CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-463.377104
Energy at 298.15K	-463.387016
HF Energy	-463.377104
Nuclear repulsion energy	612.060301

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3066	2.41
2	A	3150	3047	15.39
3	A	3145	3043	0.41
4	A	3129	3027	0.02
5	A	3127	3025	0.35
6	A	1691	1636	1.91
7	A	1630	1577	3.74
8	A	1576	1525	1.76
9	A	1479	1431	0.02
10	A	1453	1406	0.02
11	A	1416	1370	1.03
12	A	1272	1231	0.02
13	A	1263	1222	0.03
14	A	1219	1180	0.35
15	A	1061	1027	1.09
16	A	1014	981	0.41
17	A	1005	973	0.16
18	A	966	935	0.35
19	A	911	882	13.40
20	A	899	870	0.87
21	A	829	802	4.11
22	A	788	762	0.46
23	A	731	707	73.43
24	A	653	632	2.67
25	A	585	566	0.08
26	A	431	417	6.43
27	A	389	376	5.18
28	A	362	350	1.09
29	A	299	289	2.18
30	A	128	123	1.16
31	A	71	69	0.01
32	B	3168	3065	56.36
33	B	3150	3048	48.86
34	B	3144	3042	3.39
35	B	3130	3029	2.08
36	B	3126	3024	17.65
37	B	1662	1608	10.20
38	B	1631	1578	91.00
39	B	1556	1506	27.95
40	B	1483	1435	3.87
41	B	1423	1377	4.93
42	B	1348	1304	2.26
43	B	1276	1234	12.04
44	B	1251	1211	0.75
45	B	1126	1089	2.49
46	B	1048	1014	2.44
47	B	1011	978	0.81
48	B	1004	972	2.95
49	B	943	912	5.40
50	B	927	897	1.24
51	B	886	857	13.16
52	B	820	793	51.30
53	B	753	729	12.36
54	B	666	644	9.54
55	B	598	579	14.57
56	B	589	570	9.88
57	B	428	414	1.14
58	B	361	349	1.23
59	B	286	277	0.57
60	B	161	156	2.96

Unscaled Zero Point Vibrational Energy (zpe) 39396.7 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 38116.3 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 B3LYP/aug-cc-pVTZ

A	B	C
0.06694	0.02485	0.01968

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	1.127	-0.093
C2	1.214	2.525	-0.305
C3	0.034	3.155	-0.177
C4	-1.214	2.526	0.199
C5	-1.514	1.220	0.305
C6	-0.740	-0.016	0.067
C7	0.740	0.016	0.067
C8	1.514	-1.220	0.305
C9	1.214	-2.526	0.199
C10	-0.034	-3.155	-0.177
C11	-1.214	-2.525	-0.305
C12	-1.515	-1.127	-0.093
H13	2.582	0.942	-0.079
H14	2.078	3.128	-0.557
H15	-0.000	4.226	-0.331
H16	-2.025	3.214	0.404
H17	-2.538	1.008	0.590
H18	2.538	-1.008	0.590
H19	2.025	-3.214	0.404
H20	0.000	-4.226	-0.331
H21	-2.078	-3.128	-0.557
H22	-2.582	-0.942	-0.079

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		1.4458	2.5118	3.0800	3.0566	2.5336	1.3639	2.3812	3.6770	4.5543	4.5641	3.7768	1.0836	2.1295	3.4572	4.1397	4.1119	2.4640	4.3996	5.5682	5.5886	4.5902
C2	1.4458		1.3427	2.4789	3.0847	3.2273	2.5801	3.8069	5.0761	5.8166	5.6034	4.5641	2.1055	1.0837	2.0892	3.3865	4.1447	3.8778	5.8398	6.8591	6.5465	5.1459
C3	2.5118	1.3427		1.4471	2.5242	3.2733	3.2257	4.6435	5.8135	6.3094	5.8166	4.5543	3.3763	2.0792	1.0826	2.1410	3.4372	4.9174	6.6980	7.3818	6.6389	4.8616
C4	3.0800	2.4789	1.4471		1.3438	2.5893	3.1829	4.6351	5.6044	5.8135	5.0761	3.6770	4.1227	3.4308	2.1547	1.0841	2.0522	5.1684	6.5940	6.8800	5.7690	3.7381
C5	3.0566	3.0847	2.5242	1.3438		1.4783	2.5665	3.8892	4.6351	4.6435	3.8069	2.3812	4.1239	4.1579	3.4248	2.0608	1.0838	4.6329	5.6748	5.6883	4.4686	2.4420
C6	2.5336	3.2273	3.2733	2.5893	1.4783		1.4805	2.5665	3.1829	3.2257	2.5801	1.3639	3.4610	4.2684	4.3245	3.4933	2.1342	3.4643	4.2412	4.2923	3.4440	2.0668
C7	1.3639	2.5801	3.2257	3.1829	2.5665	1.4805		1.4783	2.5893	3.2733	3.2273	2.5336	2.0668	3.4440	4.2923	4.2412	3.4643	2.1342	3.4933	4.3245	4.2684	3.4610
C8	2.3812	3.8069	4.6435	4.6351	3.8892	2.5665	1.4783		1.3438	2.5242	3.0847	3.0566	2.4420	4.4686	5.6883	5.6748	4.6329	1.0838	2.0608	3.4248	4.1579	4.1239
C9	3.6770	5.0761	5.8135	5.6044	4.6351	3.1829	2.5893	1.3438		1.4471	2.4789	3.0800	3.7381	5.7690	6.8800	6.5940	5.1684	2.0522	1.0841	2.1547	3.4308	4.1227
C10	4.5543	5.8166	6.3094	5.8135	4.6435	3.2257	3.2733	2.5242	1.4471		1.3427	2.5118	4.8616	6.6389	7.3818	6.6980	4.9174	3.4372	2.1410	1.0826	2.0792	3.3763
C11	4.5641	5.6034	5.8166	5.0761	3.8069	2.5801	3.2273	3.0847	2.4789	1.3427		1.4458	5.1459	6.5465	6.8591	5.8398	3.8778	4.1447	3.3865	2.0892	1.0837	2.1055
C12	3.7768	4.5641	4.5543	3.6770	2.3812	1.3639	2.5336	3.0566	3.0800	2.5118	1.4458		4.5902	5.5886	5.5682	4.3996	2.4640	4.1119	4.1397	3.4572	2.1295	1.0836
H13	1.0836	2.1055	3.3763	4.1227	4.1239	3.4610	2.0668	2.4420	3.7381	4.8616	5.1459	4.5902		2.2940	4.1855	5.1605	5.1643	2.0614	4.2207	5.7821	6.2058	5.4975
H14	2.1295	1.0837	2.0792	3.4308	4.1579	4.2684	3.4440	4.4686	5.7690	6.6389	6.5465	5.5886	2.2940		2.3615	4.2157	5.2078	4.3162	6.4146	7.6447	7.5106	6.2058
H15	3.4572	2.0892	1.0826	2.1547	3.4248	4.3245	4.2923	5.6883	6.8800	7.3818	6.8591	5.5682	4.1855	2.3615		2.3801	4.2005	5.8888	7.7456	8.4512	7.6447	5.7821
H16	4.1397	3.3865	2.1410	1.0841	2.0608	3.4933	4.2412	5.6748	6.5940	6.6980	5.8398	4.3996	5.1605	4.2157	2.3801		2.2729	6.2197	7.5984	7.7456	6.4146	4.2207
H17	4.1119	4.1447	3.4372	2.0522	1.0838	2.1342	3.4643	4.6329	5.1684	4.9174	3.8778	2.4640	5.1643	5.2078	4.2005	2.2729		5.4614	6.2197	5.8888	4.3162	2.0614
H18	2.4640	3.8778	4.9174	5.1684	4.6329	3.4643	2.1342	1.0838	2.0522	3.4372	4.1447	4.1119	2.0614	4.3162	5.8888	6.2197	5.4614		2.2729	4.2005	5.2078	5.1643
H19	4.3996	5.8398	6.6980	6.5940	5.6748	4.2412	3.4933	2.0608	1.0841	2.1410	3.3865	4.1397	4.2207	6.4146	7.7456	7.5984	6.2197	2.2729		2.3801	4.2157	5.1605
H20	5.5682	6.8591	7.3818	6.8800	5.6883	4.2923	4.3245	3.4248	2.1547	1.0826	2.0892	3.4572	5.7821	7.6447	8.4512	7.7456	5.8888	4.2005	2.3801		2.3615	4.1855
H21	5.5886	6.5465	6.6389	5.7690	4.4686	3.4440	4.2684	4.1579	3.4308	2.0792	1.0837	2.1295	6.2058	7.5106	7.6447	6.4146	4.3162	5.2078	4.2157	2.3615		2.2940
H22	4.5902	5.1459	4.8616	3.7381	2.4420	2.0668	3.4610	4.1239	4.1227	3.3763	2.1055	1.0836	5.4975	6.2058	5.7821	4.2207	2.0614	5.1643	5.1605	4.1855	2.2940

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.485	C1	C2	H14	113.912
C1	C7	C6	125.885	C1	C7	C8	113.755
C2	C1	C7	133.338	C2	C1	H13	111.902
C2	C3	C4	125.345	C2	C3	H15	118.560
C3	C2	H14	117.544	C3	C4	C5	129.462
C3	C4	H16	114.774	C4	C3	H15	116.061
C4	C5	C6	133.064	C4	C5	H17	115.003
C5	C4	H16	115.752	C5	C6	C7	120.321
C5	C6	C12	113.755	C6	C5	H17	111.892
C6	C7	C8	120.321	C6	C12	C11	133.338
C6	C12	H22	114.750	C7	C1	H13	114.750
C7	C6	C12	125.885	C7	C8	C9	133.064
C7	C8	H18	111.892	C8	C9	C10	129.462
C8	C9	H19	115.752	C9	C8	H18	115.003
C9	C10	C11	125.345	C9	C10	H20	116.061
C10	C9	H19	114.774	C10	C11	C12	128.485
C10	C11	H21	117.544	C11	C10	H20	118.560
C11	C12	H22	111.902	C12	C11	H21	113.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)