		1.4594	4.8516	5.8432	6.2745	5.8935	4.2582	4.1978	3.4239	2.1171	1.0936	2.1741
C12	3.6426	4.2140	4.2048	3.6189	2.4954	1.3757	2.5230	3.1096	3.1155	2.5379	1.4594		4.5205	5.1568	5.1423	4.4848	2.8619	4.1057	4.1305	3.4880	2.1707	1.0960
H13	1.0960	2.1741	3.4297	4.1296	4.1468	3.4881	2.1096	2.6551	3.7556	4.5531	4.8516	4.5205		2.4431	4.2586	5.0901	5.0924	2.7295	4.4286	5.3715	5.8073	5.4776
H14	2.1707	1.0936	2.1141	3.4831	4.2101	4.1120	3.4402	4.6557	5.6925	6.0565	5.8432	5.1568	2.4431		2.3818	4.2541	5.2721	4.9553	6.5688	6.9173	6.5940	5.8073
H15	3.4880	2.1171	1.0930	2.1784	3.4358	4.1183	4.2360	5.6874	6.7357	6.9088	6.2745	5.1423	4.2586	2.3818		2.4532	4.2907	6.0760	7.7275	7.8921	6.9173	5.3715
H16	4.1305	3.4239	2.1768	1.0942	2.1110	3.4959	4.1737	5.4510	6.4577	6.6579	5.8935	4.4848	5.0901	4.2541	2.4532		2.3977	5.8015	7.4069	7.7275	6.5688	4.4286
H17	4.1057	4.1978	3.4933	2.1231	1.0947	2.2140	3.3558	4.2224	4.9220	5.0291	4.2582	2.8619	5.0924	5.2721	4.2907	2.3977		4.7086	5.8015	6.0760	4.9553	2.7295
H18	2.8619	4.2582	5.0291	4.9220	4.2224	3.3558	2.2140	1.0947	2.1231	3.4933	4.1978	4.1057	2.7295	4.9553	6.0760	5.8015	4.7086		2.3977	4.2907	5.2721	5.0924
H19	4.4848	5.8935	6.6579	6.4577	5.4510	4.1737	3.4959	2.1110	1.0942	2.1768	3.4239	4.1305	4.4286	6.5688	7.7275	7.4069	5.8015	2.3977		2.4532	4.2541	5.0901
H20	5.1423	6.2745	6.9088	6.7357	5.6874	4.2360	4.1183	3.4358	2.1784	1.0930	2.1171	3.4880	5.3715	6.9173	7.8921	7.7275	6.0760	4.2907	2.4532		2.3818	4.2586
H21	5.1568	5.8432	6.0565	5.6925	4.6557	3.4402	4.1120	4.2101	3.4831	2.1141	1.0936	2.1707	5.8073	6.5940	6.9173	6.5688	4.9553	5.2721	4.2541	2.3818		2.4431
H22	4.5205	4.8516	4.5531	3.7556	2.6551	2.1096	3.4881	4.1468	4.1296	3.4297	2.1741	1.0960	5.4776	5.8073	5.3715	4.4286	2.7295	5.0924	5.0901	4.2586	2.4431

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.915	C1	C2	H14	115.743
C1	C7	C6	123.238	C1	C7	C8	120.990
C2	C1	C7	127.392	C2	C1	H13	115.868
C2	C3	C4	126.084	C2	C3	H15	117.501
C3	C2	H14	117.195	C3	C4	C5	126.574
C3	C4	H16	115.965	C4	C3	H15	116.182
C4	C5	C6	124.474	C4	C5	H17	118.524
C5	C4	H16	117.459	C5	C6	C7	115.752
C5	C6	C12	120.990	C6	C5	H17	116.982
C6	C7	C8	115.752	C6	C12	C11	127.392
C6	C12	H22	116.737	C7	C1	H13	116.737
C7	C6	C12	123.238	C7	C8	C9	124.474
C7	C8	H18	116.982	C8	C9	C10	126.574
C8	C9	H19	117.459	C9	C8	H18	118.524
C9	C10	C11	126.084	C9	C10	H20	116.182
C10	C9	H19	115.965	C10	C11	C12	126.915
C10	C11	H21	117.195	C11	C10	H20	117.501
C11	C12	H22	115.868	C12	C11	H21	115.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)