CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-458.652959
Energy at 298.15K	-458.662720
HF Energy	-457.568625
Nuclear repulsion energy	612.020089

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3040	2.10
2	A	3173	3029	34.17
3	A	3159	3016	0.15
4	A	3148	3006	0.09
5	A	3142	3000	0.48
6	A	1667	1591	5.54
7	A	1617	1544	0.24
8	A	1572	1501	0.01
9	A	1505	1437	0.01
10	A	1462	1396	3.61
11	A	1430	1366	0.39
12	A	1318	1259	0.16
13	A	1290	1232	0.00
14	A	1197	1143	0.01
15	A	1044	997	0.56
16	A	977	933	0.43
17	A	967	923	0.02
18	A	936	894	0.45
19	A	923	882	3.68
20	A	889	849	9.21
21	A	841	803	0.06
22	A	789	754	1.22
23	A	728	695	62.18
24	A	673	643	1.03
25	A	563	537	0.06
26	A	446	426	2.40
27	A	383	366	6.15
28	A	344	328	1.08
29	A	275	262	1.55
30	A	132	126	0.93
31	A	81	77	0.26
32	B	3183	3039	65.28
33	B	3172	3029	29.91
34	B	3158	3016	7.36
35	B	3148	3006	0.95
36	B	3143	3001	13.96
37	B	1632	1558	0.07
38	B	1625	1551	15.25
39	B	1529	1460	0.76
40	B	1506	1438	2.09
41	B	1459	1393	2.26
42	B	1366	1304	0.36
43	B	1316	1257	0.08
44	B	1285	1227	1.34
45	B	1119	1069	1.05
46	B	1030	984	1.16
47	B	972	928	0.74
48	B	966	922	0.04
49	B	952	909	1.65
50	B	915	874	0.20
51	B	864	824	14.78
52	B	803	766	38.41
53	B	744	710	48.30
54	B	661	631	5.67
55	B	597	570	2.65
56	B	565	539	12.59
57	B	419	400	1.98
58	B	367	351	2.70
59	B	280	268	0.43
60	B	156	149	1.43

Unscaled Zero Point Vibrational Energy (zpe) 39392.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 37611.6 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/3-21G

A	B	C
0.06369	0.02526	0.02121

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.956	-0.289
C2	1.052	2.217	-0.854
C3	-0.086	2.895	-0.514
C4	-1.052	2.499	0.510
C5	-1.325	1.229	0.911
C6	-0.744	0.026	0.252
C7	0.744	-0.026	0.252
C8	1.325	-1.229	0.911
C9	1.052	-2.499	0.510
C10	0.086	-2.895	-0.514
C11	-1.052	-2.217	-0.854
C12	-1.519	-0.956	-0.289
H13	2.599	0.797	-0.293
H14	1.727	2.694	-1.565
H15	-0.250	3.869	-0.974
H16	-1.583	3.315	1.003
H17	-2.021	1.065	1.733
H18	2.021	-1.065	1.733
H19	1.583	-3.315	1.003
H20	0.250	-3.869	-0.974
H21	-1.727	-2.694	-1.565
H22	-2.599	-0.797	-0.293

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		1.4581	2.5270	3.1034	3.0988	2.5059	1.3631	2.5001	3.5771	4.1150	4.1231	3.5904	1.0919	2.1662	3.4760	4.1049	4.0788	2.9027	4.4623	5.0360	5.0489	4.4762
C2	1.4581		1.3683	2.5237	3.1211	3.0412	2.5192	3.8806	4.9089	5.2127	4.9073	4.1231	2.1734	1.0899	2.1073	3.4053	4.1796	4.2896	5.8585	6.1391	5.6872	4.7675
C3	2.5270	1.3683		1.4617	2.5175	3.0412	3.1311	4.5852	5.6069	5.7917	5.2127	4.1150	3.4152	2.1051	1.0896	2.1713	3.4845	5.0169	6.6060	6.7873	5.9187	4.4709
C4	3.1034	2.5237	1.4617		1.3598	2.5059	3.1093	4.4398	5.4235	5.6069	4.9089	3.5771	4.1085	3.4732	2.1723	1.0905	2.1200	4.8630	6.4021	6.6669	5.6330	3.7284
C5	3.0988	3.1211	2.5175	1.3598		1.4896	2.5076	3.6144	4.4398	4.5852	3.8806	2.5001	4.1277	4.1937	3.4168	2.1036	1.0903	4.1397	5.3950	5.6584	4.6562	2.6789
C6	2.5059	3.0412	3.0412	2.5059	1.4896		1.4885	2.5076	3.1093	3.1311	2.5192	1.3631	3.4740	4.0650	4.0638	3.4762	2.2150	3.3212	4.1393	4.2021	3.4155	2.1018
C7	1.3631	2.5192	3.1311	3.1093	2.5076	1.4885		1.4896	2.5059	3.0412	3.0412	2.5059	2.1018	3.4155	4.2021	4.1393	3.3212	2.2150	3.4762	4.0638	4.0650	3.4740
C8	2.5001	3.8806	4.5852	4.4398	3.6144	2.5076	1.4896		1.3598	2.5175	3.1211	3.0988	2.6789	4.6562	5.6584	5.3950	4.1397	1.0903	2.1036	3.4168	4.1937	4.1277
C9	3.5771	4.9089	5.6069	5.4235	4.4398	3.1093	2.5059	1.3598		1.4617	2.5237	3.1034	3.7284	5.6330	6.6669	6.4021	4.8630	2.1200	1.0905	2.1723	3.4732	4.1085
C10	4.1150	5.2127	5.7917	5.6069	4.5852	3.1311	3.0412	2.5175	1.4617		1.3683	2.5270	4.4709	5.9187	6.7873	6.6060	5.0169	3.4845	2.1713	1.0896	2.1051	3.4152
C11	4.1231	4.9073	5.2127	4.9089	3.8806	2.5192	3.0412	3.1211	2.5237	1.3683		1.4581	4.7675	5.6872	6.1391	5.8585	4.2896	4.1796	3.4053	2.1073	1.0899	2.1734
C12	3.5904	4.1231	4.1150	3.5771	2.5001	1.3631	2.5059	3.0988	3.1034	2.5270	1.4581		4.4762	5.0489	5.0360	4.4623	2.9027	4.0788	4.1049	3.4760	2.1662	1.0919
H13	1.0919	2.1734	3.4152	4.1085	4.1277	3.4740	2.1018	2.6789	3.7284	4.4709	4.7675	4.4762		2.4453	4.2451	5.0507	5.0530	2.8119	4.4290	5.2676	5.7024	5.4375
H14	2.1662	1.0899	2.1051	3.4732	4.1937	4.0650	3.4155	4.6562	5.6330	5.9187	5.6872	5.0489	2.4453		2.3740	4.2339	5.2516	5.0096	6.5361	6.7531	6.4002	5.7024
H15	3.4760	2.1073	1.0896	2.1723	3.4168	4.0638	4.2021	5.6584	6.6669	6.7873	6.1391	5.0360	4.2451	2.3740		2.4470	4.2810	6.0686	7.6724	7.7537	6.7531	5.2676
H16	4.1049	3.4053	2.1713	1.0905	2.1036	3.4762	4.1393	5.3950	6.4021	6.6060	5.8585	4.4623	5.0507	4.2339	2.4470		2.4059	5.7187	7.3461	7.6724	6.5361	4.4290
H17	4.0788	4.1796	3.4845	2.1200	1.0903	2.2150	3.3212	4.1397	4.8630	5.0169	4.2896	2.9027	5.0530	5.2516	4.2810	2.4059		4.5696	5.7187	6.0686	5.0096	2.8119
H18	2.9027	4.2896	5.0169	4.8630	4.1397	3.3212	2.2150	1.0903	2.1200	3.4845	4.1796	4.0788	2.8119	5.0096	6.0686	5.7187	4.5696		2.4059	4.2810	5.2516	5.0530
H19	4.4623	5.8585	6.6060	6.4021	5.3950	4.1393	3.4762	2.1036	1.0905	2.1713	3.4053	4.1049	4.4290	6.5361	7.6724	7.3461	5.7187	2.4059		2.4470	4.2339	5.0507
H20	5.0360	6.1391	6.7873	6.6669	5.6584	4.2021	4.0638	3.4168	2.1723	1.0896	2.1073	3.4760	5.2676	6.7531	7.7537	7.6724	6.0686	4.2810	2.4470		2.3740	4.2451
H21	5.0489	5.6872	5.9187	5.6330	4.6562	3.4155	4.0650	4.1937	3.4732	2.1051	1.0899	2.1662	5.7024	6.4002	6.7531	6.5361	5.0096	5.2516	4.2339	2.3740		2.4453
H22	4.4762	4.7675	4.4709	3.7284	2.6789	2.1018	3.4740	4.1277	4.1085	3.4152	2.1734	1.0919	5.4375	5.7024	5.2676	4.4290	2.8119	5.0530	5.0507	4.2451	2.4453

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.753	C1	C2	H14	115.705
C1	C7	C6	122.931	C1	C7	C8	122.358
C2	C1	C7	126.465	C2	C1	H13	116.197
C2	C3	C4	126.161	C2	C3	H15	117.589
C3	C2	H14	117.366	C3	C4	C5	126.278
C3	C4	H16	115.824	C4	C3	H15	115.974
C4	C5	C6	123.085	C4	C5	H17	119.419
C5	C4	H16	117.886	C5	C6	C7	114.705
C5	C6	C12	122.358	C6	C5	H17	117.473
C6	C7	C8	114.705	C6	C12	C11	126.465
C6	C12	H22	117.335	C7	C1	H13	117.335
C7	C6	C12	122.931	C7	C8	C9	123.085
C7	C8	H18	117.473	C8	C9	C10	126.278
C8	C9	H19	117.886	C9	C8	H18	119.419
C9	C10	C11	126.161	C9	C10	H20	115.974
C10	C9	H19	115.824	C10	C11	C12	126.753
C10	C11	H21	117.366	C11	C10	H20	117.589
C11	C12	H22	116.197	C12	C11	H21	115.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2=FULL/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=FULL/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)