CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-462.041794
Energy at 298.15K	-462.051295
HF Energy	-460.221199
Nuclear repulsion energy	615.056484

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3036	5.56
2	A	3191	3022	26.77
3	A	3183	3015	1.68
4	A	3169	3002	0.03
5	A	3168	3000	1.16
6	A	1686	1596	6.02
7	A	1641	1554	0.65
8	A	1595	1511	0.01
9	A	1488	1409	0.01
10	A	1439	1363	0.95
11	A	1419	1344	2.60
12	A	1273	1206	0.01
13	A	1250	1184	0.01
14	A	1208	1144	0.19
15	A	1077	1020	1.14
16	A	975	924	1.23
17	A	929	880	0.08
18	A	912	864	0.55
19	A	896	849	2.37
20	A	851	806	6.62
21	A	822	778	1.29
22	A	763	723	1.48
23	A	711	673	70.89
24	A	685	649	1.25
25	A	545	516	0.00
26	A	429	406	2.57
27	A	374	354	6.26
28	A	340	322	0.54
29	A	270	256	2.06
30	A	130	123	1.18
31	A	74	70	0.14
32	B	3205	3035	67.86
33	B	3191	3022	39.64
34	B	3183	3015	2.89
35	B	3170	3002	12.31
36	B	3168	3000	5.46
37	B	1653	1566	19.26
38	B	1636	1550	11.56
39	B	1552	1469	1.69
40	B	1493	1414	2.56
41	B	1413	1338	4.77
42	B	1320	1250	1.53
43	B	1267	1200	0.63
44	B	1242	1176	2.25
45	B	1154	1093	1.63
46	B	1042	986	2.09
47	B	954	903	1.43
48	B	933	884	0.44
49	B	910	862	0.79
50	B	905	857	1.68
51	B	839	794	10.45
52	B	785	744	50.65
53	B	718	680	51.89
54	B	641	607	5.19
55	B	571	541	0.16
56	B	547	518	17.16
57	B	404	382	1.82
58	B	355	336	2.93
59	B	282	267	0.77
60	B	143	135	2.32

Unscaled Zero Point Vibrational Energy (zpe) 39183.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 37111.0 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/6-311G*

A	B	C
0.06488	0.02546	0.02122

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.978	-0.281
C2	1.058	2.231	-0.822
C3	-0.091	2.898	-0.493
C4	-1.058	2.482	0.493
C5	-1.321	1.205	0.880
C6	-0.734	0.021	0.232
C7	0.734	-0.021	0.232
C8	1.321	-1.205	0.880
C9	1.058	-2.482	0.493
C10	0.091	-2.898	-0.493
C11	-1.058	-2.231	-0.822
C12	-1.511	-0.978	-0.281
H13	2.587	0.803	-0.292
H14	1.748	2.741	-1.493
H15	-0.232	3.887	-0.925
H16	-1.627	3.276	0.975
H17	-2.036	1.040	1.686
H18	2.036	-1.040	1.686
H19	1.627	-3.276	0.975
H20	0.232	-3.887	-0.925
H21	-1.748	-2.741	-1.493
H22	-2.587	-0.803	-0.292

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		1.4384	2.5092	3.0757	3.0695	2.4942	1.3656	2.4804	3.5749	4.1340	4.1467	3.6001	1.0907	2.1524	3.4515	4.0874	4.0568	2.8668	4.4376	5.0717	5.0917	4.4686
C2	1.4384		1.3683	2.5040	3.1003	3.0348	2.5079	3.8444	4.8938	5.2304	4.9390	4.1467	2.1594	1.0890	2.1012	3.3961	4.1578	4.2370	5.8215	6.1748	5.7489	4.7723
C3	2.5092	1.3683		1.4425	2.5029	3.0361	3.1189	4.5518	5.5893	5.7992	5.2304	4.1340	3.4066	2.0991	1.0883	2.1587	3.4623	4.9781	6.5749	6.8066	5.9623	4.4687
C4	3.0757	2.5040	1.4425		1.3598	2.4961	3.0897	4.4056	5.3964	5.5893	4.8938	3.5749	4.0896	3.4476	2.1604	1.0896	2.1121	4.8376	6.3718	6.6514	5.6306	3.7074
C5	3.0695	3.1003	2.5029	1.3598		1.4723	2.4800	3.5774	4.4056	4.5518	3.8444	2.4804	4.1005	4.1727	3.4111	2.0953	1.0902	4.1191	5.3655	5.6218	4.6247	2.6470
C6	2.4942	3.0348	3.0361	2.4961	1.4723		1.4694	2.4800	3.0897	3.1189	2.5079	1.3656	3.4524	4.0665	4.0666	3.4563	2.2019	3.3042	4.1232	4.1886	3.4106	2.0942
C7	1.3656	2.5079	3.1189	3.0897	2.4800	1.4694		1.4723	2.4961	3.0361	3.0348	2.4942	2.0942	3.4106	4.1886	4.1232	3.3042	2.2019	3.4563	4.0666	4.0665	3.4524
C8	2.4804	3.8444	4.5518	4.4056	3.5774	2.4800	1.4723		1.3598	2.5029	3.1003	3.0695	2.6470	4.6247	5.6218	5.3655	4.1191	1.0902	2.0953	3.4111	4.1727	4.1005
C9	3.5749	4.8938	5.5893	5.3964	4.4056	3.0897	2.4961	1.3598		1.4425	2.5040	3.0757	3.7074	5.6306	6.6514	6.3718	4.8376	2.1121	1.0896	2.1604	3.4476	4.0896
C10	4.1340	5.2304	5.7992	5.5893	4.5518	3.1189	3.0361	2.5029	1.4425		1.3683	2.5092	4.4687	5.9623	6.8066	6.5749	4.9781	3.4623	2.1587	1.0883	2.0991	3.4066
C11	4.1467	4.9390	5.2304	4.8938	3.8444	2.5079	3.0348	3.1003	2.5040	1.3683		1.4384	4.7723	5.7489	6.1748	5.8215	4.2370	4.1578	3.3961	2.1012	1.0890	2.1594
C12	3.6001	4.1467	4.1340	3.5749	2.4804	1.3656	2.4942	3.0695	3.0757	2.5092	1.4384		4.4686	5.0917	5.0717	4.4376	2.8668	4.0568	4.0874	3.4515	2.1524	1.0907
H13	1.0907	2.1594	3.4066	4.0896	4.1005	3.4524	2.0942	2.6470	3.7074	4.4687	4.7723	4.4686		2.4302	4.2266	5.0485	5.0346	2.7585	4.3776	5.2860	5.7269	5.4180
H14	2.1524	1.0890	2.0991	3.4476	4.1727	4.0665	3.4106	4.6247	5.6306	5.9623	5.7489	5.0917	2.4302		2.3571	4.2158	5.2272	4.9483	6.5050	6.8230	6.5022	5.7269
H15	3.4515	2.1012	1.0883	2.1604	3.4111	4.0666	4.1886	5.6218	6.6514	6.8066	6.1748	5.0717	4.2266	2.3571		2.4357	4.2639	6.0198	7.6406	7.7878	6.8230	5.2860
H16	4.0874	3.3961	2.1587	1.0896	2.0953	3.4563	4.1232	5.3655	6.3718	6.5749	5.8215	4.4376	5.0485	4.2158	2.4357		2.3819	5.7057	7.3159	7.6406	6.5050	4.3776
H17	4.0568	4.1578	3.4623	2.1121	1.0902	2.2019	3.3042	4.1191	4.8376	4.9781	4.2370	2.8668	5.0346	5.2272	4.2639	2.3819		4.5731	5.7057	6.0198	4.9483	2.7585
H18	2.8668	4.2370	4.9781	4.8376	4.1191	3.3042	2.2019	1.0902	2.1121	3.4623	4.1578	4.0568	2.7585	4.9483	6.0198	5.7057	4.5731		2.3819	4.2639	5.2272	5.0346
H19	4.4376	5.8215	6.5749	6.3718	5.3655	4.1232	3.4563	2.0953	1.0896	2.1587	3.3961	4.0874	4.3776	6.5050	7.6406	7.3159	5.7057	2.3819		2.4357	4.2158	5.0485
H20	5.0717	6.1748	6.8066	6.6514	5.6218	4.1886	4.0666	3.4111	2.1604	1.0883	2.1012	3.4515	5.2860	6.8230	7.7878	7.6406	6.0198	4.2639	2.4357		2.3571	4.2266
H21	5.0917	5.7489	5.9623	5.6306	4.6247	3.4106	4.0665	4.1727	3.4476	2.0991	1.0890	2.1524	5.7269	6.5022	6.8230	6.5050	4.9483	5.2272	4.2158	2.3571		2.4302
H22	4.4686	4.7723	4.4687	3.7074	2.6470	2.0942	3.4524	4.1005	4.0896	3.4066	2.1594	1.0907	5.4180	5.7269	5.2860	4.3776	2.7585	5.0346	5.0485	4.2266	2.4302

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.749	C1	C2	H14	116.094
C1	C7	C6	123.201	C1	C7	C8	121.819
C2	C1	C7	126.853	C2	C1	H13	116.594
C2	C3	C4	125.935	C2	C3	H15	117.126
C3	C2	H14	116.892	C3	C4	C5	126.522
C3	C4	H16	116.283	C4	C3	H15	116.522
C4	C5	C6	123.567	C4	C5	H17	118.686
C5	C4	H16	117.195	C5	C6	C7	114.936
C5	C6	C12	121.819	C6	C5	H17	117.698
C6	C7	C8	114.936	C6	C12	C11	126.853
C6	C12	H22	116.550	C7	C1	H13	116.550
C7	C6	C12	123.201	C7	C8	C9	123.567
C7	C8	H18	117.698	C8	C9	C10	126.522
C8	C9	H19	117.195	C9	C8	H18	118.686
C9	C10	C11	125.935	C9	C10	H20	116.522
C10	C9	H19	116.283	C10	C11	C12	126.749
C10	C11	H21	116.892	C11	C10	H20	117.126
C11	C12	H22	116.594	C12	C11	H21	116.094

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)