CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-72.307366
Energy at 298.15K	-72.316670
HF Energy	-71.356778
Nuclear repulsion energy	294.836146

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3059	4.96
2	A	3147	3041	69.09
3	A	3129	3024	2.38
4	A	3112	3007	1.00
5	A	3105	3000	0.22
6	A	1646	1591	7.04
7	A	1603	1549	0.84
8	A	1591	1537	0.03
9	A	1460	1411	0.02
10	A	1433	1385	0.17
11	A	1408	1360	2.27
12	A	1263	1220	0.00
13	A	1243	1201	0.03
14	A	1196	1156	0.34
15	A	1041	1006	1.44
16	A	944	912	0.38
17	A	902	872	0.10
18	A	883	853	5.56
19	A	875	845	0.64
20	A	855	826	16.72
21	A	804	777	9.10
22	A	757	732	0.05
23	A	713	689	111.75
24	A	646	624	0.97
25	A	527	509	0.02
26	A	405	392	5.14
27	A	377	364	7.51
28	A	335	324	0.72
29	A	279	269	2.68
30	A	126	122	1.77
31	A	73	71	0.07
32	B	3164	3058	162.97
33	B	3147	3041	99.02
34	B	3127	3022	28.37
35	B	3114	3009	4.90
36	B	3104	2999	7.59
37	B	1619	1564	21.24
38	B	1599	1545	7.58
39	B	1544	1492	2.46
40	B	1462	1412	2.04
41	B	1403	1356	2.99
42	B	1323	1278	1.38
43	B	1254	1212	0.85
44	B	1238	1196	1.70
45	B	1122	1084	1.04
46	B	1019	984	3.21
47	B	916	885	3.26
48	B	910	880	1.10
49	B	885	855	1.90
50	B	879	849	0.72
51	B	844	816	11.57
52	B	782	756	54.78
53	B	721	697	58.52
54	B	629	608	7.25
55	B	558	539	0.34
56	B	551	533	16.02
57	B	398	385	1.92
58	B	345	334	2.33
59	B	269	260	0.38
60	B	153	148	2.04

Unscaled Zero Point Vibrational Energy (zpe) 38559.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 37259.6 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/CEP-31G

A	B	C
0.06143	0.02373	0.01933

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.565	1.039	-0.255
C2	1.126	2.359	-0.777
C3	-0.068	3.040	-0.465
C4	-1.126	2.571	0.476
C5	-1.414	1.242	0.820
C6	-0.758	0.020	0.207
C7	0.758	-0.020	0.207
C8	1.414	-1.242	0.820
C9	1.126	-2.571	0.476
C10	0.068	-3.040	-0.465
C11	-1.126	-2.359	-0.777
C12	-1.565	-1.039	-0.255
H13	2.656	0.863	-0.243
H14	1.850	2.886	-1.424
H15	-0.200	4.052	-0.886
H16	-1.740	3.359	0.949
H17	-2.209	1.056	1.565
H18	2.209	-1.056	1.565
H19	1.740	-3.359	0.949
H20	0.200	-4.052	-0.886
H21	-1.850	-2.886	-1.424
H22	-2.656	-0.863	-0.243

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		1.4863	2.5917	3.1823	3.1737	2.5785	1.4094	2.5262	3.7095	4.3499	4.3663	3.7576	1.1050	2.2042	3.5490	4.2139	4.1904	2.8485	4.5632	5.3083	5.3324	4.6307
C2	1.4863		1.4094	2.5857	3.2014	3.1606	2.6006	3.9502	5.0873	5.5107	5.2286	4.3663	2.2055	1.1047	2.1531	3.4915	4.2785	4.2803	6.0047	6.4787	6.0652	4.9978
C3	2.5917	1.4094		1.4911	2.5872	3.1698	3.2395	4.7099	5.8135	6.0812	5.5107	4.3499	3.4942	2.1504	1.1043	2.2125	3.5552	5.1071	6.7982	7.1093	6.2614	4.6886
C4	3.1823	2.5857	1.4911		1.4030	2.5920	3.2148	4.5949	5.6144	5.8135	5.0873	3.7095	4.2121	3.5449	2.2146	1.1051	2.1577	5.0467	6.6037	6.8908	5.8233	3.8283
C5	3.1737	3.2014	2.5872	1.4030		1.5169	2.5853	3.7638	4.5949	4.7099	3.9502	2.5262	4.2238	4.2885	3.5043	2.1459	1.1054	4.3544	5.5796	5.7918	4.7186	2.6663
C6	2.5785	3.1606	3.1698	2.5920	1.5169		1.5159	2.5853	3.2148	3.2395	2.6006	1.4094	3.5455	4.2040	4.2147	3.5591	2.2416	3.4357	4.2667	4.3234	3.5063	2.1419
C7	1.4094	2.6006	3.2395	3.2148	2.5853	1.5159		1.5169	2.5920	3.1698	3.1606	2.5785	2.1419	3.5063	4.3234	4.2667	3.4357	2.2416	3.5591	4.2147	4.2040	3.5455
C8	2.5262	3.9502	4.7099	4.5949	3.7638	2.5853	1.5169		1.4030	2.5872	3.2014	3.1737	2.6663	4.7186	5.7918	5.5796	4.3544	1.1054	2.1459	3.5043	4.2885	4.2238
C9	3.7095	5.0873	5.8135	5.6144	4.5949	3.2148	2.5920	1.4030		1.4911	2.5857	3.1823	3.8283	5.8233	6.8908	6.6037	5.0467	2.1577	1.1051	2.2146	3.5449	4.2121
C10	4.3499	5.5107	6.0812	5.8135	4.7099	3.2395	3.1698	2.5872	1.4911		1.4094	2.5917	4.6886	6.2614	7.1093	6.7982	5.1071	3.5552	2.2125	1.1043	2.1504	3.4942
C11	4.3663	5.2286	5.5107	5.0873	3.9502	2.6006	3.1606	3.2014	2.5857	1.4094		1.4863	4.9978	6.0652	6.4787	6.0047	4.2803	4.2785	3.4915	2.1531	1.1047	2.2055
C12	3.7576	4.3663	4.3499	3.7095	2.5262	1.4094	2.5785	3.1737	3.1823	2.5917	1.4863		4.6307	5.3324	5.3083	4.5632	2.8485	4.1904	4.2139	3.5490	2.2042	1.1050
H13	1.1050	2.2055	3.4942	4.2121	4.2238	3.5455	2.1419	2.6663	3.8283	4.6886	4.9978	4.6307		2.4765	4.3291	5.1938	5.1943	2.6747	4.4825	5.5323	5.9798	5.5864
H14	2.2042	1.1047	2.1504	3.5449	4.2885	4.2040	3.5063	4.7186	5.8233	6.2614	6.0652	5.3324	2.4765		2.4195	4.3294	5.3628	4.9597	6.6814	7.1512	6.8556	5.9798
H15	3.5490	2.1531	1.1043	2.2146	3.5043	4.2147	4.3234	5.7918	6.8908	7.1093	6.4787	5.3083	4.3291	2.4195		2.4938	4.3612	6.1567	7.8776	8.1137	7.1512	5.5323
H16	4.2139	3.4915	2.2125	1.1051	2.1459	3.5591	4.2667	5.5796	6.6037	6.7982	6.0047	4.5632	5.1938	4.3294	2.4938		2.4299	5.9553	7.5658	7.8776	6.6814	4.4825
H17	4.1904	4.2785	3.5552	2.1577	1.1054	2.2416	3.4357	4.3544	5.0467	5.1071	4.2803	2.8485	5.1943	5.3628	4.3612	2.4299		4.8972	5.9553	6.1567	4.9597	2.6747
H18	2.8485	4.2803	5.1071	5.0467	4.3544	3.4357	2.2416	1.1054	2.1577	3.5552	4.2785	4.1904	2.6747	4.9597	6.1567	5.9553	4.8972		2.4299	4.3612	5.3628	5.1943
H19	4.5632	6.0047	6.7982	6.6037	5.5796	4.2667	3.5591	2.1459	1.1051	2.2125	3.4915	4.2139	4.4825	6.6814	7.8776	7.5658	5.9553	2.4299		2.4938	4.3294	5.1938
H20	5.3083	6.4787	7.1093	6.8908	5.7918	4.3234	4.2147	3.5043	2.2146	1.1043	2.1531	3.5490	5.5323	7.1512	8.1137	7.8776	6.1567	4.3612	2.4938		2.4195	4.3291
H21	5.3324	6.0652	6.2614	5.8233	4.7186	3.5063	4.2040	4.2885	3.5449	2.1504	1.1047	2.2042	5.9798	6.8556	7.1512	6.6814	4.9597	5.3628	4.3294	2.4195		2.4765
H22	4.6307	4.9978	4.6886	3.8283	2.6663	2.1419	3.5455	4.2238	4.2121	3.4942	2.2055	1.1050	5.5864	5.9798	5.5323	4.4825	2.6747	5.1943	5.1938	4.3291	2.4765

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.995	C1	C2	H14	115.796
C1	C7	C6	123.599	C1	C7	C8	119.332
C2	C1	C7	127.800	C2	C1	H13	115.882
C2	C3	C4	126.092	C2	C3	H15	117.349
C3	C2	H14	117.072	C3	C4	C5	126.728
C3	C4	H16	116.117	C4	C3	H15	116.347
C4	C5	C6	125.136	C4	C5	H17	118.198
C5	C4	H16	117.154	C5	C6	C7	116.961
C5	C6	C12	119.332	C6	C5	H17	116.612
C6	C7	C8	116.961	C6	C12	C11	127.800
C6	C12	H22	116.310	C7	C1	H13	116.310
C7	C6	C12	123.599	C7	C8	C9	125.136
C7	C8	H18	116.612	C8	C9	C10	126.728
C8	C9	H19	117.154	C9	C8	H18	118.198
C9	C10	C11	126.092	C9	C10	H20	116.347
C10	C9	H19	116.117	C10	C11	C12	126.995
C10	C11	H21	117.072	C11	C10	H20	117.349
C11	C12	H22	115.882	C12	C11	H21	115.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)