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	-461.038714
Energy at 298.15K	-461.048442
HF Energy	-459.972947
Nuclear repulsion energy	607.758051

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	3179	3041	3.64
2	A	3164	3027	48.15
3	A	3151	3015	0.57
4	A	3138	3003	0.69
5	A	3132	2996	0.71
6	A	1680	1608	5.32
7	A	1634	1563	0.58
8	A	1606	1537	0.01
9	A	1498	1433	0.06
10	A	1459	1396	1.50
11	A	1442	1380	1.29
12	A	1303	1247	0.02
13	A	1285	1229	0.10
14	A	1220	1167	0.06
15	A	1067	1020	0.77
16	A	970	928	1.08
17	A	940	900	0.04
18	A	928	888	0.42
19	A	921	881	2.79
20	A	872	834	9.88
21	A	839	803	0.31
22	A	784	750	0.85
23	A	726	695	63.31
24	A	671	642	1.22
25	A	557	533	0.18
26	A	440	421	2.77
27	A	383	367	6.05
28	A	347	332	0.87
29	A	288	275	1.26
30	A	132	126	0.86
31	A	80	77	0.12
32	B	3177	3040	105.77
33	B	3164	3027	57.54
34	B	3150	3014	8.23
35	B	3138	3003	3.24
36	B	3132	2996	23.23
37	B	1648	1577	10.39
38	B	1635	1565	9.66
39	B	1562	1495	1.41
40	B	1502	1437	0.88
41	B	1448	1386	2.16
42	B	1357	1298	0.56
43	B	1300	1244	0.32
44	B	1277	1222	1.58
45	B	1145	1095	1.06
46	B	1046	1001	1.52
47	B	949	908	0.65
48	B	946	905	1.78
49	B	930	890	0.36
50	B	927	887	0.18
51	B	855	818	14.96
52	B	798	764	37.58
53	B	755	722	30.30
54	B	667	638	14.21
55	B	591	566	8.08
56	B	575	550	6.92
57	B	417	399	1.69
58	B	363	347	1.91
59	B	283	271	0.23
60	B	157	150	1.85

Unscaled Zero Point Vibrational Energy (zpe) 39363.9 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 37663.4 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
0.06358	0.02481	0.02050

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	1.528	0.992	-0.274
C2	1.081	2.275	-0.808
C3	-0.076	2.949	-0.483
C4	-1.081	2.518	0.489
C5	-1.361	1.227	0.855
C6	-0.746	0.020	0.232
C7	0.746	-0.020	0.232
C8	1.361	-1.227	0.855
C9	1.081	-2.518	0.489
C10	0.076	-2.949	-0.483
C11	-1.081	-2.275	-0.808
C12	-1.528	-0.992	-0.274
H13	2.611	0.827	-0.270
H14	1.779	2.777	-1.484
H15	-0.222	3.941	-0.920
H16	-1.654	3.315	0.971
H17	-2.105	1.057	1.640
H18	2.105	-1.057	1.640
H19	1.654	-3.315	0.971
H20	0.222	-3.941	-0.920
H21	-1.779	-2.777	-1.484
H22	-2.611	-0.827	-0.270

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		1.4596	2.5385	3.1165	3.1108	2.5236	1.3760	2.4958	3.6193	4.2054	4.2148	3.6432	1.0961	2.1709	3.4886	4.1315	4.1068	2.8627	4.4853	5.1434	5.1579	4.5213
C2	1.4596		1.3775	2.5324	3.1349	3.0824	2.5423	3.8873	4.9649	5.3298	5.0375	4.2148	2.1744	1.0937	2.1173	3.4243	4.1986	4.2595	5.8942	6.2757	5.8445	4.8526
C3	2.5385	1.3775		1.4632	2.5314	3.0883	3.1629	4.6151	5.6715	5.9001	5.3298	4.2054	3.4304	2.1145	1.0932	2.1769	3.4939	5.0310	6.6593	6.9099	6.0572	4.5538
C4	3.1165	2.5324	1.4632		1.3702	2.5326	3.1372	4.4859	5.4795	5.6715	4.9649	3.6193	4.1308	3.4838	2.1788	1.0941	2.1234	4.9247	6.4600	6.7370	5.6930	3.7558
C5	3.1108	3.1349	2.5314	1.3702		1.4913	2.5266	3.6660	4.4859	4.6151	3.8873	2.4958	4.1481	4.2111	3.4367	2.1113	1.0948	4.2251	5.4535	5.6890	4.6563	2.6550
C6	2.5236	3.0824	3.0883	2.5326	1.4913		1.4916	2.5266	3.1372	3.1629	2.5423	1.3760	3.4888	4.1131	4.1195	3.4966	2.2147	3.3569	4.1747	4.2370	3.4407	2.1099
C7	1.3760	2.5423	3.1629	3.1372	2.5266	1.4916		1.4913	2.5326	3.0883	3.0824	2.5236	2.1099	3.4407	4.2370	4.1747	3.3569	2.2147	3.4966	4.1195	4.1131	3.4888
C8	2.4958	3.8873	4.6151	4.4859	3.6660	2.5266	1.4913		1.3702	2.5314	3.1349	3.1108	2.6550	4.6563	5.6890	5.4535	4.2251	1.0948	2.1113	3.4367	4.2111	4.1481
C9	3.6193	4.9649	5.6715	5.4795	4.4859	3.1372	2.5326	1.3702		1.4632	2.5324	3.1165	3.7558	5.6930	6.7370	6.4600	4.9247	2.1234	1.0941	2.1788	3.4838	4.1308
C10	4.2054	5.3298	5.9001	5.6715	4.6151	3.1629	3.0883	2.5314	1.4632		1.3775	2.5385	4.5538	6.0572	6.9099	6.6593	5.0310	3.4939	2.1769	1.0932	2.1145	3.4304
C11	4.2148	5.0375	5.3298	4.9649	3.8873	2.5423	3.0824	3.1349	2.5324	1.3775		1.4596	4.8526	5.8445	6.2757	5.8942	4.2595	4.1986	3.4243	2.1173	1.0937	2.1744
C12	3.6432	4.2148	4.2054	3.6193	2.4958	1.3760	2.5236	3.1108	3.1165	2.5385	1.4596		4.5213	5.1579	5.1434	4.4853	2.8627	4.1068	4.1315	3.4886	2.1709	1.0961
H13	1.0961	2.1744	3.4304	4.1308	4.1481	3.4888	2.1099	2.6550	3.7558	4.5538	4.8526	4.5213		2.4431	4.2591	5.0912	5.0936	2.7299	4.4289	5.3728	5.8086	5.4785
H14	2.1709	1.0937	2.1145	3.4838	4.2111	4.1131	3.4407	4.6563	5.6930	6.0572	5.8445	5.1579	2.4431		2.3820	4.2545	5.2731	4.9562	6.5692	6.9187	6.5957	5.8086
H15	3.4886	2.1173	1.0932	2.1788	3.4367	4.1195	4.2370	5.6890	6.7370	6.9099	6.2757	5.1434	4.2591	2.3820		2.4532	4.2916	6.0779	7.7290	7.8936	6.9187	5.3728
H16	4.1315	3.4243	2.1769	1.0941	2.1113	3.4966	4.1747	5.4535	6.4600	6.6593	5.8942	4.4853	5.0912	4.2545	2.4532		2.3982	5.8046	7.4096	7.7290	6.5692	4.4289
H17	4.1068	4.1986	3.4939	2.1234	1.0948	2.2147	3.3569	4.2251	4.9247	5.0310	4.2595	2.8627	5.0936	5.2731	4.2916	2.3982		4.7113	5.8046	6.0779	4.9562	2.7299
H18	2.8627	4.2595	5.0310	4.9247	4.2251	3.3569	2.2147	1.0948	2.1234	3.4939	4.1986	4.1068	2.7299	4.9562	6.0779	5.8046	4.7113		2.3982	4.2916	5.2731	5.0936
H19	4.4853	5.8942	6.6593	6.4600	5.4535	4.1747	3.4966	2.1113	1.0941	2.1769	3.4243	4.1315	4.4289	6.5692	7.7290	7.4096	5.8046	2.3982		2.4532	4.2545	5.0912
H20	5.1434	6.2757	6.9099	6.7370	5.6890	4.2370	4.1195	3.4367	2.1788	1.0932	2.1173	3.4886	5.3728	6.9187	7.8936	7.7290	6.0779	4.2916	2.4532		2.3820	4.2591
H21	5.1579	5.8445	6.0572	5.6930	4.6563	3.4407	4.1131	4.2111	3.4838	2.1145	1.0937	2.1709	5.8086	6.5957	6.9187	6.5692	4.9562	5.2731	4.2545	2.3820		2.4431
H22	4.5213	4.8526	4.5538	3.7558	2.6550	2.1099	3.4888	4.1481	4.1308	3.4304	2.1744	1.0961	5.4785	5.8086	5.3728	4.4289	2.7299	5.0936	5.0912	4.2591	2.4431

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.928	C1	C2	H14	115.731
C1	C7	C6	123.240	C1	C7	C8	120.964
C2	C1	C7	127.397	C2	C1	H13	115.865
C2	C3	C4	126.091	C2	C3	H15	117.491
C3	C2	H14	117.195	C3	C4	C5	126.582
C3	C4	H16	115.951	C4	C3	H15	116.180
C4	C5	C6	124.462	C4	C5	H17	118.527
C5	C4	H16	117.465	C5	C6	C7	115.778
C5	C6	C12	120.964	C6	C5	H17	116.992
C6	C7	C8	115.778	C6	C12	C11	127.397
C6	C12	H22	116.735	C7	C1	H13	116.735
C7	C6	C12	123.240	C7	C8	C9	124.462
C7	C8	H18	116.992	C8	C9	C10	126.582
C8	C9	H19	117.465	C9	C8	H18	118.527
C9	C10	C11	126.091	C9	C10	H20	116.180
C10	C9	H19	115.951	C10	C11	C12	126.928
C10	C11	H21	117.195	C11	C10	H20	117.491
C11	C12	H22	115.865	C12	C11	H21	115.731

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)