CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-461.748236
Energy at 298.15K	-461.757801
HF Energy	-460.177124
Nuclear repulsion energy	610.071215

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3064	4.16
2	A	3201	3049	21.38
3	A	3194	3042	1.53
4	A	3178	3027	0.11
5	A	3177	3026	0.89
6	A	1681	1601	4.17
7	A	1640	1562	1.22
8	A	1601	1525	0.04
9	A	1475	1405	0.07
10	A	1426	1358	0.33
11	A	1402	1336	1.71
12	A	1255	1195	0.05
13	A	1229	1171	0.08
14	A	1197	1140	0.10
15	A	1072	1021	0.90
16	A	977	931	1.13
17	A	961	915	0.00
18	A	947	902	0.00
19	A	893	850	3.81
20	A	874	832	3.40
21	A	820	782	2.60
22	A	768	731	0.26
23	A	713	679	53.13
24	A	678	645	1.49
25	A	552	525	0.00
26	A	422	402	3.04
27	A	373	356	4.62
28	A	340	324	0.54
29	A	273	260	1.63
30	A	128	122	0.96
31	A	72	68	0.04
32	B	3217	3064	58.45
33	B	3202	3049	36.84
34	B	3193	3042	2.28
35	B	3179	3028	11.41
36	B	3176	3026	5.80
37	B	1653	1574	23.56
38	B	1632	1554	13.04
39	B	1557	1483	2.44
40	B	1476	1406	1.22
41	B	1394	1327	3.64
42	B	1302	1240	1.40
43	B	1244	1185	1.93
44	B	1226	1167	2.28
45	B	1146	1092	1.80
46	B	1038	989	2.34
47	B	961	915	0.54
48	B	956	911	1.74
49	B	948	903	0.18
50	B	906	862	1.19
51	B	854	813	9.57
52	B	796	758	45.24
53	B	720	686	28.83
54	B	638	608	4.58
55	B	575	548	0.24
56	B	552	526	17.39
57	B	404	385	1.30
58	B	352	335	1.46
59	B	279	266	0.44
60	B	144	137	2.54

Unscaled Zero Point Vibrational Energy (zpe) 39226.7 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 37363.5 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/cc-pVDZ

A	B	C
0.06451	0.02498	0.02051

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.523	1.013	-0.265
C2	1.086	2.289	-0.780
C3	-0.080	2.951	-0.467
C4	-1.086	2.499	0.473
C5	-1.354	1.205	0.833
C6	-0.738	0.015	0.207
C7	0.738	-0.015	0.207
C8	1.354	-1.205	0.833
C9	1.086	-2.499	0.473
C10	0.080	-2.951	-0.467
C11	-1.086	-2.289	-0.780
C12	-1.523	-1.013	-0.265
H13	2.607	0.832	-0.266
H14	1.806	2.826	-1.412
H15	-0.206	3.962	-0.872
H16	-1.695	3.282	0.944
H17	-2.119	1.031	1.602
H18	2.119	-1.031	1.602
H19	1.695	-3.282	0.944
H20	0.206	-3.962	-0.872
H21	-1.806	-2.826	-1.412
H22	-2.607	-0.832	-0.266

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		1.4447	2.5229	3.0917	3.0852	2.5160	1.3762	2.4804	3.6145	4.2227	4.2398	3.6576	1.0990	2.1646	3.4724	4.1190	4.0924	2.8313	4.4645	5.1816	5.2088	4.5229
C2	1.4447		1.3764	2.5164	3.1196	3.0782	2.5311	3.8586	4.9495	5.3451	5.0679	4.2398	2.1686	1.0976	2.1156	3.4196	4.1872	4.2153	5.8637	6.3137	5.9101	4.8625
C3	2.5229	1.3764		1.4490	2.5216	3.0830	3.1493	4.5845	5.6513	5.9035	5.3451	4.2227	3.4275	2.1127	1.0968	2.1701	3.4821	4.9966	6.6320	6.9305	6.1028	4.5534
C4	3.0917	2.5164	1.4490		1.3689	2.5220	3.1173	4.4503	5.4490	5.6513	4.9495	3.6145	4.1185	3.4672	2.1733	1.0983	2.1207	4.8993	6.4321	6.7245	5.6943	3.7351
C5	3.0852	3.1196	2.5216	1.3689		1.4792	2.5019	3.6260	4.4503	4.5845	3.8586	2.4804	4.1275	4.2011	3.4382	2.1071	1.0989	4.2017	5.4266	5.6607	4.6364	2.6317
C6	2.5160	3.0782	3.0830	2.5220	1.4792		1.4768	2.5019	3.1173	3.1493	2.5311	1.3762	3.4756	4.1224	4.1261	3.4829	2.2102	3.3472	4.1635	4.2276	3.4398	2.1053
C7	1.3762	2.5311	3.1493	3.1173	2.5019	1.4768		1.4792	2.5220	3.0830	3.0782	2.5160	2.1053	3.4398	4.2276	4.1635	3.3472	2.2102	3.4829	4.1261	4.1224	3.4756
C8	2.4804	3.8586	4.5845	4.4503	3.6260	2.5019	1.4792		1.3689	2.5216	3.1196	3.0852	2.6317	4.6364	5.6607	5.4266	4.2017	1.0989	2.1071	3.4382	4.2011	4.1275
C9	3.6145	4.9495	5.6513	5.4490	4.4503	3.1173	2.5220	1.3689		1.4490	2.5164	3.0917	3.7351	5.6943	6.7245	6.4321	4.8993	2.1207	1.0983	2.1733	3.4672	4.1185
C10	4.2227	5.3451	5.9035	5.6513	4.5845	3.1493	3.0830	2.5216	1.4490		1.3764	2.5229	4.5534	6.1028	6.9305	6.6320	4.9966	3.4821	2.1701	1.0968	2.1127	3.4275
C11	4.2398	5.0679	5.3451	4.9495	3.8586	2.5311	3.0782	3.1196	2.5164	1.3764		1.4447	4.8625	5.9101	6.3137	5.8637	4.2153	4.1872	3.4196	2.1156	1.0976	2.1686
C12	3.6576	4.2398	4.2227	3.6145	2.4804	1.3762	2.5160	3.0852	3.0917	2.5229	1.4447		4.5229	5.2088	5.1816	4.4645	2.8313	4.0924	4.1190	3.4724	2.1646	1.0990
H13	1.0990	2.1686	3.4275	4.1185	4.1275	3.4756	2.1053	2.6317	3.7351	4.5534	4.8625	4.5229		2.4359	4.2520	5.0965	5.0854	2.6828	4.3835	5.3954	5.8449	5.4726
H14	2.1646	1.0976	2.1127	3.4672	4.2011	4.1224	3.4398	4.6364	5.6943	6.1028	5.9101	5.2088	2.4359		2.3727	4.2442	5.2641	4.9052	6.5474	6.9949	6.7074	5.8449
H15	3.4724	2.1156	1.0968	2.1733	3.4382	4.1261	4.2276	5.6607	6.7245	6.9305	6.3137	5.1816	4.2520	2.3727		2.4446	4.2862	6.0378	7.7062	7.9348	6.9949	5.3954
H16	4.1190	3.4196	2.1701	1.0983	2.1071	3.4829	4.1635	5.4266	6.4321	6.6320	5.8637	4.4645	5.0965	4.2442	2.4446		2.3833	5.7947	7.3876	7.7062	6.5474	4.3835
H17	4.0924	4.1872	3.4821	2.1207	1.0989	2.2102	3.3472	4.2017	4.8993	4.9966	4.2153	2.8313	5.0854	5.2641	4.2862	2.3833		4.7123	5.7947	6.0378	4.9052	2.6828
H18	2.8313	4.2153	4.9966	4.8993	4.2017	3.3472	2.2102	1.0989	2.1207	3.4821	4.1872	4.0924	2.6828	4.9052	6.0378	5.7947	4.7123		2.3833	4.2862	5.2641	5.0854
H19	4.4645	5.8637	6.6320	6.4321	5.4266	4.1635	3.4829	2.1071	1.0983	2.1701	3.4196	4.1190	4.3835	6.5474	7.7062	7.3876	5.7947	2.3833		2.4446	4.2442	5.0965
H20	5.1816	6.3137	6.9305	6.7245	5.6607	4.2276	4.1261	3.4382	2.1733	1.0968	2.1156	3.4724	5.3954	6.9949	7.9348	7.7062	6.0378	4.2862	2.4446		2.3727	4.2520
H21	5.2088	5.9101	6.1028	5.6943	4.6364	3.4398	4.1224	4.2011	3.4672	2.1127	1.0976	2.1646	5.8449	6.7074	6.9949	6.5474	4.9052	5.2641	4.2442	2.3727		2.4359
H22	4.5229	4.8625	4.5534	3.7351	2.6317	2.1053	3.4756	4.1275	4.1185	3.4275	2.1686	1.0990	5.4726	5.8449	5.3954	4.3835	2.6828	5.0854	5.0965	4.2520	2.4359

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.815	C1	C2	H14	116.066
C1	C7	C6	123.695	C1	C7	C8	120.561
C2	C1	C7	127.580	C2	C1	H13	116.316
C2	C3	C4	125.884	C2	C3	H15	117.162
C3	C2	H14	116.839	C3	C4	C5	126.952
C3	C4	H16	116.162	C4	C3	H15	116.549
C4	C5	C6	124.576	C4	C5	H17	118.075
C5	C4	H16	116.886	C5	C6	C7	115.641
C5	C6	C12	120.561	C6	C5	H17	117.265
C6	C7	C8	115.641	C6	C12	C11	127.580
C6	C12	H22	116.093	C7	C1	H13	116.093
C7	C6	C12	123.695	C7	C8	C9	124.576
C7	C8	H18	117.265	C8	C9	C10	126.952
C8	C9	H19	116.886	C9	C8	H18	118.075
C9	C10	C11	125.884	C9	C10	H20	116.549
C10	C9	H19	116.162	C10	C11	C12	126.815
C10	C11	H21	116.839	C11	C10	H20	117.162
C11	C12	H22	116.316	C12	C11	H21	116.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)