CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-462.373163
Energy at 298.15K	-462.382997
HF Energy	-460.293538
Nuclear repulsion energy	618.217597

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3059	2.58
2	A	3203	3041	16.98
3	A	3192	3031	1.18
4	A	3177	3016	0.36
5	A	3171	3011	0.07
6	A	1689	1604	4.85
7	A	1645	1562	1.49
8	A	1601	1520	0.02
9	A	1489	1413	0.03
10	A	1449	1375	0.32
11	A	1419	1348	1.60
12	A	1276	1211	0.03
13	A	1255	1192	0.07
14	A	1216	1154	0.13
15	A	1082	1027	1.12
16	A	995	945	0.72
17	A	993	943	0.35
18	A	972	923	0.15
19	A	922	876	9.37
20	A	900	855	0.07
21	A	841	798	3.01
22	A	789	750	0.01
23	A	733	696	60.61
24	A	685	651	1.41
25	A	583	553	0.03
26	A	434	412	4.08
27	A	381	362	4.91
28	A	347	330	0.30
29	A	280	266	1.90
30	A	131	124	1.08
31	A	71	67	0.02
32	B	3221	3058	46.96
33	B	3203	3041	30.52
34	B	3191	3030	4.15
35	B	3178	3017	6.16
36	B	3170	3009	4.00
37	B	1656	1572	24.99
38	B	1640	1557	17.40
39	B	1559	1480	2.93
40	B	1491	1416	2.09
41	B	1414	1342	4.45
42	B	1326	1259	1.51
43	B	1268	1203	2.61
44	B	1248	1185	2.29
45	B	1158	1100	2.01
46	B	1050	997	2.34
47	B	994	944	0.07
48	B	986	936	1.55
49	B	961	912	1.69
50	B	935	888	2.56
51	B	880	836	9.23
52	B	818	777	49.71
53	B	744	707	31.82
54	B	656	623	5.20
55	B	605	574	2.53
56	B	566	538	17.64
57	B	410	390	1.24
58	B	361	342	1.86
59	B	286	272	0.58
60	B	148	140	2.72

Unscaled Zero Point Vibrational Energy (zpe) 39633.7 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 37628.2 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/cc-pVTZ

A	B	C
0.06645	0.02558	0.02101

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	1.004	-0.262
C2	1.072	2.267	-0.767
C3	-0.078	2.919	-0.457
C4	-1.072	2.467	0.468
C5	-1.336	1.189	0.816
C6	-0.728	0.012	0.201
C7	0.728	-0.012	0.201
C8	1.336	-1.189	0.816
C9	1.072	-2.467	0.468
C10	0.078	-2.919	-0.457
C11	-1.072	-2.267	-0.767
C12	-1.500	-1.004	-0.262
H13	2.566	0.826	-0.262
H14	1.781	2.797	-1.385
H15	-0.202	3.915	-0.852
H16	-1.673	3.232	0.935
H17	-2.088	1.014	1.573
H18	2.088	-1.014	1.573
H19	1.673	-3.232	0.935
H20	0.202	-3.915	-0.852
H21	-1.781	-2.797	-1.385
H22	-2.566	-0.826	-0.262

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		1.4259	2.4895	3.0475	3.0402	2.4833	1.3575	2.4492	3.5726	4.1780	4.1919	3.6112	1.0807	2.1335	3.4235	4.0582	4.0301	2.7904	4.4058	5.1218	5.1454	4.4598
C2	1.4259		1.3583	2.4820	3.0769	3.0437	2.4994	3.8102	4.8919	5.2896	5.0149	4.1919	2.1368	1.0793	2.0851	3.3712	4.1264	4.1563	5.7879	6.2433	5.8444	4.8018
C3	2.4895	1.3583		1.4305	2.4892	3.0512	3.1101	4.5273	5.5843	5.8407	5.2896	4.1780	3.3786	2.0817	1.0784	2.1396	3.4329	4.9278	6.5457	6.8515	6.0359	4.5006
C4	3.0475	2.4820	1.4305		1.3505	2.4932	3.0744	4.3910	5.3787	5.5843	4.8919	3.5726	4.0571	3.4175	2.1434	1.0799	2.0885	4.8291	6.3427	6.6400	5.6246	3.6887
C5	3.0402	3.0769	2.4892	1.3505		1.4607	2.4659	3.5770	4.3910	4.5273	3.8102	2.4492	4.0649	4.1407	3.3909	2.0745	1.0807	4.1413	5.3494	5.5854	4.5743	2.5949
C6	2.4833	3.0437	3.0512	2.4932	1.4607		1.4566	2.4659	3.0744	3.1101	2.4994	1.3575	3.4252	4.0702	4.0769	3.4358	2.1762	3.2960	4.1021	4.1704	3.3925	2.0723
C7	1.3575	2.4994	3.1101	3.0744	2.4659	1.4566		1.4607	2.4932	3.0512	3.0437	2.4833	2.0723	3.3925	4.1704	4.1021	3.2960	2.1762	3.4358	4.0769	4.0702	3.4252
C8	2.4492	3.8102	4.5273	4.3910	3.5770	2.4659	1.4607		1.3505	2.4892	3.0769	3.0402	2.5949	4.5743	5.5854	5.3494	4.1413	1.0807	2.0745	3.3909	4.1407	4.0649
C9	3.5726	4.8919	5.5843	5.3787	4.3910	3.0744	2.4932	1.3505		1.4305	2.4820	3.0475	3.6887	5.6246	6.6400	6.3427	4.8291	2.0885	1.0799	2.1434	3.4175	4.0571
C10	4.1780	5.2896	5.8407	5.5843	4.5273	3.1101	3.0512	2.4892	1.4305		1.3583	2.4895	4.5006	6.0359	6.8515	6.5457	4.9278	3.4329	2.1396	1.0784	2.0817	3.3786
C11	4.1919	5.0149	5.2896	4.8919	3.8102	2.4994	3.0437	3.0769	2.4820	1.3583		1.4259	4.8018	5.8444	6.2433	5.7879	4.1563	4.1264	3.3712	2.0851	1.0793	2.1368
C12	3.6112	4.1919	4.1780	3.5726	2.4492	1.3575	2.4833	3.0402	3.0475	2.4895	1.4259		4.4598	5.1454	5.1218	4.4058	2.7904	4.0301	4.0582	3.4235	2.1335	1.0807
H13	1.0807	2.1368	3.3786	4.0571	4.0649	3.4252	2.0723	2.5949	3.6887	4.5006	4.8018	4.4598		2.4005	4.1902	5.0196	5.0062	2.6421	4.3242	5.3304	5.7691	5.3921
H14	2.1335	1.0793	2.0817	3.4175	4.1407	4.0702	3.3925	4.5743	5.6246	6.0359	5.8444	5.1454	2.4005		2.3387	4.1836	5.1856	4.8338	6.4607	6.9153	6.6308	5.7691
H15	3.4235	2.0851	1.0784	2.1434	3.3909	4.0769	4.1704	5.5854	6.6400	6.8515	6.2433	5.1218	4.1902	2.3387		2.4126	4.2243	5.9516	7.6022	7.8406	6.9153	5.3304
H16	4.0582	3.3712	2.1396	1.0799	2.0745	3.4358	4.1021	5.3494	6.3427	6.5457	5.7879	4.4058	5.0196	4.1836	2.4126		2.3446	5.7083	7.2793	7.6022	6.4607	4.3242
H17	4.0301	4.1264	3.4329	2.0885	1.0807	2.1762	3.2960	4.1413	4.8291	4.9278	4.1563	2.7904	5.0062	5.1856	4.2243	2.3446		4.6423	5.7083	5.9516	4.8338	2.6421
H18	2.7904	4.1563	4.9278	4.8291	4.1413	3.2960	2.1762	1.0807	2.0885	3.4329	4.1264	4.0301	2.6421	4.8338	5.9516	5.7083	4.6423		2.3446	4.2243	5.1856	5.0062
H19	4.4058	5.7879	6.5457	6.3427	5.3494	4.1021	3.4358	2.0745	1.0799	2.1396	3.3712	4.0582	4.3242	6.4607	7.6022	7.2793	5.7083	2.3446		2.4126	4.1836	5.0196
H20	5.1218	6.2433	6.8515	6.6400	5.5854	4.1704	4.0769	3.3909	2.1434	1.0784	2.0851	3.4235	5.3304	6.9153	7.8406	7.6022	5.9516	4.2243	2.4126		2.3387	4.1902
H21	5.1454	5.8444	6.0359	5.6246	4.5743	3.3925	4.0702	4.1407	3.4175	2.0817	1.0793	2.1335	5.7691	6.6308	6.9153	6.4607	4.8338	5.1856	4.1836	2.3387		2.4005
H22	4.4598	4.8018	4.5006	3.6887	2.5949	2.0723	3.4252	4.0649	4.0571	3.3786	2.1368	1.0807	5.3921	5.7691	5.3304	4.3242	2.6421	5.0062	5.0196	4.1902	2.4005

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.782	C1	C2	H14	116.096
C1	C7	C6	123.846	C1	C7	C8	120.653
C2	C1	C7	127.765	C2	C1	H13	116.281
C2	C3	C4	125.723	C2	C3	H15	117.211
C3	C2	H14	116.838	C3	C4	C5	127.014
C3	C4	H16	116.226	C4	C3	H15	116.671
C4	C5	C6	124.925	C4	C5	H17	117.992
C5	C4	H16	116.760	C5	C6	C7	115.406
C5	C6	C12	120.653	C6	C5	H17	117.016
C6	C7	C8	115.406	C6	C12	C11	127.765
C6	C12	H22	115.945	C7	C1	H13	115.945
C7	C6	C12	123.846	C7	C8	C9	124.925
C7	C8	H18	117.016	C8	C9	C10	127.014
C8	C9	H19	116.760	C9	C8	H18	117.992
C9	C10	C11	125.723	C9	C10	H20	116.671
C10	C9	H19	116.226	C10	C11	C12	126.782
C10	C11	H21	116.838	C11	C10	H20	117.211
C11	C12	H22	116.281	C12	C11	H21	116.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)