CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-461.287068
Energy at 298.15K	-461.297378
HF Energy	-460.150690
Nuclear repulsion energy	616.283720

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 CISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3331	3084	1.99
2	A	3319	3073	35.19
3	A	3308	3063	0.10
4	A	3296	3052	0.18
5	A	3292	3047	0.61
6	A	1861	1723	5.18
7	A	1806	1672	1.25
8	A	1784	1652	0.00
9	A	1579	1462	0.05
10	A	1537	1423	0.37
11	A	1508	1396	1.46
12	A	1350	1250	0.01
13	A	1334	1235	0.14
14	A	1291	1195	0.21
15	A	1115	1032	0.75
16	A	1074	994	0.68
17	A	1068	988	0.09
18	A	1015	939	0.15
19	A	979	906	17.39
20	A	946	876	1.79
21	A	889	823	2.55
22	A	837	775	1.05
23	A	776	719	60.34
24	A	706	653	1.76
25	A	599	555	0.03
26	A	460	426	4.41
27	A	411	381	5.83
28	A	369	342	0.49
29	A	302	280	0.85
30	A	139	129	0.99
31	A	81	75	0.01
32	B	3330	3083	87.72
33	B	3320	3074	50.05
34	B	3307	3061	9.62
35	B	3298	3053	1.28
36	B	3292	3047	20.02
37	B	1827	1692	10.42
38	B	1808	1674	15.35
39	B	1734	1605	6.37
40	B	1576	1459	1.33
41	B	1508	1396	1.11
42	B	1428	1322	0.43
43	B	1346	1246	1.14
44	B	1330	1231	0.89
45	B	1194	1105	0.46
46	B	1104	1022	0.88
47	B	1071	992	0.49
48	B	1067	988	0.06
49	B	1003	929	0.70
50	B	982	909	1.33
51	B	929	860	15.59
52	B	867	803	40.56
53	B	809	749	25.11
54	B	702	650	15.13
55	B	632	586	6.66
56	B	612	567	7.42
57	B	441	408	1.68
58	B	382	354	1.90
59	B	293	271	0.12
60	B	178	165	1.18

Unscaled Zero Point Vibrational Energy (zpe) 41863.5 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 38757.2 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 CISD/6-31G*

A	B	C
0.06608	0.02542	0.02066

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

Geometric Data calculated at CISD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.996	-0.232
C2	1.083	2.285	-0.744
C3	-0.045	2.939	-0.444
C4	-1.083	2.481	0.462
C5	-1.376	1.218	0.772
C6	-0.739	0.016	0.195
C7	0.739	-0.016	0.195
C8	1.376	-1.218	0.772
C9	1.083	-2.481	0.462
C10	0.045	-2.939	-0.444
C11	-1.083	-2.285	-0.744
C12	-1.506	-0.996	-0.232
H13	2.576	0.839	-0.208
H14	1.796	2.786	-1.382
H15	-0.180	3.927	-0.858
H16	-1.682	3.256	0.917
H17	-2.173	1.038	1.478
H18	2.173	-1.038	1.478
H19	1.682	-3.256	0.917
H20	0.180	-3.927	-0.858
H21	-1.796	-2.786	-1.382
H22	-2.576	-0.839	-0.208

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		1.4505	2.4956	3.0649	3.0601	2.4869	1.3393	2.4335	3.5702	4.2024	4.2105	3.6114	1.0812	2.1475	3.4394	4.0742	4.0578	2.7391	4.4077	5.1361	5.1507	4.4760
C2	1.4505		1.3377	2.4870	3.0794	3.0577	2.5086	3.8275	4.9159	5.3341	5.0570	4.2105	2.1460	1.0800	2.0749	3.3690	4.1347	4.1432	5.8156	6.2779	5.8660	4.8412
C3	2.4956	1.3377		1.4524	2.4926	3.0714	3.1231	4.5577	5.6095	5.8781	5.3341	4.2024	3.3663	2.0715	1.0795	2.1532	3.4408	4.9426	6.5738	6.8816	6.0596	4.5538
C4	3.0649	2.4870	1.4524		1.3332	2.5032	3.1027	4.4522	5.4141	5.6095	4.9159	3.5702	4.0661	3.4326	2.1559	1.0804	2.0743	4.9008	6.3851	6.6631	5.6257	3.7017
C5	3.0601	3.0794	2.4926	1.3332		1.4772	2.5156	3.6747	4.4522	4.5577	3.8275	2.4335	4.0892	4.1423	3.3800	2.0666	1.0803	4.2642	5.4212	5.6162	4.5653	2.5753
C6	2.4869	3.0577	3.0714	2.5032	1.4772		1.4787	2.5156	3.1027	3.1231	2.5086	1.3393	3.4397	4.0727	4.0884	3.4512	2.1789	3.3526	4.1343	4.1831	3.3843	2.0660
C7	1.3393	2.5086	3.1231	3.1027	2.5156	1.4787		1.4772	2.5032	3.0714	3.0577	2.4869	2.0660	3.3843	4.1831	4.1343	3.3526	2.1789	3.4512	4.0884	4.0727	3.4397
C8	2.4335	3.8275	4.5577	4.4522	3.6747	2.5156	1.4772		1.3332	2.4926	3.0794	3.0601	2.5753	4.5653	5.6162	5.4212	4.2642	1.0803	2.0666	3.3800	4.1423	4.0892
C9	3.5702	4.9159	5.6095	5.4141	4.4522	3.1027	2.5032	1.3332		1.4524	2.4870	3.0649	3.7017	5.6257	6.6631	6.3851	4.9008	2.0743	1.0804	2.1559	3.4326	4.0661
C10	4.2024	5.3341	5.8781	5.6095	4.5577	3.1231	3.0714	2.4926	1.4524		1.3377	2.4956	4.5538	6.0596	6.8816	6.5738	4.9426	3.4408	2.1532	1.0795	2.0715	3.3663
C11	4.2105	5.0570	5.3341	4.9159	3.8275	2.5086	3.0577	3.0794	2.4870	1.3377		1.4505	4.8412	5.8660	6.2779	5.8156	4.1432	4.1347	3.3690	2.0749	1.0800	2.1460
C12	3.6114	4.2105	4.2024	3.5702	2.4335	1.3393	2.4869	3.0601	3.0649	2.4956	1.4505		4.4760	5.1507	5.1361	4.4077	2.7391	4.0578	4.0742	3.4394	2.1475	1.0812
H13	1.0812	2.1460	3.3663	4.0661	4.0892	3.4397	2.0660	2.5753	3.7017	4.5538	4.8412	4.4760		2.4029	4.1894	5.0241	5.0438	2.5554	4.3404	5.3738	5.7998	5.4188
H14	2.1475	1.0800	2.0715	3.4326	4.1423	4.0727	3.3843	4.5653	5.6257	6.0596	5.8660	5.1507	2.4029		2.3414	4.1959	5.1953	4.7897	6.4657	6.9244	6.6297	5.7998
H15	3.4394	2.0749	1.0795	2.1559	3.3800	4.0884	4.1831	5.6162	6.6631	6.8816	6.2779	5.1361	4.1894	2.3414		2.4200	4.2159	5.9702	7.6299	7.8618	6.9244	5.3738
H16	4.0742	3.3690	2.1532	1.0804	2.0666	3.4512	4.1343	5.4212	6.3851	6.5738	5.8156	4.4077	5.0241	4.1959	2.4200		2.3402	5.7983	7.3303	7.6299	6.4657	4.3404
H17	4.0578	4.1347	3.4408	2.0743	1.0803	2.1789	3.3526	4.2642	4.9008	4.9426	4.1432	2.7391	5.0438	5.1953	4.2159	2.3402		4.8168	5.7983	5.9702	4.7897	2.5554
H18	2.7391	4.1432	4.9426	4.9008	4.2642	3.3526	2.1789	1.0803	2.0743	3.4408	4.1347	4.0578	2.5554	4.7897	5.9702	5.7983	4.8168		2.3402	4.2159	5.1953	5.0438
H19	4.4077	5.8156	6.5738	6.3851	5.4212	4.1343	3.4512	2.0666	1.0804	2.1532	3.3690	4.0742	4.3404	6.4657	7.6299	7.3303	5.7983	2.3402		2.4200	4.1959	5.0241
H20	5.1361	6.2779	6.8816	6.6631	5.6162	4.1831	4.0884	3.3800	2.1559	1.0795	2.0749	3.4394	5.3738	6.9244	7.8618	7.6299	5.9702	4.2159	2.4200		2.3414	4.1894
H21	5.1507	5.8660	6.0596	5.6257	4.5653	3.3843	4.0727	4.1423	3.4326	2.0715	1.0800	2.1475	5.7998	6.6297	6.9244	6.4657	4.7897	5.1953	4.1959	2.3414		2.4029
H22	4.4760	4.8412	4.5538	3.7017	2.5753	2.0660	3.4397	4.0892	4.0661	3.3663	2.1460	1.0812	5.4188	5.7998	5.3738	4.3404	2.5554	5.0438	5.0241	4.1894	2.4029

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.982	C1	C2	H14	115.355
C1	C7	C6	123.812	C1	C7	C8	119.458
C2	C1	C7	128.064	C2	C1	H13	115.138
C2	C3	C4	126.044	C2	C3	H15	117.868
C3	C2	H14	117.523	C3	C4	C5	126.914
C3	C4	H16	115.670	C4	C3	H15	115.965
C4	C5	C6	125.837	C4	C5	H17	118.137
C5	C4	H16	117.411	C5	C6	C7	116.646
C5	C6	C12	119.458	C6	C5	H17	115.984
C6	C7	C8	116.646	C6	C12	C11	128.064
C6	C12	H22	116.794	C7	C1	H13	116.794
C7	C6	C12	123.812	C7	C8	C9	125.837
C7	C8	H18	115.984	C8	C9	C10	126.914
C8	C9	H19	117.411	C9	C8	H18	118.137
C9	C10	C11	126.044	C9	C10	H20	115.965
C10	C9	H19	115.670	C10	C11	C12	126.982
C10	C11	H21	117.523	C11	C10	H20	117.868
C11	C12	H22	115.138	C12	C11	H21	115.355

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

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

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)