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	-462.115808
Energy at 298.15K	-462.125325
HF Energy	-460.239218
Nuclear repulsion energy	614.977271

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	3209	3044	4.49
2	A	3196	3031	26.14
3	A	3187	3023	0.88
4	A	3174	3011	0.03
5	A	3172	3009	0.84
6	A	1681	1595	5.29
7	A	1637	1552	0.74
8	A	1592	1510	0.00
9	A	1476	1400	0.03
10	A	1428	1354	0.60
11	A	1405	1333	2.22
12	A	1261	1196	0.01
13	A	1233	1170	0.04
14	A	1197	1135	0.14
15	A	1072	1017	0.96
16	A	974	924	1.12
17	A	940	892	0.00
18	A	930	882	0.13
19	A	892	846	2.91
20	A	858	814	4.92
21	A	819	777	1.92
22	A	764	725	1.17
23	A	710	674	60.45
24	A	684	648	1.41
25	A	539	511	0.01
26	A	426	404	2.61
27	A	371	352	5.38
28	A	338	321	0.59
29	A	270	256	1.70
30	A	129	122	1.04
31	A	74	70	0.09
32	B	3209	3044	61.67
33	B	3196	3031	34.66
34	B	3187	3023	4.05
35	B	3175	3011	7.73
36	B	3172	3009	8.62
37	B	1649	1564	21.17
38	B	1630	1546	8.47
39	B	1549	1469	2.08
40	B	1479	1403	1.48
41	B	1399	1327	3.61
42	B	1306	1239	1.21
43	B	1251	1186	1.21
44	B	1228	1165	2.41
45	B	1148	1089	1.70
46	B	1037	983	1.99
47	B	953	904	1.58
48	B	943	895	0.39
49	B	929	881	0.50
50	B	903	857	1.78
51	B	844	801	9.38
52	B	788	747	46.80
53	B	717	680	43.28
54	B	638	605	4.39
55	B	566	537	0.18
56	B	544	516	16.46
57	B	401	381	1.57
58	B	352	334	2.36
59	B	280	266	0.62
60	B	142	134	2.35

Unscaled Zero Point Vibrational Energy (zpe) 39122.7 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 37111.8 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
0.06491	0.02545	0.02117

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	1.512	0.982	-0.277
C2	1.061	2.236	-0.818
C3	-0.091	2.901	-0.492
C4	-1.061	2.481	0.490
C5	-1.323	1.204	0.876
C6	-0.734	0.020	0.229
C7	0.734	-0.020	0.229
C8	1.323	-1.204	0.876
C9	1.061	-2.481	0.490
C10	0.091	-2.901	-0.492
C11	-1.061	-2.236	-0.818
C12	-1.512	-0.982	-0.277
H13	2.587	0.805	-0.285
H14	1.755	2.750	-1.481
H15	-0.229	3.891	-0.920
H16	-1.634	3.274	0.969
H17	-2.044	1.038	1.676
H18	2.044	-1.038	1.676
H19	1.634	-3.274	0.969
H20	0.229	-3.891	-0.920
H21	-1.755	-2.750	-1.481
H22	-2.587	-0.805	-0.285

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		1.4382	2.5086	3.0746	3.0684	2.4953	1.3658	2.4790	3.5762	4.1404	4.1558	3.6057	1.0900	2.1522	3.4504	4.0865	4.0569	2.8598	4.4365	5.0801	5.1037	4.4719
C2	1.4382		1.3683	2.5039	3.1009	3.0379	2.5088	3.8437	4.8957	5.2380	4.9505	4.1558	2.1592	1.0885	2.1005	3.3953	4.1582	4.2314	5.8210	6.1844	5.7645	4.7796
C3	2.5086	1.3683		1.4425	2.5035	3.0382	3.1194	4.5518	5.5907	5.8040	5.2380	4.1404	3.4064	2.0987	1.0878	2.1576	3.4617	4.9766	6.5751	6.8125	5.9728	4.4733
C4	3.0746	2.5039	1.4425		1.3599	2.4965	3.0901	4.4064	5.3974	5.5907	4.8957	3.5762	4.0887	3.4468	2.1600	1.0891	2.1110	4.8406	6.3731	6.6528	5.6331	3.7059
C5	3.0684	3.1009	2.5035	1.3599		1.4721	2.4802	3.5783	4.4064	4.5518	3.8437	2.4790	4.0986	4.1731	3.4117	2.0950	1.0895	4.1236	5.3673	5.6210	4.6231	2.6426
C6	2.4953	3.0379	3.0382	2.4965	1.4721		1.4693	2.4802	3.0901	3.1194	2.5088	1.3658	3.4516	4.0705	4.0691	3.4560	2.2009	3.3062	4.1241	4.1888	3.4113	2.0926
C7	1.3658	2.5088	3.1194	3.0901	2.4802	1.4693		1.4721	2.4965	3.0382	3.0379	2.4953	2.0926	3.4113	4.1888	4.1241	3.3062	2.2009	3.4560	4.0691	4.0705	3.4516
C8	2.4790	3.8437	4.5518	4.4064	3.5783	2.4802	1.4721		1.3599	2.5035	3.1009	3.0684	2.6426	4.6231	5.6210	5.3673	4.1236	1.0895	2.0950	3.4117	4.1731	4.0986
C9	3.5762	4.8957	5.5907	5.3974	4.4064	3.0901	2.4965	1.3599		1.4425	2.5039	3.0746	3.7059	5.6331	6.6528	6.3731	4.8406	2.1110	1.0891	2.1600	3.4468	4.0887
C10	4.1404	5.2380	5.8040	5.5907	4.5518	3.1194	3.0382	2.5035	1.4425		1.3683	2.5086	4.4733	5.9728	6.8125	6.5751	4.9766	3.4617	2.1576	1.0878	2.0987	3.4064
C11	4.1558	4.9505	5.2380	4.8957	3.8437	2.5088	3.0379	3.1009	2.5039	1.3683		1.4382	4.7796	5.7645	6.1844	5.8210	4.2314	4.1582	3.3953	2.1005	1.0885	2.1592
C12	3.6057	4.1558	4.1404	3.5762	2.4790	1.3658	2.4953	3.0684	3.0746	2.5086	1.4382		4.4719	5.1037	5.0801	4.4365	2.8598	4.0569	4.0865	3.4504	2.1522	1.0900
H13	1.0900	2.1592	3.4064	4.0887	4.0986	3.4516	2.0926	2.6426	3.7059	4.4733	4.7796	4.4719		2.4298	4.2258	5.0483	5.0344	2.7456	4.3728	5.2933	5.7377	5.4194
H14	2.1522	1.0885	2.0987	3.4468	4.1731	4.0705	3.4113	4.6231	5.6331	5.9728	5.7645	5.1037	2.4298		2.3564	4.2139	5.2270	4.9391	6.5039	6.8368	6.5240	5.7377
H15	3.4504	2.1005	1.0878	2.1600	3.4117	4.0691	4.1888	5.6210	6.6528	6.8125	6.1844	5.0801	4.2258	2.3564		2.4333	4.2626	6.0167	7.6404	7.7955	6.8368	5.2933
H16	4.0865	3.3953	2.1576	1.0891	2.0950	3.4560	4.1241	5.3673	6.3731	6.5751	5.8210	4.4365	5.0483	4.2139	2.4333		2.3806	5.7113	7.3181	7.6404	6.5039	4.3728
H17	4.0569	4.1582	3.4617	2.1110	1.0895	2.2009	3.3062	4.1236	4.8406	4.9766	4.2314	2.8598	5.0344	5.2270	4.2626	2.3806		4.5845	5.7113	6.0167	4.9391	2.7456
H18	2.8598	4.2314	4.9766	4.8406	4.1236	3.3062	2.2009	1.0895	2.1110	3.4617	4.1582	4.0569	2.7456	4.9391	6.0167	5.7113	4.5845		2.3806	4.2626	5.2270	5.0344
H19	4.4365	5.8210	6.5751	6.3731	5.3673	4.1241	3.4560	2.0950	1.0891	2.1576	3.3953	4.0865	4.3728	6.5039	7.6404	7.3181	5.7113	2.3806		2.4333	4.2139	5.0483
H20	5.0801	6.1844	6.8125	6.6528	5.6210	4.1888	4.0691	3.4117	2.1600	1.0878	2.1005	3.4504	5.2933	6.8368	7.7955	7.6404	6.0167	4.2626	2.4333		2.3564	4.2258
H21	5.1037	5.7645	5.9728	5.6331	4.6231	3.4113	4.0705	4.1731	3.4468	2.0987	1.0885	2.1522	5.7377	6.5240	6.8368	6.5039	4.9391	5.2270	4.2139	2.3564		2.4298
H22	4.4719	4.7796	4.4733	3.7059	2.6426	2.0926	3.4516	4.0986	4.0887	3.4064	2.1592	1.0900	5.4194	5.7377	5.2933	4.3728	2.7456	5.0344	5.0483	4.2258	2.4298

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.705	C1	C2	H14	116.125
C1	C7	C6	123.285	C1	C7	C8	121.700
C2	C1	C7	126.927	C2	C1	H13	116.632
C2	C3	C4	125.928	C2	C3	H15	117.107
C3	C2	H14	116.893	C3	C4	C5	126.573
C3	C4	H16	116.228	C4	C3	H15	116.517
C4	C5	C6	123.612	C4	C5	H17	118.643
C5	C4	H16	117.199	C5	C6	C7	114.959
C5	C6	C12	121.700	C6	C5	H17	117.680
C6	C7	C8	114.959	C6	C12	C11	126.927
C6	C12	H22	116.435	C7	C1	H13	116.435
C7	C6	C12	123.285	C7	C8	C9	123.612
C7	C8	H18	117.680	C8	C9	C10	126.573
C8	C9	H19	117.199	C9	C8	H18	118.643
C9	C10	C11	125.928	C9	C10	H20	116.517
C10	C9	H19	116.228	C10	C11	C12	126.705
C10	C11	H21	116.893	C11	C10	H20	117.107
C11	C12	H22	116.632	C12	C11	H21	116.125

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)