CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-455.248633
Energy at 298.15K	-455.257798
HF Energy	-454.509295
Nuclear repulsion energy	598.529741

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=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3505	3115	0.15
2	A	3494	3106	0.85
3	A	3486	3099	0.44
4	A	3478	3092	0.50
5	A	3470	3085	0.01
6	A	1796	1596	1.54
7	A	1751	1556	2.13
8	A	1742	1549	0.09
9	A	1591	1414	0.09
10	A	1558	1385	0.00
11	A	1528	1358	0.11
12	A	1356	1205	0.16
13	A	1341	1192	0.04
14	A	1292	1148	0.01
15	A	1097	975	0.02
16	A	1073	954	0.02
17	A	1070	951	0.18
18	A	1000	889	0.30
19	A	961	855	4.11
20	A	946	841	0.15
21	A	868	772	1.26
22	A	827	735	0.41
23	A	761	676	19.78
24	A	677	602	0.37
25	A	586	521	0.06
26	A	431	383	2.68
27	A	416	369	3.05
28	A	369	328	0.64
29	A	290	257	0.14
30	A	131	117	0.36
31	A	67	59	0.02
32	B	3505	3115	0.09
33	B	3494	3106	1.81
34	B	3486	3099	6.82
35	B	3478	3091	10.48
36	B	3469	3084	12.21
37	B	1769	1573	0.19
38	B	1758	1562	10.72
39	B	1687	1500	1.48
40	B	1591	1414	6.43
41	B	1530	1360	0.59
42	B	1437	1277	0.94
43	B	1357	1207	2.69
44	B	1327	1180	0.14
45	B	1182	1051	1.54
46	B	1089	968	0.44
47	B	1073	954	0.12
48	B	1069	950	0.47
49	B	989	879	0.10
50	B	953	847	1.71
51	B	931	828	5.45
52	B	856	761	9.82
53	B	794	706	4.36
54	B	678	603	4.23
55	B	614	546	4.84
56	B	608	541	0.64
57	B	438	390	0.81
58	B	363	323	0.23
59	B	270	240	0.03
60	B	185	164	0.40

Unscaled Zero Point Vibrational Energy (zpe) 42468.3 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 37750.1 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=FULL/STO-3G

A	B	C
0.06328	0.02390	0.01886

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.338	1.848	-0.192
C2	-1.740	2.038	-0.654
C3	-2.815	1.234	-0.395
C4	-2.806	-0.025	0.403
C5	-1.740	-0.834	0.671
C6	-0.313	-0.691	0.175
C7	0.313	0.691	0.175
C8	1.740	0.834	0.671
C9	2.806	0.025	0.403
C10	2.815	-1.234	-0.395
C11	1.740	-2.038	-0.654
C12	0.338	-1.848	-0.192
H13	0.259	2.775	-0.154
H14	-1.926	2.975	-1.205
H15	-3.804	1.565	-0.753
H16	-3.786	-0.337	0.802
H17	-1.934	-1.742	1.268
H18	1.934	1.742	1.268
H19	3.786	0.337	0.802
H20	3.804	-1.565	-0.753
H21	1.926	-2.975	-1.205
H22	-0.259	-2.775	-0.154

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		1.4884	2.5602	3.1552	3.1469	2.5654	1.3769	2.4675	3.6829	4.4140	4.4305	3.7569	1.1033	2.1952	3.5229	4.2014	4.1917	2.7033	4.5034	5.3960	5.4234	4.6238
C2	1.4884		1.3673	2.5517	3.1630	3.1893	2.5912	3.9131	5.0831	5.6147	5.3591	4.4305	2.1883	1.1028	2.1203	3.4566	4.2455	4.1576	5.9627	6.6125	6.2349	5.0606
C3	2.5602	1.3673		1.4909	2.5634	3.2085	3.2255	4.6951	5.8054	6.1480	5.6147	4.4140	3.4469	2.1159	1.1024	2.2008	3.5217	5.0581	6.7690	7.1960	6.3920	4.7613
C4	3.1552	2.5517	1.4909		1.3653	2.5912	3.2084	4.6345	5.6131	5.8054	5.0831	3.6829	4.1888	3.5159	2.2041	1.1030	2.1114	5.1330	6.6147	6.8853	5.8040	3.7899
C5	3.1469	3.1630	2.5634	1.3653		1.5176	2.6049	3.8590	4.6345	4.6951	3.9131	2.4675	4.2072	4.2501	3.4702	2.1102	1.1044	4.5272	5.6504	5.7703	4.6412	2.5768
C6	2.5654	3.1893	3.2085	2.5912	1.5176		1.5171	2.6049	3.2084	3.2255	2.5912	1.3769	3.5283	4.2365	4.2591	3.5475	2.2206	3.4881	4.2722	4.3097	3.4832	2.1104
C7	1.3769	2.5912	3.2255	3.2084	2.6049	1.5171		1.5176	2.5912	3.2085	3.1893	2.5654	2.1104	3.4832	4.3097	4.2722	3.4881	2.2206	3.5475	4.2591	4.2365	3.5283
C8	2.4675	3.9131	4.6951	4.6345	3.8590	2.6049	1.5176		1.3653	2.5634	3.1630	3.1469	2.5768	4.6412	5.7703	5.6504	4.5272	1.1044	2.1102	3.4702	4.2501	4.2072
C9	3.6829	5.0831	5.8054	5.6131	4.6345	3.2084	2.5912	1.3653		1.4909	2.5517	3.1552	3.7899	5.8040	6.8853	6.6147	5.1330	2.1114	1.1030	2.2041	3.5159	4.1888
C10	4.4140	5.6147	6.1480	5.8054	4.6951	3.2255	3.2085	2.5634	1.4909		1.3673	2.5602	4.7613	6.3920	7.1960	6.7690	5.0581	3.5217	2.2008	1.1024	2.1159	3.4469
C11	4.4305	5.3591	5.6147	5.0831	3.9131	2.5912	3.1893	3.1630	2.5517	1.3673		1.4884	5.0606	6.2349	6.6125	5.9627	4.1576	4.2455	3.4566	2.1203	1.1028	2.1883
C12	3.7569	4.4305	4.4140	3.6829	2.4675	1.3769	2.5654	3.1469	3.1552	2.5602	1.4884		4.6238	5.4234	5.3960	4.5034	2.7033	4.1917	4.2014	3.5229	2.1952	1.1033
H13	1.1033	2.1883	3.4469	4.1888	4.2072	3.5283	2.1104	2.5768	3.7899	4.7613	5.0606	4.6238		2.4329	4.2816	5.1921	5.2190	2.4284	4.3935	5.6359	6.0788	5.5743
H14	2.1952	1.1028	2.1159	3.5159	4.2501	4.2365	3.4832	4.6412	5.8040	6.3920	6.2349	5.4234	2.4329		2.3920	4.2960	5.3265	4.7478	6.6047	7.3249	7.0886	6.0788
H15	3.5229	2.1203	1.1024	2.2041	3.4702	4.2591	4.3097	5.7703	6.8853	7.1960	6.6125	5.3960	4.2816	2.3920		2.4560	4.3031	6.0868	7.8449	8.2270	7.3249	5.6359
H16	4.2014	3.4566	2.2008	1.1030	2.1102	3.5475	4.2722	5.6504	6.6147	6.7690	5.9627	4.5034	5.1921	4.2960	2.4560		2.3712	6.1046	7.6025	7.8449	6.6047	4.3935
H17	4.1917	4.2455	3.5217	2.1114	1.1044	2.2206	3.4881	4.5272	5.1330	5.0581	4.1576	2.7033	5.2190	5.3265	4.3031	2.3712		5.2067	6.1046	6.0868	4.7478	2.4284
H18	2.7033	4.1576	5.0581	5.1330	4.5272	3.4881	2.2206	1.1044	2.1114	3.5217	4.2455	4.1917	2.4284	4.7478	6.0868	6.1046	5.2067		2.3712	4.3031	5.3265	5.2190
H19	4.5034	5.9627	6.7690	6.6147	5.6504	4.2722	3.5475	2.1102	1.1030	2.2008	3.4566	4.2014	4.3935	6.6047	7.8449	7.6025	6.1046	2.3712		2.4560	4.2960	5.1921
H20	5.3960	6.6125	7.1960	6.8853	5.7703	4.3097	4.2591	3.4702	2.2041	1.1024	2.1203	3.5229	5.6359	7.3249	8.2270	7.8449	6.0868	4.3031	2.4560		2.3920	4.2816
H21	5.4234	6.2349	6.3920	5.8040	4.6412	3.4832	4.2365	4.2501	3.5159	2.1159	1.1028	2.1952	6.0788	7.0886	7.3249	6.6047	4.7478	5.3265	4.2960	2.3920		2.4329
H22	4.6238	5.0606	4.7613	3.7899	2.5768	2.1104	3.5283	4.2072	4.1888	3.4469	2.1883	1.1033	5.5743	6.0788	5.6359	4.3935	2.4284	5.2190	5.1921	4.2816	2.4329

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.361	C1	C2	H14	115.004
C1	C7	C6	124.790	C1	C7	C8	116.883
C2	C1	C7	129.429	C2	C1	H13	114.386
C2	C3	C4	126.395	C2	C3	H15	117.906
C3	C2	H14	117.473	C3	C4	C5	127.604
C3	C4	H16	115.280	C4	C3	H15	115.596
C4	C5	C6	127.930	C4	C5	H17	117.112
C5	C4	H16	117.106	C5	C6	C7	118.270
C5	C6	C12	116.883	C6	C5	H17	114.842
C6	C7	C8	118.270	C6	C12	C11	129.429
C6	C12	H22	116.181	C7	C1	H13	116.181
C7	C6	C12	124.790	C7	C8	C9	127.930
C7	C8	H18	114.842	C8	C9	C10	127.604
C8	C9	H19	117.106	C9	C8	H18	117.112
C9	C10	C11	126.395	C9	C10	H20	115.596
C10	C9	H19	115.280	C10	C11	C12	127.361
C10	C11	H21	117.473	C11	C10	H20	117.906
C11	C12	H22	114.386	C12	C11	H21	115.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)