CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-463.194028
Energy at 298.15K	-463.204016
HF Energy	-463.194028
Nuclear repulsion energy	615.858999

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3059	3.33
2	A	3188	3047	19.85
3	A	3177	3037	2.68
4	A	3164	3025	0.21
5	A	3163	3024	0.25
6	A	1739	1663	4.09
7	A	1688	1614	2.84
8	A	1652	1579	0.08
9	A	1489	1424	0.01
10	A	1451	1387	0.16
11	A	1420	1357	1.39
12	A	1277	1220	0.00
13	A	1263	1207	0.06
14	A	1221	1168	0.42
15	A	1070	1023	1.07
16	A	1028	983	0.31
17	A	1017	972	0.90
18	A	970	927	0.36
19	A	919	878	12.91
20	A	905	866	0.91
21	A	844	807	2.34
22	A	790	756	0.10
23	A	730	698	64.74
24	A	676	646	3.01
25	A	585	559	0.04
26	A	443	424	5.63
27	A	391	374	5.07
28	A	355	339	0.64
29	A	289	276	1.77
30	A	132	126	1.16
31	A	81	77	0.01
32	B	3199	3059	63.35
33	B	3188	3048	41.93
34	B	3177	3037	2.51
35	B	3166	3027	8.07
36	B	3163	3023	9.01
37	B	1707	1632	18.14
38	B	1690	1616	35.75
39	B	1610	1539	10.97
40	B	1488	1423	1.74
41	B	1420	1357	2.47
42	B	1352	1292	0.77
43	B	1272	1216	2.03
44	B	1257	1202	2.10
45	B	1138	1088	1.68
46	B	1053	1006	2.00
47	B	1026	981	0.04
48	B	1014	970	1.88
49	B	955	913	2.31
50	B	937	896	0.36
51	B	879	840	14.69
52	B	821	785	45.93
53	B	756	723	20.26
54	B	673	643	12.64
55	B	608	582	6.53
56	B	588	562	14.02
57	B	424	406	1.32
58	B	368	352	1.66
59	B	284	271	0.43
60	B	165	157	1.70

Unscaled Zero Point Vibrational Energy (zpe) 39845.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 38092.1 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 wB97X-D/cc-pVTZ

A	B	C
0.06618	0.02537	0.02061

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.511	-1.115	-0.095
C2	-1.209	-2.512	-0.322
C3	-0.037	-3.140	-0.189
C4	1.209	-2.519	0.206
C5	1.511	-1.221	0.322
C6	0.739	0.015	0.075
C7	-0.739	-0.015	0.075
C8	-1.511	1.221	0.322
C9	-1.209	2.519	0.206
C10	0.037	3.140	-0.189
C11	1.209	2.512	-0.322
C12	1.511	1.115	-0.095
H13	-2.579	-0.926	-0.078
H14	-2.071	-3.111	-0.590
H15	-0.004	-4.209	-0.355
H16	2.016	-3.211	0.419
H17	2.532	-1.013	0.618
H18	-2.532	1.013	0.618
H19	-2.016	3.211	0.419
H20	0.004	4.209	-0.355
H21	2.071	3.111	-0.590
H22	2.579	0.926	-0.078

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		1.4477	2.5069	3.0766	3.0525	2.5241	1.3544	2.3730	3.6587	4.5290	4.5395	3.7559	1.0839	2.1321	3.4522	4.1355	4.1073	2.4648	4.3853	5.5416	5.5624	4.5711
C2	1.4477		1.3362	2.4755	3.0786	3.2157	2.5719	3.8007	5.0589	5.7898	5.5761	4.5395	2.1094	1.0836	2.0820	3.3822	4.1389	3.8803	5.8271	6.8303	6.5160	5.1217
C3	2.5069	1.3362		1.4478	2.5177	3.2600	3.2141	4.6320	5.7928	6.2809	5.7898	4.5290	3.3721	2.0732	1.0826	2.1426	3.4323	4.9112	6.6801	7.3517	6.6100	4.8368
C4	3.0766	2.4755	1.4478		1.3371	2.5804	3.1758	4.6263	5.5886	5.7928	5.0589	3.6587	4.1190	3.4274	2.1551	1.0839	2.0467	5.1615	6.5790	6.8586	5.7516	3.7185
C5	3.0525	3.0786	2.5177	1.3371		1.4778	2.5650	3.8852	4.6263	4.6320	3.8007	2.3730	4.1194	4.1513	3.4176	2.0552	1.0840	4.6285	5.6652	5.6765	4.4633	2.4319
C6	2.5241	3.2157	3.2600	2.5804	1.4778		1.4791	2.5650	3.1758	3.2141	2.5719	1.3544	3.4525	4.2563	4.3107	3.4864	2.1364	3.4632	4.2340	4.2802	3.4359	2.0585
C7	1.3544	2.5719	3.2141	3.1758	2.5650	1.4791		1.4778	2.5804	3.2600	3.2157	2.5241	2.0585	3.4359	4.2802	4.2340	3.4632	2.1364	3.4864	4.3107	4.2563	3.4525
C8	2.3730	3.8007	4.6320	4.6263	3.8852	2.5650	1.4778		1.3371	2.5177	3.0786	3.0525	2.4319	4.4633	5.6765	5.6652	4.6285	1.0840	2.0552	3.4176	4.1513	4.1194
C9	3.6587	5.0589	5.7928	5.5886	4.6263	3.1758	2.5804	1.3371		1.4478	2.4755	3.0766	3.7185	5.7516	6.8586	6.5790	5.1615	2.0467	1.0839	2.1551	3.4274	4.1190
C10	4.5290	5.7898	6.2809	5.7928	4.6320	3.2141	3.2600	2.5177	1.4478		1.3362	2.5069	4.8368	6.6100	7.3517	6.6801	4.9112	3.4323	2.1426	1.0826	2.0732	3.3721
C11	4.5395	5.5761	5.7898	5.0589	3.8007	2.5719	3.2157	3.0786	2.4755	1.3362		1.4477	5.1217	6.5160	6.8303	5.8271	3.8803	4.1389	3.3822	2.0820	1.0836	2.1094
C12	3.7559	4.5395	4.5290	3.6587	2.3730	1.3544	2.5241	3.0525	3.0766	2.5069	1.4477		4.5711	5.5624	5.5416	4.3853	2.4648	4.1073	4.1355	3.4522	2.1321	1.0839
H13	1.0839	2.1094	3.3721	4.1190	4.1194	3.4525	2.0585	2.4319	3.7185	4.8368	5.1217	4.5711		2.3010	4.1814	5.1554	5.1589	2.0605	4.2051	5.7554	6.1797	5.4802
H14	2.1321	1.0836	2.0732	3.4274	4.1513	4.2563	3.4359	4.4633	5.7516	6.6100	6.5160	5.5624	2.3010		2.3525	4.2111	5.2016	4.3220	6.4029	7.6130	7.4756	6.1797
H15	3.4522	2.0820	1.0826	2.1551	3.4176	4.3107	4.2802	5.6765	6.8586	7.3517	6.8303	5.5416	4.1814	2.3525		2.3823	4.1951	5.8829	7.7274	8.4189	7.6130	5.7554
H16	4.1355	3.3822	2.1426	1.0839	2.0552	3.4864	4.2340	5.6652	6.5790	6.6801	5.8271	4.3853	5.1554	4.2111	2.3823		2.2671	6.2102	7.5831	7.7274	6.4029	4.2051
H17	4.1073	4.1389	3.4323	2.0467	1.0840	2.1364	3.4632	4.6285	5.1615	4.9112	3.8803	2.4648	5.1589	5.2016	4.1951	2.2671		5.4545	6.2102	5.8829	4.3220	2.0605
H18	2.4648	3.8803	4.9112	5.1615	4.6285	3.4632	2.1364	1.0840	2.0467	3.4323	4.1389	4.1073	2.0605	4.3220	5.8829	6.2102	5.4545		2.2671	4.1951	5.2016	5.1589
H19	4.3853	5.8271	6.6801	6.5790	5.6652	4.2340	3.4864	2.0552	1.0839	2.1426	3.3822	4.1355	4.2051	6.4029	7.7274	7.5831	6.2102	2.2671		2.3823	4.2111	5.1554
H20	5.5416	6.8303	7.3517	6.8586	5.6765	4.2802	4.3107	3.4176	2.1551	1.0826	2.0820	3.4522	5.7554	7.6130	8.4189	7.7274	5.8829	4.1951	2.3823		2.3525	4.1814
H21	5.5624	6.5160	6.6100	5.7516	4.4633	3.4359	4.2563	4.1513	3.4274	2.0732	1.0836	2.1321	6.1797	7.4756	7.6130	6.4029	4.3220	5.2016	4.2111	2.3525		2.3010
H22	4.5711	5.1217	4.8368	3.7185	2.4319	2.0585	3.4525	4.1194	4.1190	3.3721	2.1094	1.0839	5.4802	6.1797	5.7554	4.2051	2.0605	5.1589	5.1554	4.1814	2.3010

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.404	C1	C2	H14	113.997
C1	C7	C6	125.885	C1	C7	C8	113.758
C2	C1	C7	133.202	C2	C1	H13	112.063
C2	C3	C4	125.500	C2	C3	H15	118.427
C3	C2	H14	117.536	C3	C4	C5	129.345
C3	C4	H16	114.860	C4	C3	H15	116.043
C4	C5	C6	132.830	C4	C5	H17	115.022
C5	C4	H16	115.783	C5	C6	C7	120.324
C5	C6	C12	113.758	C6	C5	H17	112.098
C6	C7	C8	120.324	C6	C12	C11	133.202
C6	C12	H22	114.725	C7	C1	H13	114.725
C7	C6	C12	125.885	C7	C8	C9	132.830
C7	C8	H18	112.098	C8	C9	C10	129.345
C8	C9	H19	115.783	C9	C8	H18	115.022
C9	C10	C11	125.500	C9	C10	H20	116.043
C10	C9	H19	114.860	C10	C11	C12	128.404
C10	C11	H21	117.536	C11	C10	H20	118.427
C11	C12	H22	112.063	C12	C11	H21	113.997

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.176
2	C	-0.107
3	C	-0.129
4	C	-0.091
5	C	-0.180
6	C	0.096
7	C	0.096
8	C	-0.180
9	C	-0.091
10	C	-0.129
11	C	-0.107
12	C	-0.176
13	H	0.110
14	H	0.112
15	H	0.112
16	H	0.116
17	H	0.137
18	H	0.137
19	H	0.116
20	H	0.112
21	H	0.112
22	H	0.110

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	0.224	0.224
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.651	-1.011	0.000
y	-1.011	-62.933	0.000
z	0.000	0.000	-72.082

Traceless
	x	y	z
x	2.857	-1.011	0.000
y	-1.011	5.433	0.000
z	0.000	0.000	-8.290

Polar
3z²-r²	-16.580
x²-y²	-1.718
xy	-1.011
xz	0.000
yz	0.000

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

	x	y	z
x	19.753	-0.021	0.000
y	-0.021	29.317	0.000
z	0.000	0.000	12.560

<r²> (average value of r²) Å²

<r²>	534.359
(<r²>)^1/2	23.116

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)