CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-461.720517
Energy at 298.15K	-461.730255
HF Energy	-460.147246
Nuclear repulsion energy	612.661788

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3032	2.43
2	A	3192	3021	36.72
3	A	3181	3011	0.30
4	A	3171	3001	0.01
5	A	3167	2997	0.82
6	A	1777	1681	4.95
7	A	1725	1632	0.39
8	A	1704	1613	0.04
9	A	1515	1434	0.05
10	A	1473	1394	0.50
11	A	1448	1370	1.43
12	A	1298	1229	0.01
13	A	1281	1212	0.09
14	A	1237	1171	0.10
15	A	1077	1019	0.72
16	A	988	935	0.82
17	A	970	918	0.01
18	A	962	910	0.07
19	A	914	866	7.92
20	A	895	847	6.13
21	A	840	795	1.45
22	A	785	743	0.01
23	A	728	689	55.35
24	A	682	646	1.10
25	A	554	525	0.11
26	A	437	413	2.92
27	A	388	367	5.99
28	A	348	330	0.65
29	A	282	267	0.80
30	A	132	125	0.84
31	A	79	74	0.04
32	B	3202	3031	76.46
33	B	3192	3021	45.58
34	B	3180	3010	7.51
35	B	3171	3002	2.09
36	B	3167	2997	18.06
37	B	1742	1649	4.76
38	B	1723	1631	5.20
39	B	1660	1571	1.03
40	B	1512	1431	0.74
41	B	1445	1368	0.98
42	B	1365	1292	0.60
43	B	1293	1224	0.34
44	B	1276	1208	0.61
45	B	1153	1092	0.35
46	B	1061	1004	1.34
47	B	978	925	0.39
48	B	963	912	0.22
49	B	954	903	0.28
50	B	931	881	0.71
51	B	870	823	12.12
52	B	808	764	30.76
53	B	756	716	28.42
54	B	660	625	12.74
55	B	586	555	6.08
56	B	578	547	4.65
57	B	418	395	1.85
58	B	361	342	1.74
59	B	277	262	0.07
60	B	165	156	0.77

Unscaled Zero Point Vibrational Energy (zpe) 39937.9 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 37801.2 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 CCD/6-31G*

A	B	C
0.06482	0.02521	0.02068

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.524	1.121	-0.097
C2	1.221	2.532	-0.321
C3	0.039	3.164	-0.185
C4	-1.220	2.538	0.208
C5	-1.524	1.229	0.319
C6	-0.745	-0.014	0.071
C7	0.745	0.014	0.071
C8	1.524	-1.229	0.319
C9	1.220	-2.538	0.208
C10	-0.039	-3.164	-0.185
C11	-1.221	-2.532	-0.321
C12	-1.524	-1.121	-0.097
H13	2.599	0.934	-0.078
H14	2.089	3.135	-0.590
H15	0.005	4.241	-0.351
H16	-2.032	3.235	0.424
H17	-2.552	1.018	0.618
H18	2.552	-1.018	0.618
H19	2.032	-3.235	0.424
H20	-0.005	-4.241	-0.351
H21	-2.089	-3.135	-0.590
H22	-2.599	-0.934	-0.078

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		1.4608	2.5275	3.1038	3.0782	2.5428	1.3636	2.3861	3.6840	4.5618	4.5745	3.7835	1.0909	2.1494	3.4793	4.1695	4.1397	2.4786	4.4159	5.5811	5.6043	4.6062
C2	1.4608		1.3470	2.4977	3.1051	3.2404	2.5922	3.8269	5.0976	5.8353	5.6218	4.5745	2.1243	1.0909	2.0971	3.4098	4.1721	3.9063	5.8711	6.8828	6.5682	5.1630
C3	2.5275	1.3470		1.4600	2.5381	3.2833	3.2384	4.6644	5.8365	6.3286	5.8353	4.5618	3.3968	2.0899	1.0900	2.1594	3.4586	4.9450	6.7296	7.4068	6.6611	4.8743
C4	3.1038	2.4977	1.4600		1.3487	2.5996	3.2022	4.6620	5.6326	5.8365	5.0976	3.6840	4.1523	3.4561	2.1710	1.0911	2.0619	5.2010	6.6296	6.9095	5.7944	3.7462
C5	3.0782	3.1051	2.5381	1.3487		1.4875	2.5860	3.9154	4.6620	4.6644	3.8269	2.3861	4.1523	4.1850	3.4437	2.0720	1.0911	4.6643	5.7079	5.7159	4.4933	2.4471
C6	2.5428	3.2404	3.2833	2.5996	1.4875		1.4909	2.5860	3.2022	3.2384	2.5922	1.3636	3.4788	4.2879	4.3409	3.5121	2.1517	3.4903	4.2675	4.3117	3.4617	2.0743
C7	1.3636	2.5922	3.2384	3.2022	2.5860	1.4909		1.4875	2.5996	3.2833	3.2404	2.5428	2.0743	3.4617	4.3117	4.2675	3.4903	2.1517	3.5121	4.3409	4.2879	3.4788
C8	2.3861	3.8269	4.6644	4.6620	3.9154	2.5860	1.4875		1.3487	2.5381	3.1051	3.0782	2.4471	4.4933	5.7159	5.7079	4.6643	1.0911	2.0720	3.4437	4.1850	4.1523
C9	3.6840	5.0976	5.8365	5.6326	4.6620	3.2022	2.5996	1.3487		1.4600	2.4977	3.1038	3.7462	5.7944	6.9095	6.6296	5.2010	2.0619	1.0911	2.1710	3.4561	4.1523
C10	4.5618	5.8353	6.3286	5.8365	4.6644	3.2384	3.2833	2.5381	1.4600		1.3470	2.5275	4.8743	6.6611	7.4068	6.7296	4.9450	3.4586	2.1594	1.0900	2.0899	3.3968
C11	4.5745	5.6218	5.8353	5.0976	3.8269	2.5922	3.2404	3.1051	2.4977	1.3470		1.4608	5.1630	6.5682	6.8828	5.8711	3.9063	4.1721	3.4098	2.0971	1.0909	2.1243
C12	3.7835	4.5745	4.5618	3.6840	2.3861	1.3636	2.5428	3.0782	3.1038	2.5275	1.4608		4.6062	5.6043	5.5811	4.4159	2.4786	4.1397	4.1695	3.4793	2.1494	1.0909
H13	1.0909	2.1243	3.3968	4.1523	4.1523	3.4788	2.0743	2.4471	3.7462	4.8743	5.1630	4.6062		2.3171	4.2116	5.1950	5.1984	2.0726	4.2367	5.7990	6.2281	5.5225
H14	2.1494	1.0909	2.0899	3.4561	4.1850	4.2879	3.4617	4.4933	5.7944	6.6611	6.5682	5.6043	2.3171		2.3710	4.2448	5.2421	4.3502	6.4504	7.6710	7.5344	6.2281
H15	3.4793	2.0971	1.0900	2.1710	3.4437	4.3409	4.3117	5.7159	6.9095	7.4068	6.8828	5.5811	4.2116	2.3710		2.4002	4.2263	5.9232	7.7841	8.4814	7.6710	5.7990
H16	4.1695	3.4098	2.1594	1.0911	2.0720	3.5121	4.2675	5.7079	6.6296	6.7296	5.8711	4.4159	5.1950	4.2448	2.4002		2.2850	6.2564	7.6401	7.7841	6.4504	4.2367
H17	4.1397	4.1721	3.4586	2.0619	1.0911	2.1517	3.4903	4.6643	5.2010	4.9450	3.9063	2.4786	5.1984	5.2421	4.2263	2.2850		5.4960	6.2564	5.9232	4.3502	2.0726
H18	2.4786	3.9063	4.9450	5.2010	4.6643	3.4903	2.1517	1.0911	2.0619	3.4586	4.1721	4.1397	2.0726	4.3502	5.9232	6.2564	5.4960		2.2850	4.2263	5.2421	5.1984
H19	4.4159	5.8711	6.7296	6.6296	5.7079	4.2675	3.5121	2.0720	1.0911	2.1594	3.4098	4.1695	4.2367	6.4504	7.7841	7.6401	6.2564	2.2850		2.4002	4.2448	5.1950
H20	5.5811	6.8828	7.4068	6.9095	5.7159	4.3117	4.3409	3.4437	2.1710	1.0900	2.0971	3.4793	5.7990	7.6710	8.4814	7.7841	5.9232	4.2263	2.4002		2.3710	4.2116
H21	5.6043	6.5682	6.6611	5.7944	4.4933	3.4617	4.2879	4.1850	3.4561	2.0899	1.0909	2.1494	6.2281	7.5344	7.6710	6.4504	4.3502	5.2421	4.2448	2.3710		2.3171
H22	4.6062	5.1630	4.8743	3.7462	2.4471	2.0743	3.4788	4.1523	4.1523	3.3968	2.1243	1.0909	5.5225	6.2281	5.7990	4.2367	2.0726	5.1984	5.1950	4.2116	2.3171

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.316	C1	C2	H14	113.995
C1	C7	C6	125.888	C1	C7	C8	113.559
C2	C1	C7	133.187	C2	C1	H13	111.899
C2	C3	C4	125.642	C2	C3	H15	118.375
C3	C2	H14	117.633	C3	C4	C5	129.243
C3	C4	H16	114.888	C4	C3	H15	115.961
C4	C5	C6	132.797	C4	C5	H17	114.960
C5	C4	H16	115.860	C5	C6	C7	120.513
C5	C6	C12	113.559	C6	C5	H17	112.204
C6	C7	C8	120.513	C6	C12	C11	133.187
C6	C12	H22	114.907	C7	C1	H13	114.907
C7	C6	C12	125.888	C7	C8	C9	132.797
C7	C8	H18	112.204	C8	C9	C10	129.243
C8	C9	H19	115.860	C9	C8	H18	114.960
C9	C10	C11	125.642	C9	C10	H20	115.961
C10	C9	H19	114.888	C10	C11	C12	128.316
C10	C11	H21	117.633	C11	C10	H20	118.375
C11	C12	H22	111.899	C12	C11	H21	113.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)