CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-461.283287
Energy at 298.15K	-461.293598
HF Energy	-460.150683
Nuclear repulsion energy	616.416626

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3333	3079	2.21
2	A	3321	3067	34.61
3	A	3310	3057	0.18
4	A	3297	3046	0.16
5	A	3293	3042	0.57
6	A	1862	1720	5.19
7	A	1807	1670	1.25
8	A	1785	1649	0.00
9	A	1579	1459	0.04
10	A	1537	1420	0.38
11	A	1509	1394	1.48
12	A	1351	1248	0.01
13	A	1334	1233	0.14
14	A	1292	1193	0.20
15	A	1116	1031	0.75
16	A	1074	992	0.69
17	A	1067	986	0.08
18	A	1015	938	0.16
19	A	979	904	17.43
20	A	947	874	1.71
21	A	889	821	2.51
22	A	837	773	1.03
23	A	776	717	60.34
24	A	706	652	1.76
25	A	599	553	0.04
26	A	460	425	4.39
27	A	411	380	5.84
28	A	369	341	0.49
29	A	302	279	0.86
30	A	140	129	0.99
31	A	81	75	0.01
32	B	3331	3077	86.53
33	B	3321	3068	49.96
34	B	3308	3056	8.71
35	B	3299	3047	1.49
36	B	3293	3042	19.74
37	B	1829	1689	10.37
38	B	1810	1672	15.24
39	B	1735	1602	6.19
40	B	1576	1456	1.33
41	B	1508	1393	1.13
42	B	1428	1319	0.44
43	B	1346	1243	1.11
44	B	1330	1229	0.90
45	B	1195	1104	0.47
46	B	1104	1020	0.89
47	B	1071	989	0.50
48	B	1066	985	0.05
49	B	1003	927	0.68
50	B	982	907	1.33
51	B	929	858	15.62
52	B	867	801	40.57
53	B	810	748	25.29
54	B	702	649	15.21
55	B	633	584	6.63
56	B	612	565	7.44
57	B	441	407	1.70
58	B	382	353	1.92
59	B	293	271	0.12
60	B	178	164	1.18

Unscaled Zero Point Vibrational Energy (zpe) 41879.4 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 38684.0 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 CID/6-31G*

A	B	C
0.06609	0.02544	0.02068

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

Geometric Data calculated at CID/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.995	-0.232
C2	1.082	2.283	-0.745
C3	-0.045	2.937	-0.445
C4	-1.082	2.480	0.463
C5	-1.375	1.217	0.773
C6	-0.739	0.016	0.195
C7	0.739	-0.016	0.195
C8	1.375	-1.217	0.773
C9	1.082	-2.480	0.463
C10	0.045	-2.937	-0.445
C11	-1.082	-2.283	-0.745
C12	-1.506	-0.995	-0.232
H13	2.576	0.839	-0.209
H14	1.795	2.784	-1.384
H15	-0.181	3.925	-0.859
H16	-1.681	3.256	0.919
H17	-2.172	1.038	1.480
H18	2.172	-1.038	1.480
H19	1.681	-3.256	0.919
H20	0.181	-3.925	-0.859
H21	-1.795	-2.784	-1.384
H22	-2.576	-0.839	-0.209

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		1.4502	2.4951	3.0644	3.0598	2.4863	1.3390	2.4334	3.5693	4.2001	4.2081	3.6099	1.0811	2.1473	3.4389	4.0735	4.0574	2.7398	4.4073	5.1334	5.1477	4.4748
C2	1.4502		1.3375	2.4867	3.0789	3.0564	2.5079	3.8270	4.9145	5.3312	5.0535	4.2081	2.1458	1.0799	2.0746	3.3686	4.1342	4.1435	5.8147	6.2744	5.8618	4.8389
C3	2.4951	1.3375		1.4522	2.4920	3.0701	3.1221	4.5566	5.6078	5.8755	5.3312	4.2001	3.3657	2.0712	1.0795	2.1529	3.4404	4.9419	6.5723	6.8786	6.0561	4.5518
C4	3.0644	2.4867	1.4522		1.3329	2.5024	3.1018	4.4507	5.4124	5.6078	4.9145	3.5693	4.0654	3.4322	2.1556	1.0803	2.0742	4.8991	6.3833	6.6613	5.6243	3.7013
C5	3.0598	3.0789	2.4920	1.3329		1.4770	2.5150	3.6733	4.4507	4.5566	3.8270	2.4334	4.0887	4.1416	3.3792	2.0664	1.0803	4.2624	5.4195	5.6151	4.5651	2.5757
C6	2.4863	3.0564	3.0701	2.5024	1.4770		1.4785	2.5150	3.1018	3.1221	2.5079	1.3390	3.4392	4.0712	4.0868	3.4506	2.1788	3.3519	4.1333	4.1821	3.3836	2.0658
C7	1.3390	2.5079	3.1221	3.1018	2.5150	1.4785		1.4770	2.5024	3.0701	3.0564	2.4863	2.0658	3.3836	4.1821	4.1333	3.3519	2.1788	3.4506	4.0868	4.0712	3.4392
C8	2.4334	3.8270	4.5566	4.4507	3.6733	2.5150	1.4770		1.3329	2.4920	3.0789	3.0598	2.5757	4.5651	5.6151	5.4195	4.2624	1.0803	2.0664	3.3792	4.1416	4.0887
C9	3.5693	4.9145	5.6078	5.4124	4.4507	3.1018	2.5024	1.3329		1.4522	2.4867	3.0644	3.7013	5.6243	6.6613	6.3833	4.8991	2.0742	1.0803	2.1556	3.4322	4.0654
C10	4.2001	5.3312	5.8755	5.6078	4.5566	3.1221	3.0701	2.4920	1.4522		1.3375	2.4951	4.5518	6.0561	6.8786	6.5723	4.9419	3.4404	2.1529	1.0795	2.0712	3.3657
C11	4.2081	5.0535	5.3312	4.9145	3.8270	2.5079	3.0564	3.0789	2.4867	1.3375		1.4502	4.8389	5.8618	6.2744	5.8147	4.1435	4.1342	3.3686	2.0746	1.0799	2.1458
C12	3.6099	4.2081	4.2001	3.5693	2.4334	1.3390	2.4863	3.0598	3.0644	2.4951	1.4502		4.4748	5.1477	5.1334	4.4073	2.7398	4.0574	4.0735	3.4389	2.1473	1.0811
H13	1.0811	2.1458	3.3657	4.0654	4.0887	3.4392	2.0658	2.5757	3.7013	4.5518	4.8389	4.4748		2.4029	4.1888	5.0230	5.0431	2.5570	4.3406	5.3713	5.7969	5.4177
H14	2.1473	1.0799	2.0712	3.4322	4.1416	4.0712	3.3836	4.5651	5.6243	6.0561	5.8618	5.1477	2.4029		2.3411	4.1954	5.1946	4.7907	6.4650	6.9202	6.6243	5.7969
H15	3.4389	2.0746	1.0795	2.1556	3.3792	4.0868	4.1821	5.6151	6.6613	6.8786	6.2744	5.1334	4.1888	2.3411		2.4197	4.2154	5.9696	7.6284	7.8584	6.9202	5.3713
H16	4.0735	3.3686	2.1529	1.0803	2.0664	3.4506	4.1333	5.4195	6.3833	6.5723	5.8147	4.4073	5.0230	4.1954	2.4197		2.3403	5.7960	7.3283	7.6284	6.4650	4.3406
H17	4.0574	4.1342	3.4404	2.0742	1.0803	2.1788	3.3519	4.2624	4.8991	4.9419	4.1435	2.7398	5.0431	5.1946	4.2154	2.3403		4.8143	5.7960	5.9696	4.7907	2.5570
H18	2.7398	4.1435	4.9419	4.8991	4.2624	3.3519	2.1788	1.0803	2.0742	3.4404	4.1342	4.0574	2.5570	4.7907	5.9696	5.7960	4.8143		2.3403	4.2154	5.1946	5.0431
H19	4.4073	5.8147	6.5723	6.3833	5.4195	4.1333	3.4506	2.0664	1.0803	2.1529	3.3686	4.0735	4.3406	6.4650	7.6284	7.3283	5.7960	2.3403		2.4197	4.1954	5.0230
H20	5.1334	6.2744	6.8786	6.6613	5.6151	4.1821	4.0868	3.3792	2.1556	1.0795	2.0746	3.4389	5.3713	6.9202	7.8584	7.6284	5.9696	4.2154	2.4197		2.3411	4.1888
H21	5.1477	5.8618	6.0561	5.6243	4.5651	3.3836	4.0712	4.1416	3.4322	2.0712	1.0799	2.1473	5.7969	6.6243	6.9202	6.4650	4.7907	5.1946	4.1954	2.3411		2.4029
H22	4.4748	4.8389	4.5518	3.7013	2.5757	2.0658	3.4392	4.0887	4.0654	3.3657	2.1458	1.0811	5.4177	5.7969	5.3713	4.3406	2.5570	5.0431	5.0230	4.1888	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	126.977	C1	C2	H14	115.359
C1	C7	C6	123.798	C1	C7	C8	119.487
C2	C1	C7	128.040	C2	C1	H13	115.146
C2	C3	C4	126.050	C2	C3	H15	117.868
C3	C2	H14	117.524	C3	C4	C5	126.901
C3	C4	H16	115.672	C4	C3	H15	115.960
C4	C5	C6	125.811	C4	C5	H17	118.149
C5	C4	H16	117.422	C5	C6	C7	116.632
C5	C6	C12	119.487	C6	C5	H17	115.997
C6	C7	C8	116.632	C6	C12	C11	128.040
C6	C12	H22	116.809	C7	C1	H13	116.809
C7	C6	C12	123.798	C7	C8	C9	125.811
C7	C8	H18	115.997	C8	C9	C10	126.901
C8	C9	H19	117.422	C9	C8	H18	118.149
C9	C10	C11	126.050	C9	C10	H20	115.960
C10	C9	H19	115.672	C10	C11	C12	126.977
C10	C11	H21	117.524	C11	C10	H20	117.868
C11	C12	H22	115.146	C12	C11	H21	115.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

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

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)