CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-461.999173
Energy at 298.15K	-462.008863
HF Energy	-460.187358
Nuclear repulsion energy	614.472089

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3050	3.42
2	A	3213	3035	14.25
3	A	3206	3028	0.94
4	A	3190	3013	0.04
5	A	3189	3012	0.59
6	A	1680	1586	4.49
7	A	1635	1544	1.14
8	A	1594	1505	0.07
9	A	1479	1397	0.02
10	A	1441	1361	0.38
11	A	1414	1335	1.85
12	A	1270	1199	0.00
13	A	1247	1178	0.05
14	A	1208	1141	0.12
15	A	1075	1015	0.72
16	A	987	932	0.55
17	A	984	930	0.49
18	A	962	908	0.01
19	A	903	853	7.79
20	A	891	842	0.34
21	A	833	786	3.31
22	A	783	739	0.12
23	A	728	688	48.32
24	A	676	639	1.23
25	A	575	543	0.01
26	A	426	402	2.82
27	A	379	358	4.42
28	A	345	325	0.40
29	A	278	263	1.23
30	A	129	122	0.83
31	A	68	64	0.01
32	B	3229	3050	37.86
33	B	3213	3035	24.15
34	B	3206	3028	2.29
35	B	3191	3014	5.51
36	B	3189	3012	9.93
37	B	1648	1556	19.67
38	B	1630	1540	22.56
39	B	1550	1464	2.67
40	B	1482	1400	1.89
41	B	1409	1331	3.92
42	B	1321	1247	1.48
43	B	1261	1191	2.45
44	B	1244	1175	1.52
45	B	1151	1087	1.60
46	B	1039	982	2.06
47	B	985	930	0.04
48	B	974	920	1.71
49	B	952	899	0.81
50	B	921	870	2.06
51	B	871	822	9.95
52	B	815	770	44.21
53	B	742	701	20.76
54	B	651	615	5.35
55	B	596	563	2.40
56	B	568	537	15.32
57	B	407	385	1.28
58	B	356	336	1.05
59	B	282	266	0.31
60	B	147	139	2.47

Unscaled Zero Point Vibrational Energy (zpe) 39523.6 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 37330.0 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 MP2/6-31G(2df,p)

A	B	C
0.06588	0.02526	0.02061

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	1.019	-0.255
C2	1.087	2.297	-0.749
C3	-0.072	2.947	-0.445
C4	-1.087	2.479	0.459
C5	-1.356	1.194	0.796
C6	-0.733	0.009	0.191
C7	0.733	-0.009	0.191
C8	1.356	-1.194	0.796
C9	1.087	-2.479	0.459
C10	0.072	-2.947	-0.445
C11	-1.087	-2.297	-0.749
C12	-1.510	-1.019	-0.255
H13	2.584	0.841	-0.249
H14	1.812	2.837	-1.353
H15	-0.193	3.955	-0.830
H16	-1.705	3.246	0.919
H17	-2.132	1.012	1.536
H18	2.132	-1.012	1.536
H19	1.705	-3.246	0.919
H20	0.193	-3.955	-0.830
H21	-1.812	-2.837	-1.353
H22	-2.584	-0.841	-0.249

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		1.4335	2.5011	3.0638	3.0578	2.5004	1.3640	2.4550	3.5956	4.2241	4.2415	3.6443	1.0881	2.1440	3.4425	4.0835	4.0590	2.7791	4.4281	5.1781	5.2065	4.4966
C2	1.4335		1.3631	2.4939	3.0941	3.0711	2.5151	3.8268	4.9264	5.3506	5.0827	4.2415	2.1473	1.0864	2.0965	3.3883	4.1516	4.1551	5.8211	6.3164	5.9263	4.8548
C3	2.5011	1.3631		1.4381	2.5034	3.0785	3.1291	4.5527	5.6220	5.8967	5.3506	4.2241	3.3952	2.0933	1.0855	2.1493	3.4521	4.9458	6.5858	6.9185	6.1079	4.5495
C4	3.0638	2.4939	1.4381		1.3559	2.5098	3.0942	4.4238	5.4139	5.6220	4.9264	3.5956	4.0816	3.4368	2.1538	1.0871	2.0986	4.8695	6.3860	6.6858	5.6623	3.7093
C5	3.0578	3.0941	2.5034	1.3559		1.4692	2.4850	3.6126	4.4238	4.5527	3.8268	2.4550	4.0909	4.1653	3.4093	2.0852	1.0876	4.1925	5.3937	5.6173	4.5900	2.5957
C6	2.5004	3.0711	3.0785	2.5098	1.4692		1.4658	2.4850	3.0942	3.1291	2.5151	1.3640	3.4473	4.1051	4.1118	3.4573	2.1851	3.3257	4.1312	4.1968	3.4120	2.0832
C7	1.3640	2.5151	3.1291	3.0942	2.4850	1.4658		1.4692	2.5098	3.0785	3.0711	2.5004	2.0832	3.4120	4.1968	4.1312	3.3257	2.1851	3.4573	4.1118	4.1051	3.4473
C8	2.4550	3.8268	4.5527	4.4238	3.6126	2.4850	1.4692		1.3559	2.5034	3.0941	3.0578	2.5957	4.5900	5.6173	5.3937	4.1925	1.0876	2.0852	3.4093	4.1653	4.0909
C9	3.5956	4.9264	5.6220	5.4139	4.4238	3.0942	2.5098	1.3559		1.4381	2.4939	3.0638	3.7093	5.6623	6.6858	6.3860	4.8695	2.0986	1.0871	2.1538	3.4368	4.0816
C10	4.2241	5.3506	5.8967	5.6220	4.5527	3.1291	3.0785	2.5034	1.4381		1.3631	2.5011	4.5495	6.1079	6.9185	6.5858	4.9458	3.4521	2.1493	1.0855	2.0933	3.3952
C11	4.2415	5.0827	5.3506	4.9264	3.8268	2.5151	3.0711	3.0941	2.4939	1.3631		1.4335	4.8548	5.9263	6.3164	5.8211	4.1551	4.1516	3.3883	2.0965	1.0864	2.1473
C12	3.6443	4.2415	4.2241	3.5956	2.4550	1.3640	2.5004	3.0578	3.0638	2.5011	1.4335		4.4966	5.2065	5.1781	4.4281	2.7791	4.0590	4.0835	3.4425	2.1440	1.0881
H13	1.0881	2.1473	3.3952	4.0816	4.0909	3.4473	2.0832	2.5957	3.7093	4.5495	4.8548	4.4966		2.4080	4.2130	5.0541	5.0450	2.6121	4.3395	5.3899	5.8358	5.4337
H14	2.1440	1.0864	2.0933	3.4368	4.1653	4.1051	3.4120	4.5900	5.6623	6.1079	5.9263	5.2065	2.4080		2.3545	4.2068	5.2178	4.8230	6.4934	7.0016	6.7314	5.8358
H15	3.4425	2.0965	1.0855	2.1538	3.4093	4.1118	4.1968	5.6173	6.6858	6.9185	6.3164	5.1781	4.2130	2.3545		2.4185	4.2449	5.9732	7.6495	7.9200	7.0016	5.3899
H16	4.0835	3.3883	2.1493	1.0871	2.0852	3.4573	4.1312	5.3937	6.3860	6.5858	5.8211	4.4281	5.0541	4.2068	2.4185		2.3561	5.7649	7.3327	7.6495	6.4934	4.3395
H17	4.0590	4.1516	3.4521	2.0986	1.0876	2.1851	3.3257	4.1925	4.8695	4.9458	4.1551	2.7791	5.0450	5.2178	4.2449	2.3561		4.7200	5.7649	5.9732	4.8230	2.6121
H18	2.7791	4.1551	4.9458	4.8695	4.1925	3.3257	2.1851	1.0876	2.0986	3.4521	4.1516	4.0590	2.6121	4.8230	5.9732	5.7649	4.7200		2.3561	4.2449	5.2178	5.0450
H19	4.4281	5.8211	6.5858	6.3860	5.3937	4.1312	3.4573	2.0852	1.0871	2.1493	3.3883	4.0835	4.3395	6.4934	7.6495	7.3327	5.7649	2.3561		2.4185	4.2068	5.0541
H20	5.1781	6.3164	6.9185	6.6858	5.6173	4.1968	4.1118	3.4093	2.1538	1.0855	2.0965	3.4425	5.3899	7.0016	7.9200	7.6495	5.9732	4.2449	2.4185		2.3545	4.2130
H21	5.2065	5.9263	6.1079	5.6623	4.5900	3.4120	4.1051	4.1653	3.4368	2.0933	1.0864	2.1440	5.8358	6.7314	7.0016	6.4934	4.8230	5.2178	4.2068	2.3545		2.4080
H22	4.4966	4.8548	4.5495	3.7093	2.5957	2.0832	3.4473	4.0909	4.0816	3.3952	2.1473	1.0881	5.4337	5.8358	5.3899	4.3395	2.6121	5.0450	5.0541	4.2130	2.4080

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.829	C1	C2	H14	115.924
C1	C7	C6	124.111	C1	C7	C8	120.070
C2	C1	C7	128.043	C2	C1	H13	116.085
C2	C3	C4	125.800	C2	C3	H15	117.340
C3	C2	H14	116.979	C3	C4	C5	127.245
C3	C4	H16	115.984	C4	C3	H15	116.491
C4	C5	C6	125.299	C4	C5	H17	117.963
C5	C4	H16	116.771	C5	C6	C7	115.701
C5	C6	C12	120.070	C6	C5	H17	116.651
C6	C7	C8	115.701	C6	C12	C11	128.043
C6	C12	H22	115.865	C7	C1	H13	115.865
C7	C6	C12	124.111	C7	C8	C9	125.299
C7	C8	H18	116.651	C8	C9	C10	127.245
C8	C9	H19	116.771	C9	C8	H18	117.963
C9	C10	C11	125.800	C9	C10	H20	116.491
C10	C9	H19	115.984	C10	C11	C12	126.829
C10	C11	H21	116.979	C11	C10	H20	117.340
C11	C12	H22	116.085	C12	C11	H21	115.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)