CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-463.198328
Energy at 298.15K	-463.208320
HF Energy	-463.198328
Nuclear repulsion energy	615.874843

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3061	3.11
2	A	3187	3048	17.71
3	A	3177	3039	2.60
4	A	3164	3026	0.13
5	A	3163	3025	0.31
6	A	1737	1662	3.30
7	A	1685	1612	3.73
8	A	1650	1578	0.18
9	A	1489	1424	0.01
10	A	1451	1388	0.16
11	A	1420	1358	1.22
12	A	1275	1220	0.00
13	A	1261	1206	0.03
14	A	1221	1168	0.46
15	A	1069	1023	1.22
16	A	1029	985	0.22
17	A	1018	973	0.80
18	A	970	928	0.45
19	A	919	879	12.73
20	A	905	866	0.92
21	A	844	807	2.64
22	A	791	756	0.09
23	A	731	699	66.39
24	A	675	646	3.10
25	A	585	560	0.09
26	A	443	424	6.26
27	A	391	374	5.33
28	A	355	339	0.65
29	A	289	276	1.85
30	A	132	126	1.26
31	A	81	78	0.00
32	B	3199	3060	60.34
33	B	3187	3049	40.56
34	B	3176	3038	1.91
35	B	3165	3028	7.66
36	B	3162	3025	9.31
37	B	1704	1630	20.91
38	B	1688	1614	30.92
39	B	1607	1538	13.11
40	B	1487	1423	1.44
41	B	1420	1358	2.13
42	B	1351	1292	0.78
43	B	1270	1215	2.40
44	B	1256	1201	1.95
45	B	1137	1088	1.78
46	B	1052	1006	2.00
47	B	1028	983	0.04
48	B	1015	971	2.09
49	B	954	913	2.85
50	B	937	896	0.36
51	B	879	841	14.74
52	B	822	786	46.67
53	B	756	724	21.35
54	B	673	644	13.18
55	B	608	582	6.61
56	B	587	562	14.52
57	B	424	405	1.36
58	B	368	352	1.70
59	B	284	272	0.50
60	B	165	158	1.69

Unscaled Zero Point Vibrational Energy (zpe) 39830.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 38102.0 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 wB97X-D/aug-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/aug-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	-0.323
C3	-0.037	-3.140	-0.190
C4	1.209	-2.519	0.206
C5	1.510	-1.221	0.323
C6	0.739	0.015	0.077
C7	-0.739	-0.015	0.077
C8	-1.510	1.221	0.323
C9	-1.209	2.519	0.206
C10	0.037	3.140	-0.190
C11	1.209	2.512	-0.323
C12	1.511	1.115	-0.095
H13	-2.579	-0.926	-0.078
H14	-2.071	-3.111	-0.592
H15	-0.004	-4.209	-0.357
H16	2.016	-3.211	0.418
H17	2.532	-1.013	0.618
H18	-2.532	1.013	0.618
H19	-2.016	3.211	0.418
H20	0.004	4.209	-0.357
H21	2.071	3.111	-0.592
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		1.4476	2.5069	3.0765	3.0523	2.5240	1.3545	2.3730	3.6586	4.5286	4.5391	3.7557	1.0839	2.1322	3.4520	4.1353	4.1072	2.4652	4.3852	5.5412	5.5620	4.5710
C2	1.4476		1.3363	2.4755	3.0786	3.2156	2.5719	3.8006	5.0587	5.7892	5.5754	4.5391	2.1092	1.0835	2.0818	3.3822	4.1388	3.8807	5.8269	6.8295	6.5152	5.1215
C3	2.5069	1.3363		1.4477	2.5177	3.2599	3.2141	4.6320	5.7928	6.2805	5.7892	4.5286	3.3720	2.0731	1.0825	2.1425	3.4321	4.9117	6.6800	7.3510	6.6093	4.8365
C4	3.0765	2.4755	1.4477		1.3373	2.5805	3.1757	4.6262	5.5886	5.7928	5.0587	3.6586	4.1188	3.4272	2.1552	1.0839	2.0466	5.1618	6.5790	6.8584	5.7514	3.7187
C5	3.0523	3.0786	2.5177	1.3373		1.4777	2.5648	3.8850	4.6262	4.6320	3.8006	2.3730	4.1192	4.1512	3.4177	2.0552	1.0840	4.6285	5.6651	5.6764	4.4634	2.4321
C6	2.5240	3.2156	3.2599	2.5805	1.4777		1.4790	2.5648	3.1757	3.2141	2.5719	1.3545	3.4524	4.2562	4.3106	3.4862	2.1365	3.4631	4.2338	4.2801	3.4360	2.0586
C7	1.3545	2.5719	3.2141	3.1757	2.5648	1.4790		1.4777	2.5805	3.2599	3.2156	2.5240	2.0586	3.4360	4.2801	4.2338	3.4631	2.1365	3.4862	4.3106	4.2562	3.4524
C8	2.3730	3.8006	4.6320	4.6262	3.8850	2.5648	1.4777		1.3373	2.5177	3.0786	3.0523	2.4321	4.4634	5.6764	5.6651	4.6285	1.0840	2.0552	3.4177	4.1512	4.1192
C9	3.6586	5.0587	5.7928	5.5886	4.6262	3.1757	2.5805	1.3373		1.4477	2.4755	3.0765	3.7187	5.7514	6.8584	6.5790	5.1618	2.0466	1.0839	2.1552	3.4272	4.1188
C10	4.5286	5.7892	6.2805	5.7928	4.6320	3.2141	3.2599	2.5177	1.4477		1.3363	2.5069	4.8365	6.6093	7.3510	6.6800	4.9117	3.4321	2.1425	1.0825	2.0731	3.3720
C11	4.5391	5.5754	5.7892	5.0587	3.8006	2.5719	3.2156	3.0786	2.4755	1.3363		1.4476	5.1215	6.5152	6.8295	5.8269	3.8807	4.1388	3.3822	2.0818	1.0835	2.1092
C12	3.7557	4.5391	4.5286	3.6586	2.3730	1.3545	2.5240	3.0523	3.0765	2.5069	1.4476		4.5710	5.5620	5.5412	4.3852	2.4652	4.1072	4.1353	3.4520	2.1322	1.0839
H13	1.0839	2.1092	3.3720	4.1188	4.1192	3.4524	2.0586	2.4321	3.7187	4.8365	5.1215	4.5710		2.3010	4.1811	5.1552	5.1588	2.0612	4.2051	5.7551	6.1793	5.4800
H14	2.1322	1.0835	2.0731	3.4272	4.1512	4.2562	3.4360	4.4634	5.7514	6.6093	6.5152	5.5620	2.3010		2.3521	4.2110	5.2014	4.3227	6.4027	7.6121	7.4746	6.1793
H15	3.4520	2.0818	1.0825	2.1552	3.4177	4.3106	4.2801	5.6764	6.8584	7.3510	6.8295	5.5412	4.1811	2.3521		2.3826	4.1950	5.8832	7.7271	8.4180	7.6121	5.7551
H16	4.1353	3.3822	2.1425	1.0839	2.0552	3.4862	4.2338	5.6651	6.5790	6.6800	5.8269	4.3852	5.1552	4.2110	2.3826		2.2668	6.2105	7.5831	7.7271	6.4027	4.2051
H17	4.1072	4.1388	3.4321	2.0466	1.0840	2.1365	3.4631	4.6285	5.1618	4.9117	3.8807	2.4652	5.1588	5.2014	4.1950	2.2668		5.4547	6.2105	5.8832	4.3227	2.0612
H18	2.4652	3.8807	4.9117	5.1618	4.6285	3.4631	2.1365	1.0840	2.0466	3.4321	4.1388	4.1072	2.0612	4.3227	5.8832	6.2105	5.4547		2.2668	4.1950	5.2014	5.1588
H19	4.3852	5.8269	6.6800	6.5790	5.6651	4.2338	3.4862	2.0552	1.0839	2.1425	3.3822	4.1353	4.2051	6.4027	7.7271	7.5831	6.2105	2.2668		2.3826	4.2110	5.1552
H20	5.5412	6.8295	7.3510	6.8584	5.6764	4.2801	4.3106	3.4177	2.1552	1.0825	2.0818	3.4520	5.7551	7.6121	8.4180	7.7271	5.8832	4.1950	2.3826		2.3521	4.1811
H21	5.5620	6.5152	6.6093	5.7514	4.4634	3.4360	4.2562	4.1512	3.4272	2.0731	1.0835	2.1322	6.1793	7.4746	7.6121	6.4027	4.3227	5.2014	4.2110	2.3521		2.3010
H22	4.5710	5.1215	4.8365	3.7187	2.4321	2.0586	3.4524	4.1192	4.1188	3.3720	2.1092	1.0839	5.4800	6.1793	5.7551	4.2051	2.0612	5.1588	5.1552	4.1811	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	128.400	C1	C2	H14	114.014
C1	C7	C6	125.885	C1	C7	C8	113.761
C2	C1	C7	133.203	C2	C1	H13	112.053
C2	C3	C4	125.498	C2	C3	H15	118.413
C3	C2	H14	117.524	C3	C4	C5	129.341
C3	C4	H16	114.869	C4	C3	H15	116.059
C4	C5	C6	132.830	C4	C5	H17	115.008
C5	C4	H16	115.777	C5	C6	C7	120.323
C5	C6	C12	113.761	C6	C5	H17	112.111
C6	C7	C8	120.323	C6	C12	C11	133.203
C6	C12	H22	114.734	C7	C1	H13	114.734
C7	C6	C12	125.885	C7	C8	C9	132.830
C7	C8	H18	112.111	C8	C9	C10	129.341
C8	C9	H19	115.777	C9	C8	H18	115.008
C9	C10	C11	125.498	C9	C10	H20	116.059
C10	C9	H19	114.869	C10	C11	C12	128.400
C10	C11	H21	117.524	C11	C10	H20	118.413
C11	C12	H22	112.053	C12	C11	H21	114.014

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.111
2	C	-0.501
3	C	-0.390
4	C	-0.526
5	C	-0.655
6	C	1.274
7	C	1.274
8	C	-0.655
9	C	-0.526
10	C	-0.390
11	C	-0.501
12	C	-1.111
13	H	0.318
14	H	0.346
15	H	0.498
16	H	0.444
17	H	0.304
18	H	0.304
19	H	0.444
20	H	0.498
21	H	0.346
22	H	0.318

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	0.216	0.216
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.954	-1.037	0.000
y	-1.037	-63.413	0.000
z	0.000	0.000	-72.572

Traceless
	x	y	z
x	3.039	-1.037	0.000
y	-1.037	5.350	0.000
z	0.000	0.000	-8.389

Polar
3z²-r²	-16.778
x²-y²	-1.541
xy	-1.037
xz	0.000
yz	0.000

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

	x	y	z
x	20.841	0.117	0.000
y	0.117	30.492	0.000
z	0.000	0.000	14.566

<r²> (average value of r²) Å²

<r²>	534.582
(<r²>)^1/2	23.121

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: wB97X-D/aug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C12H10 (Heptalene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)