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	-461.805898
Energy at 298.15K	-461.815536
HF Energy	-460.161618
Nuclear repulsion energy	615.154764

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	3255	3042	5.18
2	A	3240	3028	28.87
3	A	3233	3021	0.77
4	A	3219	3008	0.20
5	A	3217	3006	0.69
6	A	1713	1601	3.98
7	A	1667	1558	1.04
8	A	1628	1521	0.06
9	A	1509	1410	0.11
10	A	1462	1366	0.54
11	A	1439	1345	1.74
12	A	1289	1205	0.02
13	A	1267	1184	0.13
14	A	1225	1144	0.06
15	A	1089	1018	0.60
16	A	989	924	1.01
17	A	957	895	0.04
18	A	950	888	0.02
19	A	906	847	3.52
20	A	875	818	5.09
21	A	831	776	2.46
22	A	780	729	0.32
23	A	726	678	50.17
24	A	686	641	1.14
25	A	549	513	0.00
26	A	429	401	2.33
27	A	378	354	4.48
28	A	344	321	0.70
29	A	277	259	1.14
30	A	130	122	0.80
31	A	74	69	0.04
32	B	3254	3041	68.90
33	B	3240	3028	41.52
34	B	3232	3020	3.71
35	B	3219	3008	3.64
36	B	3217	3006	16.11
37	B	1681	1571	15.23
38	B	1665	1556	14.57
39	B	1582	1479	2.12
40	B	1513	1414	0.75
41	B	1436	1341	2.74
42	B	1340	1252	0.84
43	B	1282	1198	1.54
44	B	1261	1178	2.14
45	B	1165	1089	1.38
46	B	1056	987	1.64
47	B	966	903	1.57
48	B	959	897	0.21
49	B	949	886	0.34
50	B	918	858	1.50
51	B	859	803	10.72
52	B	805	752	43.50
53	B	736	688	29.41
54	B	649	607	5.31
55	B	575	537	0.05
56	B	562	525	15.41
57	B	409	382	1.46
58	B	356	333	1.35
59	B	283	264	0.32
60	B	148	138	2.28

Unscaled Zero Point Vibrational Energy (zpe) 39824.9 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 37212.3 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
0.06536	0.02541	0.02094

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	1.512	0.996	-0.267
C2	1.073	2.261	-0.786
C3	-0.080	2.919	-0.471
C4	-1.073	2.480	0.477
C5	-1.340	1.200	0.839
C6	-0.734	0.017	0.211
C7	0.734	-0.017	0.211
C8	1.340	-1.200	0.839
C9	1.073	-2.480	0.477
C10	0.080	-2.919	-0.471
C11	-1.073	-2.261	-0.786
C12	-1.512	-0.996	-0.267
H13	2.583	0.823	-0.266
H14	1.776	2.782	-1.426
H15	-0.212	3.913	-0.882
H16	-1.660	3.260	0.949
H17	-2.084	1.029	1.610
H18	2.084	-1.029	1.610
H19	1.660	-3.260	0.949
H20	0.212	-3.913	-0.882
H21	-1.776	-2.782	-1.426
H22	-2.583	-0.823	-0.266

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		1.4365	2.5049	3.0716	3.0658	2.4963	1.3635	2.4651	3.5816	4.1735	4.1900	3.6203	1.0857	2.1456	3.4436	4.0823	4.0566	2.8197	4.4289	5.1146	5.1403	4.4806
C2	1.4365		1.3643	2.4990	3.0966	3.0492	2.5100	3.8336	4.9067	5.2842	5.0055	4.1900	2.1501	1.0841	2.0946	3.3874	4.1506	4.1940	5.8175	6.2343	5.8273	4.8112
C3	2.5049	1.3643		1.4407	2.5016	3.0523	3.1225	4.5502	5.6017	5.8407	5.2842	4.1735	3.3959	2.0920	1.0834	2.1509	3.4526	4.9598	6.5750	6.8506	6.0243	4.5067
C4	3.0716	2.4990	1.4407		1.3566	2.5003	3.0935	4.4157	5.4040	5.6017	4.9067	3.5816	4.0823	3.4389	2.1539	1.0847	2.1010	4.8539	6.3751	6.6607	5.6396	3.7071
C5	3.0658	3.0966	2.5016	1.3566		1.4702	2.4859	3.5985	4.4157	4.5502	3.8336	2.4651	4.0938	4.1645	3.4046	2.0875	1.0852	4.1582	5.3770	5.6140	4.6022	2.6191
C6	2.4963	3.0492	3.0523	2.5003	1.4702		1.4691	2.4859	3.0935	3.1225	2.5100	1.3635	3.4474	4.0778	4.0799	3.4525	2.1913	3.3157	4.1251	4.1874	3.4060	2.0862
C7	1.3635	2.5100	3.1225	3.0935	2.4859	1.4691		1.4702	2.5003	3.0523	3.0492	2.4963	2.0862	3.4060	4.1874	4.1251	3.3157	2.1913	3.4525	4.0799	4.0778	3.4474
C8	2.4651	3.8336	4.5502	4.4157	3.5985	2.4859	1.4702		1.3566	2.5016	3.0966	3.0658	2.6191	4.6022	5.6140	5.3770	4.1582	1.0852	2.0875	3.4046	4.1645	4.0938
C9	3.5816	4.9067	5.6017	5.4040	4.4157	3.0935	2.5003	1.3566		1.4407	2.4990	3.0716	3.7071	5.6396	6.6607	6.3751	4.8539	2.1010	1.0847	2.1539	3.4389	4.0823
C10	4.1735	5.2842	5.8407	5.6017	4.5502	3.1225	3.0523	2.5016	1.4407		1.3643	2.5049	4.5067	6.0243	6.8506	6.5750	4.9598	3.4526	2.1509	1.0834	2.0920	3.3959
C11	4.1900	5.0055	5.2842	4.9067	3.8336	2.5100	3.0492	3.0966	2.4990	1.3643		1.4365	4.8112	5.8273	6.2343	5.8175	4.1940	4.1506	3.3874	2.0946	1.0841	2.1501
C12	3.6203	4.1900	4.1735	3.5816	2.4651	1.3635	2.4963	3.0658	3.0716	2.5049	1.4365		4.4806	5.1403	5.1146	4.4289	2.8197	4.0566	4.0823	3.4436	2.1456	1.0857
H13	1.0857	2.1501	3.3959	4.0823	4.0938	3.4474	2.0862	2.6191	3.7071	4.5067	4.8112	4.4806		2.4160	4.2124	5.0422	5.0348	2.6826	4.3588	5.3315	5.7743	5.4225
H14	2.1456	1.0841	2.0920	3.4389	4.1645	4.0778	3.4060	4.6022	5.6396	6.0243	5.8273	5.1403	2.4160		2.3510	4.2039	5.2148	4.8821	6.4933	6.8963	6.6009	5.7743
H15	3.4436	2.0946	1.0834	2.1539	3.4046	4.0799	4.1874	5.6140	6.6607	6.8506	6.2343	5.1146	4.2124	2.3510		2.4233	4.2465	5.9919	7.6361	7.8369	6.8963	5.3315
H16	4.0823	3.3874	2.1509	1.0847	2.0875	3.4525	4.1251	5.3770	6.3751	6.5750	5.8175	4.4289	5.0422	4.2039	2.4233		2.3661	5.7317	7.3172	7.6361	6.4933	4.3588
H17	4.0566	4.1506	3.4526	2.1010	1.0852	2.1913	3.3157	4.1582	4.8539	4.9598	4.1940	2.8197	5.0348	5.2148	4.2465	2.3661		4.6485	5.7317	5.9919	4.8821	2.6826
H18	2.8197	4.1940	4.9598	4.8539	4.1582	3.3157	2.1913	1.0852	2.1010	3.4526	4.1506	4.0566	2.6826	4.8821	5.9919	5.7317	4.6485		2.3661	4.2465	5.2148	5.0348
H19	4.4289	5.8175	6.5750	6.3751	5.3770	4.1251	3.4525	2.0875	1.0847	2.1509	3.3874	4.0823	4.3588	6.4933	7.6361	7.3172	5.7317	2.3661		2.4233	4.2039	5.0422
H20	5.1146	6.2343	6.8506	6.6607	5.6140	4.1874	4.0799	3.4046	2.1539	1.0834	2.0946	3.4436	5.3315	6.8963	7.8369	7.6361	5.9919	4.2465	2.4233		2.3510	4.2124
H21	5.1403	5.8273	6.0243	5.6396	4.6022	3.4060	4.0778	4.1645	3.4389	2.0920	1.0841	2.1456	5.7743	6.6009	6.8963	6.4933	4.8821	5.2148	4.2039	2.3510		2.4160
H22	4.4806	4.8112	4.5067	3.7071	2.6191	2.0862	3.4474	4.0938	4.0823	3.3959	2.1501	1.0857	5.4225	5.7743	5.3315	4.3588	2.6826	5.0348	5.0422	4.2124	2.4160

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.833	C1	C2	H14	115.987
C1	C7	C6	123.559	C1	C7	C8	120.852
C2	C1	C7	127.371	C2	C1	H13	116.269
C2	C3	C4	125.954	C2	C3	H15	117.227
C3	C2	H14	116.937	C3	C4	C5	126.808
C3	C4	H16	116.086	C4	C3	H15	116.441
C4	C5	C6	124.333	C4	C5	H17	118.315
C5	C4	H16	117.106	C5	C6	C7	115.506
C5	C6	C12	120.852	C6	C5	H17	117.287
C6	C7	C8	115.506	C6	C12	C11	127.371
C6	C12	H22	116.356	C7	C1	H13	116.356
C7	C6	C12	123.559	C7	C8	C9	124.333
C7	C8	H18	117.287	C8	C9	C10	126.808
C8	C9	H19	117.106	C9	C8	H18	118.315
C9	C10	C11	125.954	C9	C10	H20	116.441
C10	C9	H19	116.086	C10	C11	C12	126.833
C10	C11	H21	116.937	C11	C10	H20	117.227
C11	C12	H22	116.269	C12	C11	H21	115.987

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)