CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-462.793979
Energy at 298.15K	-462.803827
HF Energy	-462.793979
Nuclear repulsion energy	613.027073

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 HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3066	3.31
2	A	3173	3047	19.13
3	A	3169	3043	0.61
4	A	3152	3027	0.05
5	A	3151	3027	0.48
6	A	1715	1647	3.73
7	A	1662	1596	3.72
8	A	1617	1553	0.86
9	A	1484	1426	0.01
10	A	1448	1391	0.06
11	A	1413	1357	1.21
12	A	1269	1219	0.04
13	A	1253	1203	0.08
14	A	1220	1172	0.46
15	A	1073	1031	1.19
16	A	1006	966	0.80
17	A	998	958	0.27
18	A	975	936	0.22
19	A	906	870	16.23
20	A	896	860	0.12
21	A	829	796	3.61
22	A	783	752	0.29
23	A	728	699	80.18
24	A	665	639	3.44
25	A	583	560	0.01
26	A	431	413	5.77
27	A	385	370	6.25
28	A	358	344	1.14
29	A	293	282	2.53
30	A	127	122	1.31
31	A	69	67	0.00
32	B	3192	3066	61.08
33	B	3174	3048	47.45
34	B	3167	3042	4.09
35	B	3154	3029	4.97
36	B	3150	3025	16.03
37	B	1684	1618	23.81
38	B	1663	1597	76.42
39	B	1590	1527	22.14
40	B	1482	1423	4.97
41	B	1411	1355	6.00
42	B	1337	1284	1.61
43	B	1266	1216	7.30
44	B	1246	1197	1.45
45	B	1143	1097	1.77
46	B	1052	1010	2.65
47	B	1002	963	0.58
48	B	995	956	2.44
49	B	951	913	4.59
50	B	928	891	0.32
51	B	878	843	13.99
52	B	816	783	53.91
53	B	749	719	16.28
54	B	663	637	9.95
55	B	596	572	5.63
56	B	587	564	19.30
57	B	421	405	1.34
58	B	359	345	1.33
59	B	283	272	0.43
60	B	157	151	3.09

Unscaled Zero Point Vibrational Energy (zpe) 39557.7 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 37991.2 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 HSEh1PBE/6-311G**

A	B	C
0.06685	0.02497	0.01991

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	1.050	-0.218
C2	1.120	2.360	-0.656
C3	-0.041	3.003	-0.393
C4	-1.120	2.488	0.409
C5	-1.400	1.201	0.691
C6	-0.735	0.001	0.161
C7	0.735	-0.001	0.161
C8	1.400	-1.201	0.691
C9	1.120	-2.488	0.409
C10	0.041	-3.003	-0.393
C11	-1.120	-2.360	-0.656
C12	-1.509	-1.050	-0.218
H13	2.582	0.867	-0.209
H14	1.884	2.917	-1.191
H15	-0.140	4.030	-0.734
H16	-1.791	3.234	0.830
H17	-2.248	1.006	1.344
H18	2.248	-1.006	1.344
H19	1.791	-3.234	0.830
H20	0.140	-4.030	-0.734
H21	-1.884	-2.917	-1.191
H22	-2.582	-0.867	-0.209

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		1.4348	2.4996	3.0610	3.0512	2.5058	1.3595	2.4306	3.6147	4.3150	4.3281	3.6772	1.0884	2.1387	3.4442	4.0930	4.0687	2.6859	4.4192	5.2868	5.3109	4.5182
C2	1.4348		1.3529	2.4826	3.0828	3.1096	2.5279	3.8178	4.9638	5.4771	5.2242	4.3281	2.1367	1.0872	2.0931	3.3825	4.1437	4.0747	5.8263	6.4650	6.0960	4.9312
C3	2.4996	1.3529		1.4392	2.5037	3.1307	3.1523	4.5752	5.6700	6.0075	5.4771	4.3150	3.3877	2.0860	1.0860	2.1472	3.4460	4.9330	6.6146	7.0439	6.2522	4.6339
C4	3.0610	2.4826	1.4392		1.3469	2.5288	3.1143	4.4769	5.4572	5.6700	4.9638	3.6147	4.0878	3.4303	2.1544	1.0879	2.0842	4.9425	6.4335	6.7364	5.6890	3.7123
C5	3.0512	3.0828	2.5037	1.3469		1.4710	2.5070	3.6896	4.4769	4.5752	3.8178	2.4306	4.0960	4.1560	3.4084	2.0741	1.0879	4.3137	5.4654	5.6363	4.5542	2.5471
C6	2.5058	3.1096	3.1307	2.5288	1.4710		1.4698	2.5070	3.1143	3.1523	2.5279	1.3595	3.4480	4.1462	4.1694	3.4657	2.1678	3.3634	4.1583	4.2208	3.4156	2.0744
C7	1.3595	2.5279	3.1523	3.1143	2.5070	1.4698		1.4710	2.5288	3.1307	3.1096	2.5058	2.0744	3.4156	4.2208	4.1583	3.3634	2.1678	3.4657	4.1694	4.1462	3.4480
C8	2.4306	3.8178	4.5752	4.4769	3.6896	2.5070	1.4710		1.3469	2.5037	3.0828	3.0512	2.5471	4.5542	5.6363	5.4654	4.3137	1.0879	2.0741	3.4084	4.1560	4.0960
C9	3.6147	4.9638	5.6700	5.4572	4.4769	3.1143	2.5288	1.3469		1.4392	2.4826	3.0610	3.7123	5.6890	6.7364	6.4335	4.9425	2.0842	1.0879	2.1544	3.4303	4.0878
C10	4.3150	5.4771	6.0075	5.6700	4.5752	3.1523	3.1307	2.5037	1.4392		1.3529	2.4996	4.6339	6.2522	7.0439	6.6146	4.9330	3.4460	2.1472	1.0860	2.0860	3.3877
C11	4.3281	5.2242	5.4771	4.9638	3.8178	2.5279	3.1096	3.0828	2.4826	1.3529		1.4348	4.9312	6.0960	6.4650	5.8263	4.0747	4.1437	3.3825	2.0931	1.0872	2.1367
C12	3.6772	4.3281	4.3150	3.6147	2.4306	1.3595	2.5058	3.0512	3.0610	2.4996	1.4348		4.5182	5.3109	5.2868	4.4192	2.6859	4.0687	4.0930	3.4442	2.1387	1.0884
H13	1.0884	2.1367	3.3877	4.0878	4.0960	3.4480	2.0744	2.5471	3.7123	4.6339	4.9312	4.5182		2.3774	4.2053	5.0794	5.0753	2.4566	4.3040	5.4975	5.9360	5.4475
H14	2.1387	1.0872	2.0860	3.4303	4.1560	4.1462	3.4156	4.5542	5.6890	6.2522	6.0960	5.3109	2.3774		2.3547	4.2061	5.2108	4.6854	6.4751	7.1775	6.9460	5.9360
H15	3.4442	2.0931	1.0860	2.1544	3.4084	4.1694	4.2208	5.6363	6.7364	7.0439	6.4650	5.2868	4.2053	2.3547		2.4093	4.2310	5.9483	7.6767	8.0646	7.1775	5.4975
H16	4.0930	3.3825	2.1472	1.0879	2.0741	3.4657	4.1583	5.4654	6.4335	6.6146	5.8263	4.4192	5.0794	4.2061	2.4093		2.3310	5.8783	7.3929	7.6767	6.4751	4.3040
H17	4.0687	4.1437	3.4460	2.0842	1.0879	2.1678	3.3634	4.3137	4.9425	4.9330	4.0747	2.6859	5.0753	5.2108	4.2310	2.3310		4.9259	5.8783	5.9483	4.6854	2.4566
H18	2.6859	4.0747	4.9330	4.9425	4.3137	3.3634	2.1678	1.0879	2.0842	3.4460	4.1437	4.0687	2.4566	4.6854	5.9483	5.8783	4.9259		2.3310	4.2310	5.2108	5.0753
H19	4.4192	5.8263	6.6146	6.4335	5.4654	4.1583	3.4657	2.0741	1.0879	2.1472	3.3825	4.0930	4.3040	6.4751	7.6767	7.3929	5.8783	2.3310		2.4093	4.2061	5.0794
H20	5.2868	6.4650	7.0439	6.7364	5.6363	4.2208	4.1694	3.4084	2.1544	1.0860	2.0931	3.4442	5.4975	7.1775	8.0646	7.6767	5.9483	4.2310	2.4093		2.3547	4.2053
H21	5.3109	6.0960	6.2522	5.6890	4.5542	3.4156	4.1462	4.1560	3.4303	2.0860	1.0872	2.1387	5.9360	6.9460	7.1775	6.4751	4.6854	5.2108	4.2061	2.3547		2.3774
H22	4.5182	4.9312	4.6339	3.7123	2.5471	2.0744	3.4480	4.0960	4.0878	3.3877	2.1367	1.0884	5.4475	5.9360	5.4975	4.3040	2.4566	5.0753	5.0794	4.2053	2.3774

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.421	C1	C2	H14	115.299
C1	C7	C6	124.618	C1	C7	C8	118.294
C2	C1	C7	129.528	C2	C1	H13	115.039
C2	C3	C4	125.513	C2	C3	H15	117.818
C3	C2	H14	117.083	C3	C4	C5	127.926
C3	C4	H16	115.651	C4	C3	H15	116.416
C4	C5	C6	127.585	C4	C5	H17	117.342
C5	C4	H16	116.421	C5	C6	C7	116.966
C5	C6	C12	118.294	C6	C5	H17	114.985
C6	C7	C8	116.966	C6	C12	C11	129.528
C6	C12	H22	115.416	C7	C1	H13	115.416
C7	C6	C12	124.618	C7	C8	C9	127.585
C7	C8	H18	114.985	C8	C9	C10	127.926
C8	C9	H19	116.421	C9	C8	H18	117.342
C9	C10	C11	125.513	C9	C10	H20	116.416
C10	C9	H19	115.651	C10	C11	C12	127.421
C10	C11	H21	117.083	C11	C10	H20	117.818
C11	C12	H22	115.039	C12	C11	H21	115.299

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.106
2	C	-0.092
3	C	-0.130
4	C	-0.085
5	C	-0.128
6	C	-0.027
7	C	-0.027
8	C	-0.128
9	C	-0.085
10	C	-0.130
11	C	-0.092
12	C	-0.106
13	H	0.103
14	H	0.112
15	H	0.111
16	H	0.114
17	H	0.127
18	H	0.127
19	H	0.114
20	H	0.111
21	H	0.112
22	H	0.103

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.267	0.267
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.747	-0.906	0.000
y	-0.906	-62.051	0.000
z	0.000	0.000	-73.326

Traceless
	x	y	z
x	3.941	-0.906	0.000
y	-0.906	6.485	0.000
z	0.000	0.000	-10.426

Polar
3z²-r²	-20.853
x²-y²	-1.696
xy	-0.906
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	19.731	0.051	0.000
y	0.051	31.048	0.000
z	0.000	0.000	10.817

<r²> (average value of r²) Å²

<r²>	544.384
(<r²>)^1/2	23.332

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: HSEh1PBE/6-311G**

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: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)