CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-458.632399
Energy at 298.15K	-458.642153
HF Energy	-457.568465
Nuclear repulsion energy	611.916089

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3039	1.75
2	A	3173	3028	34.72
3	A	3158	3015	0.21
4	A	3148	3005	0.01
5	A	3142	2999	0.52
6	A	1666	1590	5.53
7	A	1616	1543	0.24
8	A	1572	1500	0.01
9	A	1505	1436	0.01
10	A	1461	1395	3.61
11	A	1430	1365	0.39
12	A	1318	1258	0.16
13	A	1290	1231	0.00
14	A	1197	1142	0.01
15	A	1044	996	0.56
16	A	976	931	0.44
17	A	966	922	0.02
18	A	935	893	0.46
19	A	923	881	3.59
20	A	887	847	9.25
21	A	841	803	0.05
22	A	788	753	1.25
23	A	727	694	62.10
24	A	673	642	1.04
25	A	562	537	0.06
26	A	446	425	2.39
27	A	383	365	6.16
28	A	343	328	1.09
29	A	274	262	1.54
30	A	132	126	0.93
31	A	81	77	0.27
32	B	3183	3038	66.02
33	B	3172	3028	30.14
34	B	3158	3014	6.93
35	B	3148	3005	1.08
36	B	3142	2999	13.81
37	B	1631	1557	0.10
38	B	1624	1550	15.16
39	B	1529	1459	0.76
40	B	1506	1437	2.08
41	B	1458	1392	2.25
42	B	1365	1303	0.35
43	B	1316	1256	0.08
44	B	1284	1226	1.34
45	B	1119	1068	1.06
46	B	1030	983	1.16
47	B	971	927	0.71
48	B	965	921	0.04
49	B	952	908	1.66
50	B	914	873	0.20
51	B	862	823	14.79
52	B	802	765	38.40
53	B	743	709	48.46
54	B	661	631	5.68
55	B	596	569	2.58
56	B	564	539	12.62
57	B	418	399	1.99
58	B	367	350	2.71
59	B	280	267	0.44
60	B	156	149	1.42

Unscaled Zero Point Vibrational Energy (zpe) 39378.0 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 37586.3 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 MP2/3-21G

A	B	C
0.06365	0.02526	0.02121

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

Geometric Data calculated at MP2/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.956	-0.288
C2	1.053	2.216	-0.855
C3	-0.087	2.894	-0.515
C4	-1.053	2.500	0.509
C5	-1.325	1.230	0.912
C6	-0.744	0.026	0.253
C7	0.744	-0.026	0.253
C8	1.325	-1.230	0.912
C9	1.053	-2.500	0.509
C10	0.087	-2.894	-0.515
C11	-1.053	-2.216	-0.855
C12	-1.520	-0.956	-0.288
H13	2.600	0.797	-0.292
H14	1.727	2.693	-1.566
H15	-0.251	3.868	-0.976
H16	-1.582	3.316	1.002
H17	-2.021	1.066	1.735
H18	2.021	-1.066	1.735
H19	1.582	-3.316	1.002
H20	0.251	-3.868	-0.976
H21	-1.727	-2.693	-1.566
H22	-2.600	-0.797	-0.292

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		1.4583	2.5275	3.1040	3.0995	2.5065	1.3633	2.5008	3.5773	4.1148	4.1232	3.5911	1.0920	2.1664	3.4766	4.1053	4.0795	2.9040	4.4628	5.0355	5.0490	4.4774
C2	1.4583		1.3686	2.5242	3.1218	3.0415	2.5195	3.8814	4.9091	5.2119	4.9066	4.1232	2.1738	1.0900	2.1076	3.4055	4.1803	4.2915	5.8589	6.1378	5.6862	4.7683
C3	2.5275	1.3686		1.4620	2.5180	3.0413	3.1316	4.5863	5.6074	5.7911	5.2119	4.1148	3.4157	2.1054	1.0897	2.1715	3.4852	5.0191	6.6069	6.7863	5.9174	4.4714
C4	3.1040	2.5242	1.4620		1.3600	2.5063	3.1100	4.4412	5.4247	5.6074	4.9091	3.5773	4.1089	3.4737	2.1727	1.0904	2.1203	4.8650	6.4036	6.6673	5.6328	3.7290
C5	3.0995	3.1218	2.5180	1.3600		1.4901	2.5083	3.6155	4.4412	4.5863	3.8814	2.5008	4.1284	4.1945	3.4174	2.1039	1.0905	4.1410	5.3965	5.6596	4.6569	2.6797
C6	2.5065	3.0415	3.0413	2.5063	1.4901		1.4889	2.5083	3.1100	3.1316	2.5195	1.3633	3.4749	4.0654	4.0639	3.4766	2.2159	3.3220	4.1399	4.2025	3.4157	2.1022
C7	1.3633	2.5195	3.1316	3.1100	2.5083	1.4889		1.4901	2.5063	3.0413	3.0415	2.5065	2.1022	3.4157	4.2025	4.1399	3.3220	2.2159	3.4766	4.0639	4.0654	3.4749
C8	2.5008	3.8814	4.5863	4.4412	3.6155	2.5083	1.4901		1.3600	2.5180	3.1218	3.0995	2.6797	4.6569	5.6596	5.3965	4.1410	1.0905	2.1039	3.4174	4.1945	4.1284
C9	3.5773	4.9091	5.6074	5.4247	4.4412	3.1100	2.5063	1.3600		1.4620	2.5242	3.1040	3.7290	5.6328	6.6673	6.4036	4.8650	2.1203	1.0904	2.1727	3.4737	4.1089
C10	4.1148	5.2119	5.7911	5.6074	4.5863	3.1316	3.0413	2.5180	1.4620		1.3686	2.5275	4.4714	5.9174	6.7863	6.6069	5.0191	3.4852	2.1715	1.0897	2.1054	3.4157
C11	4.1232	4.9066	5.2119	4.9091	3.8814	2.5195	3.0415	3.1218	2.5242	1.3686		1.4583	4.7683	5.6862	6.1378	5.8589	4.2915	4.1803	3.4055	2.1076	1.0900	2.1738
C12	3.5911	4.1232	4.1148	3.5773	2.5008	1.3633	2.5065	3.0995	3.1040	2.5275	1.4583		4.4774	5.0490	5.0355	4.4628	2.9040	4.0795	4.1053	3.4766	2.1664	1.0920
H13	1.0920	2.1738	3.4157	4.1089	4.1284	3.4749	2.1022	2.6797	3.7290	4.4714	4.7683	4.4774		2.4456	4.2457	5.0508	5.0535	2.8133	4.4299	5.2678	5.7033	5.4391
H14	2.1664	1.0900	2.1054	3.4737	4.1945	4.0654	3.4157	4.6569	5.6328	5.9174	5.6862	5.0490	2.4456		2.3744	4.2342	5.2525	5.0114	6.5362	6.7512	6.3988	5.7033
H15	3.4766	2.1076	1.0897	2.1727	3.4174	4.0639	4.2025	5.6596	6.6673	6.7863	6.1378	5.0355	4.2457	2.3744		2.4473	4.2817	6.0710	7.6731	7.7522	6.7512	5.2678
H16	4.1053	3.4055	2.1715	1.0904	2.1039	3.4766	4.1399	5.3965	6.4036	6.6069	5.8589	4.4628	5.0508	4.2342	2.4473		2.4063	5.7207	7.3480	7.6731	6.5362	4.4299
H17	4.0795	4.1803	3.4852	2.1203	1.0905	2.2159	3.3220	4.1410	4.8650	5.0191	4.2915	2.9040	5.0535	5.2525	4.2817	2.4063		4.5706	5.7207	6.0710	5.0114	2.8133
H18	2.9040	4.2915	5.0191	4.8650	4.1410	3.3220	2.2159	1.0905	2.1203	3.4852	4.1803	4.0795	2.8133	5.0114	6.0710	5.7207	4.5706		2.4063	4.2817	5.2525	5.0535
H19	4.4628	5.8589	6.6069	6.4036	5.3965	4.1399	3.4766	2.1039	1.0904	2.1715	3.4055	4.1053	4.4299	6.5362	7.6731	7.3480	5.7207	2.4063		2.4473	4.2342	5.0508
H20	5.0355	6.1378	6.7863	6.6673	5.6596	4.2025	4.0639	3.4174	2.1727	1.0897	2.1076	3.4766	5.2678	6.7512	7.7522	7.6731	6.0710	4.2817	2.4473		2.3744	4.2457
H21	5.0490	5.6862	5.9174	5.6328	4.6569	3.4157	4.0654	4.1945	3.4737	2.1054	1.0900	2.1664	5.7033	6.3988	6.7512	6.5362	5.0114	5.2525	4.2342	2.3744		2.4456
H22	4.4774	4.7683	4.4714	3.7290	2.6797	2.1022	3.4749	4.1284	4.1089	3.4157	2.1738	1.0920	5.4391	5.7033	5.2678	4.4299	2.8133	5.0535	5.0508	4.2457	2.4456

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.758	C1	C2	H14	115.697
C1	C7	C6	122.934	C1	C7	C8	122.360
C2	C1	C7	126.449	C2	C1	H13	116.196
C2	C3	C4	126.157	C2	C3	H15	117.592
C3	C2	H14	117.369	C3	C4	C5	126.275
C3	C4	H16	115.817	C4	C3	H15	115.974
C4	C5	C6	123.061	C4	C5	H17	119.420
C5	C4	H16	117.895	C5	C6	C7	114.699
C5	C6	C12	122.360	C6	C5	H17	117.497
C6	C7	C8	114.699	C6	C12	C11	126.449
C6	C12	H22	117.351	C7	C1	H13	117.351
C7	C6	C12	122.934	C7	C8	C9	123.061
C7	C8	H18	117.497	C8	C9	C10	126.275
C8	C9	H19	117.895	C9	C8	H18	119.420
C9	C10	C11	126.157	C9	C10	H20	115.974
C10	C9	H19	115.817	C10	C11	C12	126.758
C10	C11	H21	117.369	C11	C10	H20	117.592
C11	C12	H22	116.196	C12	C11	H21	115.697

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)