CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-461.839276
Energy at 298.15K	-461.848901
HF Energy	-460.175149
Nuclear repulsion energy	615.781992

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3052	5.03
2	A	3235	3039	24.65
3	A	3227	3031	1.01
4	A	3213	3018	0.02
5	A	3212	3017	0.90
6	A	1697	1593	3.56
7	A	1651	1550	1.61
8	A	1608	1511	0.00
9	A	1499	1408	0.08
10	A	1451	1362	0.62
11	A	1431	1344	1.72
12	A	1282	1204	0.00
13	A	1257	1180	0.01
14	A	1215	1142	0.24
15	A	1085	1019	1.39
16	A	985	925	1.56
17	A	959	901	0.00
18	A	955	897	0.20
19	A	902	848	3.62
20	A	873	820	5.26
21	A	830	779	2.31
22	A	775	728	1.07
23	A	720	677	69.83
24	A	689	647	1.65
25	A	552	519	0.20
26	A	432	406	3.67
27	A	377	354	5.62
28	A	340	320	0.41
29	A	273	257	2.20
30	A	131	123	1.28
31	A	75	71	0.18
32	B	3249	3051	66.06
33	B	3235	3039	37.58
34	B	3227	3031	3.34
35	B	3214	3019	7.79
36	B	3212	3017	8.30
37	B	1665	1563	20.11
38	B	1647	1547	6.35
39	B	1565	1470	2.73
40	B	1504	1412	0.63
41	B	1426	1339	2.87
42	B	1329	1248	0.74
43	B	1274	1196	1.01
44	B	1248	1172	2.50
45	B	1161	1090	1.91
46	B	1049	986	1.88
47	B	965	906	2.34
48	B	959	901	0.72
49	B	954	896	0.09
50	B	917	861	2.25
51	B	853	801	9.60
52	B	798	750	51.16
53	B	731	687	51.47
54	B	650	611	6.88
55	B	578	542	0.57
56	B	557	523	19.17
57	B	405	381	1.52
58	B	356	334	3.36
59	B	284	266	0.87
60	B	145	136	2.47

Unscaled Zero Point Vibrational Energy (zpe) 39666.6 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 37254.8 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/6-31+G**

A	B	C
0.06477	0.02556	0.02135

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.969	-0.280
C2	1.054	2.215	-0.833
C3	-0.094	2.886	-0.504
C4	-1.054	2.483	0.493
C5	-1.318	1.209	0.891
C6	-0.734	0.024	0.247
C7	0.734	-0.024	0.247
C8	1.318	-1.209	0.891
C9	1.054	-2.483	0.493
C10	0.094	-2.886	-0.504
C11	-1.054	-2.215	-0.833
C12	-1.510	-0.969	-0.280
H13	2.582	0.792	-0.299
H14	1.738	2.717	-1.508
H15	-0.234	3.867	-0.942
H16	-1.619	3.280	0.966
H17	-2.028	1.051	1.697
H18	2.028	-1.051	1.697
H19	1.619	-3.280	0.966
H20	0.234	-3.867	-0.942
H21	-1.738	-2.717	-1.508
H22	-2.582	-0.792	-0.299

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		1.4371	2.5093	3.0762	3.0704	2.4911	1.3662	2.4809	3.5675	4.1128	4.1253	3.5890	1.0862	2.1479	3.4467	4.0844	4.0536	2.8735	4.4294	5.0458	5.0643	4.4547
C2	1.4371		1.3694	2.5041	3.0995	3.0267	2.5057	3.8427	4.8817	5.2002	4.9054	4.1253	2.1550	1.0846	2.0979	3.3930	4.1534	4.2441	5.8092	6.1381	5.7072	4.7476
C3	2.5093	1.3694		1.4412	2.5007	3.0271	3.1165	4.5509	5.5801	5.7741	5.2002	4.1128	3.4039	2.0959	1.0840	2.1546	3.4572	4.9844	6.5658	6.7749	5.9241	4.4442
C4	3.0762	2.5041	1.4412		1.3605	2.4927	3.0887	4.4070	5.3954	5.5801	4.8817	3.5675	4.0871	3.4426	2.1556	1.0852	2.1099	4.8409	6.3704	6.6370	5.6137	3.6998
C5	3.0704	3.0995	2.5007	1.3605		1.4707	2.4789	3.5780	4.4070	4.5509	3.8427	2.4809	4.0986	4.1673	3.4057	2.0935	1.0858	4.1174	5.3654	5.6164	4.6201	2.6490
C6	2.4911	3.0267	3.0271	2.4927	1.4707		1.4678	2.4789	3.0887	3.1165	2.5057	1.3662	3.4465	4.0548	4.0542	3.4503	2.1985	3.2988	4.1188	4.1820	3.4056	2.0925
C7	1.3662	2.5057	3.1165	3.0887	2.4789	1.4678		1.4707	2.4927	3.0271	3.0267	2.4911	2.0925	3.4056	4.1820	4.1188	3.2988	2.1985	3.4503	4.0542	4.0548	3.4465
C8	2.4809	3.8427	4.5509	4.4070	3.5780	2.4789	1.4707		1.3605	2.5007	3.0995	3.0704	2.6490	4.6201	5.6164	5.3654	4.1174	1.0858	2.0935	3.4057	4.1673	4.0986
C9	3.5675	4.8817	5.5801	5.3954	4.4070	3.0887	2.4927	1.3605		1.4412	2.5041	3.0762	3.6998	5.6137	6.6370	6.3704	4.8409	2.1099	1.0852	2.1556	3.4426	4.0871
C10	4.1128	5.2002	5.7741	5.5801	4.5509	3.1165	3.0271	2.5007	1.4412		1.3694	2.5093	4.4442	5.9241	6.7749	6.5658	4.9844	3.4572	2.1546	1.0840	2.0959	3.4039
C11	4.1253	4.9054	5.2002	4.8817	3.8427	2.5057	3.0267	3.0995	2.5041	1.3694		1.4371	4.7476	5.7072	6.1381	5.8092	4.2441	4.1534	3.3930	2.0979	1.0846	2.1550
C12	3.5890	4.1253	4.1128	3.5675	2.4809	1.3662	2.4911	3.0704	3.0762	2.5093	1.4371		4.4547	5.0643	5.0458	4.4294	2.8735	4.0536	4.0844	3.4467	2.1479	1.0862
H13	1.0862	2.1550	3.4039	4.0871	4.0986	3.4465	2.0925	2.6490	3.6998	4.4442	4.7476	4.4547		2.4244	4.2191	5.0435	5.0298	2.7726	4.3710	5.2564	5.6948	5.4005
H14	2.1479	1.0846	2.0959	3.4426	4.1673	4.0548	3.4056	4.6201	5.6137	5.9241	5.7072	5.0643	2.4244		2.3523	4.2079	5.2182	4.9548	6.4880	6.7774	6.4507	5.6948
H15	3.4467	2.0979	1.0840	2.1556	3.4057	4.0542	4.1820	5.6164	6.6370	6.7749	6.1381	5.0458	4.2191	2.3523		2.4299	4.2564	6.0224	7.6261	7.7487	6.7774	5.2564
H16	4.0844	3.3930	2.1546	1.0852	2.0935	3.4503	4.1188	5.3654	6.3704	6.5658	5.8092	4.4294	5.0435	4.2079	2.4299		2.3814	5.7085	7.3154	7.6261	6.4880	4.3710
H17	4.0536	4.1534	3.4572	2.1099	1.0858	2.1985	3.2988	4.1174	4.8409	4.9844	4.2441	2.8735	5.0298	5.2182	4.2564	2.3814		4.5674	5.7085	6.0224	4.9548	2.7726
H18	2.8735	4.2441	4.9844	4.8409	4.1174	3.2988	2.1985	1.0858	2.1099	3.4572	4.1534	4.0536	2.7726	4.9548	6.0224	5.7085	4.5674		2.3814	4.2564	5.2182	5.0298
H19	4.4294	5.8092	6.5658	6.3704	5.3654	4.1188	3.4503	2.0935	1.0852	2.1546	3.3930	4.0844	4.3710	6.4880	7.6261	7.3154	5.7085	2.3814		2.4299	4.2079	5.0435
H20	5.0458	6.1381	6.7749	6.6370	5.6164	4.1820	4.0542	3.4057	2.1556	1.0840	2.0979	3.4467	5.2564	6.7774	7.7487	7.6261	6.0224	4.2564	2.4299		2.3523	4.2191
H21	5.0643	5.7072	5.9241	5.6137	4.6201	3.4056	4.0548	4.1673	3.4426	2.0959	1.0846	2.1479	5.6948	6.4507	6.7774	6.4880	4.9548	5.2182	4.2079	2.3523		2.4244
H22	4.4547	4.7476	4.4442	3.6998	2.6490	2.0925	3.4465	4.0986	4.0871	3.4039	2.1550	1.0862	5.4005	5.6948	5.2564	4.3710	2.7726	5.0298	5.0435	4.2191	2.4244

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.766	C1	C2	H14	116.110
C1	C7	C6	123.010	C1	C7	C8	121.929
C2	C1	C7	126.699	C2	C1	H13	116.625
C2	C3	C4	125.961	C2	C3	H15	117.059
C3	C2	H14	116.843	C3	C4	C5	126.373
C3	C4	H16	116.338	C4	C3	H15	116.510
C4	C5	C6	123.344	C4	C5	H17	118.763
C5	C4	H16	117.289	C5	C6	C7	115.042
C5	C6	C12	121.929	C6	C5	H17	117.843
C6	C7	C8	115.042	C6	C12	C11	126.699
C6	C12	H22	116.666	C7	C1	H13	116.666
C7	C6	C12	123.010	C7	C8	C9	123.344
C7	C8	H18	117.843	C8	C9	C10	126.373
C8	C9	H19	117.289	C9	C8	H18	118.763
C9	C10	C11	125.961	C9	C10	H20	116.510
C10	C9	H19	116.338	C10	C11	C12	126.766
C10	C11	H21	116.843	C11	C10	H20	117.059
C11	C12	H22	116.625	C12	C11	H21	116.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)