CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-73.128601
Energy at 298.15K	-73.137769
HF Energy	-71.590956
Nuclear repulsion energy	302.899676

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3046	6.98
2	A	3183	3032	33.29
3	A	3175	3025	2.17
4	A	3162	3012	0.04
5	A	3160	3011	1.24
6	A	1665	1586	5.47
7	A	1618	1541	0.76
8	A	1574	1499	0.05
9	A	1475	1405	0.04
10	A	1427	1359	0.88
11	A	1404	1338	2.43
12	A	1261	1201	0.01
13	A	1233	1175	0.01
14	A	1195	1139	0.26
15	A	1063	1013	1.37
16	A	960	914	1.48
17	A	909	866	0.42
18	A	881	839	2.72
19	A	861	820	0.92
20	A	823	784	3.84
21	A	801	763	3.74
22	A	750	715	4.74
23	A	710	677	73.69
24	A	674	642	0.32
25	A	478	456	0.01
26	A	418	399	2.20
27	A	364	347	5.56
28	A	330	314	0.86
29	A	260	248	1.99
30	A	127	121	1.21
31	A	74	71	0.17
32	B	3196	3045	80.62
33	B	3183	3032	48.46
34	B	3175	3025	3.67
35	B	3162	3013	14.23
36	B	3160	3011	5.38
37	B	1631	1554	19.14
38	B	1614	1538	7.02
39	B	1531	1458	1.95
40	B	1478	1408	1.20
41	B	1398	1332	3.22
42	B	1305	1243	0.76
43	B	1252	1193	0.57
44	B	1226	1168	2.42
45	B	1140	1086	1.52
46	B	1028	979	2.14
47	B	939	895	0.91
48	B	912	869	0.72
49	B	885	843	3.95
50	B	851	811	5.68
51	B	818	780	6.74
52	B	772	735	53.56
53	B	714	680	65.12
54	B	625	595	3.59
55	B	537	512	13.09
56	B	498	475	2.98
57	B	389	370	2.56
58	B	343	327	2.45
59	B	275	262	0.72
60	B	137	130	2.05

Unscaled Zero Point Vibrational Energy (zpe) 38689.9 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 36863.7 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-121G*

A	B	C
0.06387	0.02523	0.02114

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.973	-0.287
C2	1.056	2.227	-0.846
C3	-0.098	2.902	-0.509
C4	-1.056	2.497	0.507
C5	-1.320	1.214	0.906
C6	-0.738	0.026	0.240
C7	0.738	-0.026	0.240
C8	1.320	-1.214	0.906
C9	1.056	-2.497	0.507
C10	0.098	-2.902	-0.509
C11	-1.056	-2.227	-0.846
C12	-1.521	-0.973	-0.287
H13	2.600	0.800	-0.297
H14	1.736	2.726	-1.538
H15	-0.248	3.884	-0.957
H16	-1.612	3.299	0.996
H17	-2.024	1.051	1.725
H18	2.024	-1.051	1.725
H19	1.612	-3.299	0.996
H20	0.248	-3.884	-0.957
H21	-1.736	-2.726	-1.538
H22	-2.600	-0.800	-0.297

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		1.4500	2.5279	3.0979	3.0912	2.5059	1.3739	2.4990	3.5897	4.1338	4.1471	3.6116	1.0924	2.1650	3.4718	4.1080	4.0772	2.8971	4.4613	5.0657	5.0851	4.4864
C2	1.4500		1.3785	2.5233	3.1217	3.0407	2.5211	3.8706	4.9142	5.2287	4.9301	4.1471	2.1729	1.0908	2.1113	3.4150	4.1814	4.2767	5.8517	6.1655	5.7281	4.7784
C3	2.5279	1.3785		1.4542	2.5190	3.0401	3.1350	4.5771	5.6133	5.8067	5.2287	4.1338	3.4262	2.1100	1.0903	2.1714	3.4824	5.0111	6.6059	6.8093	5.9512	4.4731
C4	3.0979	2.5233	1.4542		1.3694	2.5060	3.1073	4.4247	5.4224	5.6133	4.9142	3.5897	4.1103	3.4687	2.1731	1.0915	2.1242	4.8537	6.3997	6.6754	5.6504	3.7281
C5	3.0912	3.1217	2.5190	1.3694		1.4815	2.4935	3.5871	4.4247	4.5771	3.8706	2.4990	4.1215	4.1954	3.4281	2.1076	1.0921	4.1213	5.3830	5.6497	4.6554	2.6721
C6	2.5059	3.0407	3.0401	2.5060	1.4815		1.4771	2.4935	3.1073	3.1350	2.5211	1.3739	3.4684	4.0712	4.0694	3.4715	2.2158	3.3158	4.1414	4.2060	3.4250	2.1062
C7	1.3739	2.5211	3.1350	3.1073	2.4935	1.4771		1.4815	2.5060	3.0401	3.0407	2.5059	2.1062	3.4250	4.2060	4.1414	3.3158	2.2158	3.4715	4.0694	4.0712	3.4684
C8	2.4990	3.8706	4.5771	4.4247	3.5871	2.4935	1.4815		1.3694	2.5190	3.1217	3.0912	2.6721	4.6554	5.6497	5.3830	4.1213	1.0921	2.1076	3.4281	4.1954	4.1215
C9	3.5897	4.9142	5.6133	5.4224	4.4247	3.1073	2.5060	1.3694		1.4542	2.5233	3.0979	3.7281	5.6504	6.6754	6.3997	4.8537	2.1242	1.0915	2.1731	3.4687	4.1103
C10	4.1338	5.2287	5.8067	5.6133	4.5771	3.1350	3.0401	2.5190	1.4542		1.3785	2.5279	4.4731	5.9512	6.8093	6.6059	5.0111	3.4824	2.1714	1.0903	2.1100	3.4262
C11	4.1471	4.9301	5.2287	4.9142	3.8706	2.5211	3.0407	3.1217	2.5233	1.3785		1.4500	4.7784	5.7281	6.1655	5.8517	4.2767	4.1814	3.4150	2.1113	1.0908	2.1729
C12	3.6116	4.1471	4.1338	3.5897	2.4990	1.3739	2.5059	3.0912	3.0979	2.5279	1.4500		4.4864	5.0851	5.0657	4.4613	2.8971	4.0772	4.1080	3.4718	2.1650	1.0924
H13	1.0924	2.1729	3.4262	4.1103	4.1215	3.4684	2.1062	2.6721	3.7281	4.4731	4.7784	4.4864		2.4493	4.2492	5.0655	5.0531	2.8005	4.4101	5.2828	5.7247	5.4404
H14	2.1650	1.0908	2.1100	3.4687	4.1954	4.0712	3.4250	4.6554	5.6504	5.9512	5.7281	5.0851	2.4493		2.3688	4.2377	5.2530	4.9997	6.5378	6.8005	6.4636	5.7247
H15	3.4718	2.1113	1.0903	2.1731	3.4281	4.0694	4.2060	5.6497	6.6754	6.8093	6.1655	5.0657	4.2492	2.3688		2.4531	4.2870	6.0585	7.6728	7.7837	6.8005	5.2828
H16	4.1080	3.4150	2.1714	1.0915	2.1076	3.4715	4.1414	5.3830	6.3997	6.6059	5.8517	4.4613	5.0655	4.2377	2.4531		2.3996	5.7165	7.3443	7.6728	6.5378	4.4101
H17	4.0772	4.1814	3.4824	2.1242	1.0921	2.2158	3.3158	4.1213	4.8537	5.0111	4.2767	2.8971	5.0531	5.2530	4.2870	2.3996		4.5615	5.7165	6.0585	4.9997	2.8005
H18	2.8971	4.2767	5.0111	4.8537	4.1213	3.3158	2.2158	1.0921	2.1242	3.4824	4.1814	4.0772	2.8005	4.9997	6.0585	5.7165	4.5615		2.3996	4.2870	5.2530	5.0531
H19	4.4613	5.8517	6.6059	6.3997	5.3830	4.1414	3.4715	2.1076	1.0915	2.1714	3.4150	4.1080	4.4101	6.5378	7.6728	7.3443	5.7165	2.3996		2.4531	4.2377	5.0655
H20	5.0657	6.1655	6.8093	6.6754	5.6497	4.2060	4.0694	3.4281	2.1731	1.0903	2.1113	3.4718	5.2828	6.8005	7.7837	7.6728	6.0585	4.2870	2.4531		2.3688	4.2492
H21	5.0851	5.7281	5.9512	5.6504	4.6554	3.4250	4.0712	4.1954	3.4687	2.1100	1.0908	2.1650	5.7247	6.4636	6.8005	6.5378	4.9997	5.2530	4.2377	2.3688		2.4493
H22	4.4864	4.7784	4.4731	3.7281	2.6721	2.1062	3.4684	4.1215	4.1103	3.4262	2.1729	1.0924	5.4404	5.7247	5.2828	4.4101	2.8005	5.0531	5.0655	4.2492	2.4493

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.676	C1	C2	H14	116.160
C1	C7	C6	122.984	C1	C7	C8	122.092
C2	C1	C7	126.424	C2	C1	H13	116.741
C2	C3	C4	125.921	C2	C3	H15	117.084
C3	C2	H14	116.926	C3	C4	C5	126.256
C3	C4	H16	116.350	C4	C3	H15	116.580
C4	C5	C6	123.006	C4	C5	H17	118.872
C5	C4	H16	117.394	C5	C6	C7	114.874
C5	C6	C12	122.092	C6	C5	H17	118.069
C6	C7	C8	114.874	C6	C12	C11	126.424
C6	C12	H22	116.830	C7	C1	H13	116.830
C7	C6	C12	122.984	C7	C8	C9	123.006
C7	C8	H18	118.069	C8	C9	C10	126.256
C8	C9	H19	117.394	C9	C8	H18	118.872
C9	C10	C11	125.921	C9	C10	H20	116.580
C10	C9	H19	116.350	C10	C11	C12	126.676
C10	C11	H21	116.926	C11	C10	H20	117.084
C11	C12	H22	116.741	C12	C11	H21	116.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2/CEP-121G*

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-121G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)