CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-461.809293
Energy at 298.15K	-461.819023
HF Energy	-460.182460
Nuclear repulsion energy	608.637788

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3072	2.52
2	A	3198	3060	28.88
3	A	3188	3050	1.17
4	A	3175	3038	0.04
5	A	3174	3036	0.79
6	A	1756	1680	4.17
7	A	1706	1633	0.61
8	A	1688	1615	0.04
9	A	1489	1425	0.04
10	A	1443	1381	0.32
11	A	1417	1356	1.00
12	A	1266	1212	0.02
13	A	1244	1190	0.09
14	A	1212	1160	0.07
15	A	1061	1015	0.84
16	A	991	948	0.39
17	A	984	942	0.09
18	A	961	920	0.19
19	A	908	868	10.63
20	A	893	855	0.04
21	A	831	795	1.89
22	A	778	745	0.02
23	A	720	689	50.86
24	A	674	645	1.17
25	A	550	526	0.16
26	A	429	411	3.70
27	A	383	366	5.39
28	A	345	330	0.55
29	A	278	266	1.00
30	A	129	124	0.89
31	A	76	72	0.02
32	B	3210	3071	67.67
33	B	3199	3060	43.90
34	B	3187	3049	5.77
35	B	3177	3039	6.18
36	B	3173	3035	10.94
37	B	1724	1649	6.44
38	B	1701	1628	4.33
39	B	1644	1573	1.14
40	B	1483	1418	0.67
41	B	1413	1352	0.69
42	B	1332	1274	0.69
43	B	1256	1202	1.09
44	B	1242	1189	0.51
45	B	1135	1086	0.59
46	B	1044	998	1.67
47	B	988	945	0.27
48	B	982	939	0.33
49	B	945	904	0.58
50	B	922	882	0.73
51	B	867	830	10.04
52	B	804	769	29.62
53	B	745	713	24.47
54	B	650	622	10.28
55	B	578	553	3.24
56	B	572	547	8.01
57	B	412	394	1.48
58	B	356	341	1.67
59	B	272	260	0.10
60	B	163	156	0.81

Unscaled Zero Point Vibrational Energy (zpe) 39667.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 37949.4 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 CCD/cc-pVDZ

A	B	C
0.06418	0.02486	0.02030

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.535	1.130	-0.089
C2	1.235	2.552	-0.302
C3	0.044	3.189	-0.174
C4	-1.228	2.556	0.195
C5	-1.535	1.237	0.300
C6	-0.749	-0.014	0.067
C7	0.749	0.014	0.067
C8	1.535	-1.237	0.300
C9	1.228	-2.556	0.195
C10	-0.044	-3.189	-0.174
C11	-1.235	-2.552	-0.302
C12	-1.535	-1.130	-0.089
H13	2.615	0.935	-0.069
H14	2.113	3.161	-0.554
H15	0.015	4.274	-0.331
H16	-2.052	3.254	0.397
H17	-2.577	1.024	0.576
H18	2.577	-1.024	0.576
H19	2.052	-3.254	0.397
H20	-0.015	-4.274	-0.331
H21	-2.113	-3.161	-0.554
H22	-2.615	-0.935	-0.069

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		1.4693	2.5437	3.1229	3.0968	2.5596	1.3733	2.3980	3.7090	4.5991	4.6125	3.8119	1.0979	2.1631	3.5012	4.1971	4.1667	2.4828	4.4407	5.6270	5.6514	4.6357
C2	1.4693		1.3565	2.5134	3.1254	3.2650	2.6102	3.8480	5.1320	5.8833	5.6707	4.6125	2.1389	1.0979	2.1109	3.4330	4.1998	3.9188	5.9048	6.9400	6.6272	5.2001
C3	2.5437	1.3565		1.4688	2.5557	3.3087	3.2610	4.6940	5.8771	6.3785	5.8833	4.5991	3.4209	2.1034	1.0970	2.1735	3.4816	4.9722	6.7726	7.4651	6.7176	4.9083
C4	3.1229	2.5134	1.4688		1.3584	2.6173	3.2231	4.6937	5.6713	5.8771	5.1320	3.7090	4.1800	3.4777	2.1854	1.0982	2.0761	5.2381	6.6749	6.9569	5.8336	3.7654
C5	3.0968	3.1254	2.5557	1.3584		1.4955	2.6016	3.9427	4.6937	4.6940	3.8480	2.3980	4.1780	4.2124	3.4681	2.0847	1.0983	4.7005	5.7483	5.7515	4.5174	2.4532
C6	2.5596	3.2650	3.3087	2.6173	1.4955		1.4991	2.6016	3.2231	3.2610	2.6102	1.3733	3.4987	4.3201	4.3741	3.5336	2.1624	3.5132	4.2957	4.3412	3.4858	2.0853
C7	1.3733	2.6102	3.2610	3.2231	2.6016	1.4991		1.4955	2.6173	3.3087	3.2650	2.5596	2.0853	3.4858	4.3412	4.2957	3.5132	2.1624	3.5336	4.3741	4.3201	3.4987
C8	2.3980	3.8480	4.6940	4.6937	3.9427	2.6016	1.4955		1.3584	2.5557	3.1254	3.0968	2.4532	4.5174	5.7515	5.7483	4.7005	1.0983	2.0847	3.4681	4.2124	4.1780
C9	3.7090	5.1320	5.8771	5.6713	4.6937	3.2231	2.6173	1.3584		1.4688	2.5134	3.1229	3.7654	5.8336	6.9569	6.6749	5.2381	2.0761	1.0982	2.1854	3.4777	4.1800
C10	4.5991	5.8833	6.3785	5.8771	4.6940	3.2610	3.3087	2.5557	1.4688		1.3565	2.5437	4.9083	6.7176	7.4651	6.7726	4.9722	3.4816	2.1735	1.0970	2.1034	3.4209
C11	4.6125	5.6707	5.8833	5.1320	3.8480	2.6102	3.2650	3.1254	2.5134	1.3565		1.4693	5.2001	6.6272	6.9400	5.9048	3.9188	4.1998	3.4330	2.1109	1.0979	2.1389
C12	3.8119	4.6125	4.5991	3.7090	2.3980	1.3733	2.5596	3.0968	3.1229	2.5437	1.4693		4.6357	5.6514	5.6270	4.4407	2.4828	4.1667	4.1971	3.5012	2.1631	1.0979
H13	1.0979	2.1389	3.4209	4.1800	4.1780	3.4987	2.0853	2.4532	3.7654	4.9083	5.2001	4.6357		2.3337	4.2406	5.2325	5.2329	2.0624	4.2522	5.8414	6.2749	5.5550
H14	2.1631	1.0979	2.1034	3.4777	4.2124	4.3201	3.4858	4.5174	5.8336	6.7176	6.6272	5.6514	2.3337		2.3854	4.2730	5.2765	4.3599	6.4859	7.7374	7.6051	6.2749
H15	3.5012	2.1109	1.0970	2.1854	3.4681	4.3741	4.3412	5.7515	6.9569	7.4651	6.9400	5.6270	4.2406	2.3854		2.4169	4.2550	5.9544	7.8329	8.5486	7.7374	5.8414
H16	4.1971	3.4330	2.1735	1.0982	2.0847	3.5336	4.2957	5.7483	6.6749	6.7726	5.9048	4.4407	5.2325	4.2730	2.4169		2.2982	6.3052	7.6938	7.8329	6.4859	4.2522
H17	4.1667	4.1998	3.4816	2.0761	1.0983	2.1624	3.5132	4.7005	5.2381	4.9722	3.9188	2.4828	5.2329	5.2765	4.2550	2.2982		5.5455	6.3052	5.9544	4.3599	2.0624
H18	2.4828	3.9188	4.9722	5.2381	4.7005	3.5132	2.1624	1.0983	2.0761	3.4816	4.1998	4.1667	2.0624	4.3599	5.9544	6.3052	5.5455		2.2982	4.2550	5.2765	5.2329
H19	4.4407	5.9048	6.7726	6.6749	5.7483	4.2957	3.5336	2.0847	1.0982	2.1735	3.4330	4.1971	4.2522	6.4859	7.8329	7.6938	6.3052	2.2982		2.4169	4.2730	5.2325
H20	5.6270	6.9400	7.4651	6.9569	5.7515	4.3412	4.3741	3.4681	2.1854	1.0970	2.1109	3.5012	5.8414	7.7374	8.5486	7.8329	5.9544	4.2550	2.4169		2.3854	4.2406
H21	5.6514	6.6272	6.7176	5.8336	4.5174	3.4858	4.3201	4.2124	3.4777	2.1034	1.0979	2.1631	6.2749	7.6051	7.7374	6.4859	4.3599	5.2765	4.2730	2.3854		2.3337
H22	4.6357	5.2001	4.9083	3.7654	2.4532	2.0853	3.4987	4.1780	4.1800	3.4209	2.1389	1.0979	5.5550	6.2749	5.8414	4.2522	2.0624	5.2329	5.2325	4.2406	2.3337

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.323	C1	C2	H14	114.045
C1	C7	C6	125.972	C1	C7	C8	113.352
C2	C1	C7	133.318	C2	C1	H13	112.038
C2	C3	C4	125.595	C2	C3	H15	118.335
C3	C2	H14	117.577	C3	C4	C5	129.325
C3	C4	H16	114.943	C4	C3	H15	116.050
C4	C5	C6	132.961	C4	C5	H17	114.946
C5	C4	H16	115.721	C5	C6	C7	120.638
C5	C6	C12	113.352	C6	C5	H17	112.050
C6	C7	C8	120.638	C6	C12	C11	133.318
C6	C12	H22	114.636	C7	C1	H13	114.636
C7	C6	C12	125.972	C7	C8	C9	132.961
C7	C8	H18	112.050	C8	C9	C10	129.325
C8	C9	H19	115.721	C9	C8	H18	114.946
C9	C10	C11	125.595	C9	C10	H20	116.050
C10	C9	H19	114.943	C10	C11	C12	128.323
C10	C11	H21	117.577	C11	C10	H20	118.335
C11	C12	H22	112.038	C12	C11	H21	114.045

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)