CCCBDB calculation results Page

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

Energy calculated at G2

	hartrees
Energy at 0K	-462.305346
Energy at 298.15K	-462.294914
HF Energy	-460.151189
Nuclear repulsion energy	614.592630

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3169	1.43
2	A	3352	3158	44.59
3	A	3340	3147	0.04
4	A	3327	3134	0.30
5	A	3322	3130	0.63
6	A	1894	1784	4.87
7	A	1833	1727	1.62
8	A	1814	1709	0.00
9	A	1606	1513	0.10
10	A	1569	1478	0.27
11	A	1539	1450	1.05
12	A	1373	1294	0.00
13	A	1362	1283	0.21
14	A	1313	1237	0.24
15	A	1130	1065	0.08
16	A	1127	1061	1.40
17	A	1112	1048	0.08
18	A	1027	968	8.08
19	A	1015	956	10.54
20	A	966	910	4.50
21	A	911	859	2.44
22	A	860	810	2.69
23	A	796	750	61.78
24	A	706	665	1.99
25	A	616	580	0.03
26	A	470	442	5.91
27	A	423	399	5.40
28	A	380	358	0.44
29	A	314	296	0.71
30	A	143	135	1.01
31	A	81	77	0.00
32	B	3362	3168	122.17
33	B	3353	3159	74.51
34	B	3338	3145	16.31
35	B	3329	3137	2.08
36	B	3322	3130	20.20
37	B	1858	1751	4.30
38	B	1841	1734	20.94
39	B	1761	1659	9.22
40	B	1605	1512	1.71
41	B	1543	1454	0.49
42	B	1463	1378	0.59
43	B	1373	1294	1.92
44	B	1354	1276	0.53
45	B	1198	1128	0.32
46	B	1131	1065	0.09
47	B	1122	1057	0.56
48	B	1113	1048	0.64
49	B	1037	977	1.18
50	B	988	931	1.37
51	B	958	902	17.71
52	B	891	840	40.06
53	B	837	788	20.49
54	B	722	680	17.62
55	B	655	618	7.62
56	B	626	590	6.74
57	B	454	428	1.70
58	B	391	369	2.07
59	B	298	281	0.14
60	B	188	177	1.14

Unscaled Zero Point Vibrational Energy (zpe) 42593.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 40131.9 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/6-31G*

A	B	C
0.06524	0.02540	0.02097

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.992	-0.271
C2	1.070	2.257	-0.792
C3	-0.081	2.917	-0.473
C4	-1.070	2.481	0.480
C5	-1.338	1.201	0.845
C6	-0.734	0.018	0.215
C7	0.734	-0.018	0.215
C8	1.338	-1.201	0.845
C9	1.070	-2.481	0.480
C10	0.081	-2.917	-0.473
C11	-1.070	-2.257	-0.792
C12	-1.511	-0.992	-0.271
H13	2.589	0.820	-0.271
H14	1.774	2.776	-1.442
H15	-0.217	3.913	-0.891
H16	-1.656	3.267	0.956
H17	-2.080	1.029	1.626
H18	2.080	-1.029	1.626
H19	1.656	-3.267	0.956
H20	0.217	-3.913	-0.891
H21	-1.774	-2.776	-1.442
H22	-2.589	-0.820	-0.271

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		1.4370	2.5060	3.0728	3.0670	2.4957	1.3637	2.4673	3.5806	4.1676	4.1824	3.6160	1.0911	2.1497	3.4499	4.0879	4.0611	2.8293	4.4347	5.1110	5.1344	4.4824
C2	1.4370		1.3649	2.4999	3.0972	3.0469	2.5099	3.8354	4.9053	5.2769	4.9951	4.1824	2.1547	1.0894	2.1000	3.3927	4.1562	4.2024	5.8232	6.2292	5.8168	4.8084
C3	2.5060	1.3649		1.4412	2.5020	3.0505	3.1224	4.5508	5.6007	5.8360	5.2769	4.1676	3.4010	2.0973	1.0887	2.1555	3.4587	4.9642	6.5801	6.8491	6.0175	4.5043
C4	3.0728	2.4999	1.4412		1.3571	2.5000	3.0932	4.4147	5.4034	5.6007	4.9053	3.5806	4.0878	3.4451	2.1583	1.0900	2.1069	4.8530	6.3791	6.6645	5.6410	3.7096
C5	3.0670	3.0972	2.5020	1.3571		1.4706	2.4854	3.5962	4.4147	4.5508	3.8354	2.4673	4.0998	4.1703	3.4091	2.0928	1.0905	4.1550	5.3797	5.6202	4.6085	2.6256
C6	2.4957	3.0469	3.0505	2.5000	1.4706		1.4691	2.4854	3.0932	3.1224	2.5099	1.3637	3.4526	4.0796	4.0821	3.4578	2.1961	3.3173	4.1293	4.1925	3.4101	2.0917
C7	1.3637	2.5099	3.1224	3.0932	2.4854	1.4691		1.4706	2.5000	3.0505	3.0469	2.4957	2.0917	3.4101	4.1925	4.1293	3.3173	2.1961	3.4578	4.0821	4.0796	3.4526
C8	2.4673	3.8354	4.5508	4.4147	3.5962	2.4854	1.4706		1.3571	2.5020	3.0972	3.0670	2.6256	4.6085	5.6202	5.3797	4.1550	1.0905	2.0928	3.4091	4.1703	4.0998
C9	3.5806	4.9053	5.6007	5.4034	4.4147	3.0932	2.5000	1.3571		1.4412	2.4999	3.0728	3.7096	5.6410	6.6645	6.3791	4.8530	2.1069	1.0900	2.1583	3.4451	4.0878
C10	4.1676	5.2769	5.8360	5.6007	4.5508	3.1224	3.0505	2.5020	1.4412		1.3649	2.5060	4.5043	6.0175	6.8491	6.5801	4.9642	3.4587	2.1555	1.0887	2.0973	3.4010
C11	4.1824	4.9951	5.2769	4.9053	3.8354	2.5099	3.0469	3.0972	2.4999	1.3649		1.4370	4.8084	5.8168	6.2292	5.8232	4.2024	4.1562	3.3927	2.1000	1.0894	2.1547
C12	3.6160	4.1824	4.1676	3.5806	2.4673	1.3637	2.4957	3.0670	3.0728	2.5060	1.4370		4.4824	5.1344	5.1110	4.4347	2.8293	4.0611	4.0879	3.4499	2.1497	1.0911
H13	1.0911	2.1547	3.4010	4.0878	4.0998	3.4526	2.0917	2.6256	3.7096	4.5043	4.8084	4.4824		2.4212	4.2220	5.0511	5.0432	2.6969	4.3673	5.3296	5.7729	5.4303
H14	2.1497	1.0894	2.0973	3.4451	4.1703	4.0796	3.4101	4.6085	5.6410	6.0175	5.8168	5.1344	2.4212		2.3580	4.2139	5.2259	4.8970	6.5022	6.8896	6.5881	5.7729
H15	3.4499	2.1000	1.0887	2.1583	3.4091	4.0821	4.1925	5.6202	6.6645	6.8491	6.2292	5.1110	4.2220	2.3580		2.4290	4.2566	6.0025	7.6465	7.8380	6.8896	5.3296
H16	4.0879	3.3927	2.1555	1.0900	2.0928	3.4578	4.1293	5.3797	6.3791	6.5801	5.8232	4.4347	5.0511	4.2139	2.4290		2.3738	5.7323	7.3253	7.6465	6.5022	4.3673
H17	4.0611	4.1562	3.4587	2.1069	1.0905	2.1961	3.3173	4.1550	4.8530	4.9642	4.2024	2.8293	5.0432	5.2259	4.2566	2.3738		4.6407	5.7323	6.0025	4.8970	2.6969
H18	2.8293	4.2024	4.9642	4.8530	4.1550	3.3173	2.1961	1.0905	2.1069	3.4587	4.1562	4.0611	2.6969	4.8970	6.0025	5.7323	4.6407		2.3738	4.2566	5.2259	5.0432
H19	4.4347	5.8232	6.5801	6.3791	5.3797	4.1293	3.4578	2.0928	1.0900	2.1555	3.3927	4.0879	4.3673	6.5022	7.6465	7.3253	5.7323	2.3738		2.4290	4.2139	5.0511
H20	5.1110	6.2292	6.8491	6.6645	5.6202	4.1925	4.0821	3.4091	2.1583	1.0887	2.1000	3.4499	5.3296	6.8896	7.8380	7.6465	6.0025	4.2566	2.4290		2.3580	4.2220
H21	5.1344	5.8168	6.0175	5.6410	4.6085	3.4101	4.0796	4.1703	3.4451	2.0973	1.0894	2.1497	5.7729	6.5881	6.8896	6.5022	4.8970	5.2259	4.2139	2.3580		2.4212
H22	4.4824	4.8084	4.5043	3.7096	2.6256	2.0917	3.4526	4.0998	4.0878	3.4010	2.1547	1.0911	5.4303	5.7729	5.3296	4.3673	2.6969	5.0432	5.0511	4.2220	2.4212

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.478	C1	C2	H14	113.964
C1	C7	C6	125.750	C1	C7	C8	113.874
C2	C1	C7	133.113	C2	C1	H13	111.926
C2	C3	C4	125.622	C2	C3	H15	118.344
C3	C2	H14	117.505	C3	C4	C5	129.308
C3	C4	H16	114.955	C4	C3	H15	116.013
C4	C5	C6	132.594	C4	C5	H17	114.889
C5	C4	H16	115.727	C5	C6	C7	120.346
C5	C6	C12	113.874	C6	C5	H17	112.482
C6	C7	C8	120.346	C6	C12	C11	133.113
C6	C12	H22	114.955	C7	C1	H13	114.955
C7	C6	C12	125.750	C7	C8	C9	132.594
C7	C8	H18	112.482	C8	C9	C10	129.308
C8	C9	H19	115.727	C9	C8	H18	114.889
C9	C10	C11	125.622	C9	C10	H20	116.013
C10	C9	H19	114.955	C10	C11	C12	128.478
C10	C11	H21	117.505	C11	C10	H20	118.344
C11	C12	H22	111.926	C12	C11	H21	113.964

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: G2

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: G2

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)