CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-461.665590
Energy at 298.15K	-461.675174
HF Energy	-460.142634
Nuclear repulsion energy	614.118929

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3037	5.18
2	A	3206	3023	27.47
3	A	3199	3016	0.60
4	A	3185	3004	0.17
5	A	3182	3001	0.52
6	A	1708	1611	4.70
7	A	1663	1568	0.89
8	A	1623	1531	0.03
9	A	1507	1422	0.07
10	A	1462	1378	0.71
11	A	1439	1357	2.16
12	A	1293	1220	0.00
13	A	1273	1201	0.09
14	A	1228	1158	0.09
15	A	1090	1028	0.69
16	A	988	932	1.04
17	A	945	891	0.03
18	A	934	881	0.13
19	A	906	855	3.28
20	A	867	818	6.51
21	A	830	783	2.12
22	A	777	732	0.58
23	A	724	682	56.96
24	A	686	646	1.16
25	A	552	521	0.00
26	A	430	406	2.31
27	A	379	357	5.14
28	A	344	325	0.68
29	A	278	262	1.36
30	A	131	123	0.89
31	A	75	70	0.06
32	B	3220	3036	66.36
33	B	3206	3023	39.28
34	B	3198	3016	3.36
35	B	3186	3004	1.59
36	B	3182	3001	17.73
37	B	1677	1581	14.74
38	B	1661	1566	16.51
39	B	1578	1488	1.93
40	B	1512	1426	1.28
41	B	1435	1353	3.52
42	B	1343	1267	0.98
43	B	1288	1214	0.84
44	B	1266	1194	2.01
45	B	1167	1100	1.28
46	B	1057	997	1.63
47	B	963	908	1.22
48	B	948	894	0.53
49	B	932	879	0.39
50	B	916	864	1.53
51	B	852	803	11.48
52	B	800	755	45.39
53	B	735	693	33.35
54	B	650	613	6.26
55	B	577	544	0.16
56	B	563	531	15.83
57	B	410	386	1.60
58	B	357	337	1.60
59	B	283	267	0.38
60	B	148	139	2.24

Unscaled Zero Point Vibrational Energy (zpe) 39614.6 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 37356.5 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 MP2/6-31G*

A	B	C
0.06511	0.02534	0.02090

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.522	-1.135	-0.098
C2	-1.219	-2.536	-0.311
C3	-0.029	-3.167	-0.177
C4	1.219	-2.534	0.204
C5	1.518	-1.216	0.311
C6	0.740	0.017	0.064
C7	-0.740	-0.017	0.064
C8	-1.518	1.216	0.311
C9	-1.219	2.534	0.204
C10	0.029	3.167	-0.177
C11	1.219	2.536	-0.311
C12	1.522	1.135	-0.098
H13	-2.596	-0.947	-0.082
H14	-2.086	-3.143	-0.569
H15	0.008	-4.244	-0.333
H16	2.036	-3.223	0.418
H17	2.546	-1.000	0.604
H18	-2.546	1.000	0.604
H19	-2.036	3.223	0.418
H20	-0.008	4.244	-0.333
H21	2.086	3.143	-0.569
H22	2.596	0.947	-0.082

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		1.4492	2.5231	3.0922	3.0684	2.5433	1.3736	2.3860	3.6933	4.5733	4.5858	3.7967	1.0902	2.1382	3.4732	4.1572	4.1301	2.4691	4.4177	5.5921	5.6157	4.6142
C2	1.4492		1.3538	2.4917	3.1015	3.2393	2.5911	3.8146	5.0955	5.8391	5.6269	4.5858	2.1145	1.0895	2.1034	3.4052	4.1677	3.8854	5.8614	6.8865	6.5752	5.1707
C3	2.5231	1.3538		1.4501	2.5371	3.2842	3.2382	4.6547	5.8361	6.3342	5.8391	4.5733	3.3948	2.0946	1.0885	2.1491	3.4548	4.9301	6.7237	7.4122	6.6662	4.8811
C4	3.0922	2.4917	1.4501		1.3556	2.5992	3.1924	4.6437	5.6236	5.8361	5.0955	3.6933	4.1414	3.4485	2.1625	1.0896	2.0674	5.1788	6.6163	6.9085	5.7939	3.7544
C5	3.0684	3.1015	2.5371	1.3556		1.4788	2.5685	3.8899	4.6437	4.6547	3.8146	2.3860	4.1413	4.1805	3.4437	2.0751	1.0905	4.6378	5.6870	5.7054	4.4826	2.4487
C6	2.5433	3.2393	3.2842	2.5992	1.4788		1.4803	2.5685	3.1924	3.2382	2.5911	1.3736	3.4754	4.2860	4.3410	3.5071	2.1417	3.4719	4.2551	4.3106	3.4614	2.0811
C7	1.3736	2.5911	3.2382	3.1924	2.5685	1.4803		1.4788	2.5992	3.2842	3.2393	2.5433	2.0811	3.4614	4.3106	4.2551	3.4719	2.1417	3.5071	4.3410	4.2860	3.4754
C8	2.3860	3.8146	4.6547	4.6437	3.8899	2.5685	1.4788		1.3556	2.5371	3.1015	3.0684	2.4487	4.4826	5.7054	5.6870	4.6378	1.0905	2.0751	3.4437	4.1805	4.1413
C9	3.6933	5.0955	5.8361	5.6236	4.6437	3.1924	2.5992	1.3556		1.4501	2.4917	3.0922	3.7544	5.7939	6.9085	6.6163	5.1788	2.0674	1.0896	2.1625	3.4485	4.1414
C10	4.5733	5.8391	6.3342	5.8361	4.6547	3.2382	3.2842	2.5371	1.4501		1.3538	2.5231	4.8811	6.6662	7.4122	6.7237	4.9301	3.4548	2.1491	1.0885	2.0946	3.3948
C11	4.5858	5.6269	5.8391	5.0955	3.8146	2.5911	3.2393	3.1015	2.4917	1.3538		1.4492	5.1707	6.5752	6.8865	5.8614	3.8854	4.1677	3.4052	2.1034	1.0895	2.1145
C12	3.7967	4.5858	4.5733	3.6933	2.3860	1.3736	2.5433	3.0684	3.0922	2.5231	1.4492		4.6142	5.6157	5.5921	4.4177	2.4691	4.1301	4.1572	3.4732	2.1382	1.0902
H13	1.0902	2.1145	3.3948	4.1414	4.1413	3.4754	2.0811	2.4487	3.7544	4.8811	5.1707	4.6142		2.3055	4.2084	5.1844	5.1875	2.0650	4.2370	5.8054	6.2359	5.5265
H14	2.1382	1.0895	2.0946	3.4485	4.1805	4.2860	3.4614	4.4826	5.7939	6.6662	6.5752	5.6157	2.3055		2.3783	4.2391	5.2368	4.3295	6.4413	7.6764	7.5441	6.2359
H15	3.4732	2.1034	1.0885	2.1625	3.4437	4.3410	4.3106	5.7054	6.9085	7.4122	6.8865	5.5921	4.2084	2.3783		2.3905	4.2236	5.9071	7.7773	8.4872	7.6764	5.8054
H16	4.1572	3.4052	2.1491	1.0896	2.0751	3.5071	4.2551	5.6870	6.6163	6.7237	5.8614	4.4177	5.1844	4.2391	2.3905		2.2884	6.2333	7.6236	7.7773	6.4413	4.2370
H17	4.1301	4.1677	3.4548	2.0674	1.0905	2.1417	3.4719	4.6378	5.1788	4.9301	3.8854	2.4691	5.1875	5.2368	4.2236	2.2884		5.4701	6.2333	5.9071	4.3295	2.0650
H18	2.4691	3.8854	4.9301	5.1788	4.6378	3.4719	2.1417	1.0905	2.0674	3.4548	4.1677	4.1301	2.0650	4.3295	5.9071	6.2333	5.4701		2.2884	4.2236	5.2368	5.1875
H19	4.4177	5.8614	6.7237	6.6163	5.6870	4.2551	3.5071	2.0751	1.0896	2.1491	3.4052	4.1572	4.2370	6.4413	7.7773	7.6236	6.2333	2.2884		2.3905	4.2391	5.1844
H20	5.5921	6.8865	7.4122	6.9085	5.7054	4.3106	4.3410	3.4437	2.1625	1.0885	2.1034	3.4732	5.8054	7.6764	8.4872	7.7773	5.9071	4.2236	2.3905		2.3783	4.2084
H21	5.6157	6.5752	6.6662	5.7939	4.4826	3.4614	4.2860	4.1805	3.4485	2.0946	1.0895	2.1382	6.2359	7.5441	7.6764	6.4413	4.3295	5.2368	4.2391	2.3783		2.3055
H22	4.6142	5.1707	4.8811	3.7544	2.4487	2.0811	3.4754	4.1413	4.1414	3.3948	2.1145	1.0902	5.5265	6.2359	5.8054	4.2370	2.0650	5.1875	5.1844	4.2084	2.3055

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.320	C1	C2	H14	114.003
C1	C7	C6	126.003	C1	C7	C8	113.487
C2	C1	C7	133.225	C2	C1	H13	111.976
C2	C3	C4	125.371	C2	C3	H15	118.504
C3	C2	H14	117.617	C3	C4	C5	129.424
C3	C4	H16	114.863	C4	C3	H15	116.096
C4	C5	C6	132.940	C4	C5	H17	114.964
C5	C4	H16	115.705	C5	C6	C7	120.456
C5	C6	C12	113.487	C6	C5	H17	112.055
C6	C7	C8	120.456	C6	C12	C11	133.225
C6	C12	H22	114.789	C7	C1	H13	114.789
C7	C6	C12	126.003	C7	C8	C9	132.940
C7	C8	H18	112.055	C8	C9	C10	129.424
C8	C9	H19	115.705	C9	C8	H18	114.964
C9	C10	C11	125.371	C9	C10	H20	116.096
C10	C9	H19	114.863	C10	C11	C12	128.320
C10	C11	H21	117.617	C11	C10	H20	118.504
C11	C12	H22	111.976	C12	C11	H21	114.003

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)