CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-462.607038
Energy at 298.15K	-462.616459
HF Energy	-462.607038
Nuclear repulsion energy	605.544285

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3068	2.46
2	A	3095	3044	16.54
3	A	3093	3042	0.40
4	A	3075	3024	0.25
5	A	3073	3022	0.14
6	A	1652	1625	1.30
7	A	1596	1569	2.71
8	A	1513	1488	1.12
9	A	1451	1427	0.19
10	A	1433	1409	0.00
11	A	1383	1361	0.51
12	A	1251	1230	0.22
13	A	1237	1216	0.02
14	A	1209	1189	0.42
15	A	1054	1037	0.72
16	A	972	956	0.83
17	A	950	934	0.46
18	A	939	923	0.01
19	A	873	859	2.61
20	A	857	843	14.25
21	A	792	778	2.71
22	A	758	746	0.73
23	A	708	696	71.68
24	A	632	622	2.53
25	A	566	557	0.26
26	A	408	401	4.13
27	A	381	375	4.11
28	A	354	348	2.22
29	A	292	288	2.26
30	A	119	117	0.93
31	A	60	59	0.05
32	B	3119	3068	68.59
33	B	3096	3045	70.82
34	B	3091	3040	7.61
35	B	3076	3025	2.67
36	B	3072	3022	23.40
37	B	1628	1601	42.64
38	B	1602	1576	107.74
39	B	1537	1511	56.33
40	B	1454	1430	11.45
41	B	1386	1364	7.67
42	B	1322	1300	3.44
43	B	1261	1240	17.28
44	B	1222	1202	0.65
45	B	1120	1101	3.18
46	B	1035	1018	4.26
47	B	951	936	3.83
48	B	944	928	1.05
49	B	926	911	6.52
50	B	891	877	0.20
51	B	848	834	11.36
52	B	798	785	45.67
53	B	725	713	7.60
54	B	644	634	5.06
55	B	584	574	20.51
56	B	560	550	1.67
57	B	416	409	0.84
58	B	344	339	0.67
59	B	280	276	0.52
60	B	153	150	3.07

Unscaled Zero Point Vibrational Energy (zpe) 38488.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 37853.6 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 PBEPBEultrafine/6-31G*

A	B	C
0.06682	0.02418	0.01882

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.523	1.106	-0.188
C2	1.171	2.456	-0.529
C3	-0.022	3.099	-0.316
C4	-1.171	2.520	0.336
C5	-1.452	1.204	0.565
C6	-0.737	-0.008	0.117
C7	0.737	0.008	0.117
C8	1.452	-1.204	0.565
C9	1.171	-2.520	0.336
C10	0.022	-3.099	-0.316
C11	-1.171	-2.456	-0.529
C12	-1.523	-1.106	-0.188
H13	2.603	0.905	-0.191
H14	1.989	3.054	-0.950
H15	-0.088	4.160	-0.579
H16	-1.919	3.238	0.698
H17	-2.381	0.994	1.112
H18	2.381	-0.994	1.112
H19	1.919	-3.238	0.698
H20	0.088	-4.160	-0.579
H21	-1.989	-3.054	-0.950
H22	-2.603	-0.905	-0.191

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		1.4364	2.5246	3.0875	3.0711	2.5382	1.3848	2.4308	3.6811	4.4665	4.4789	3.7650	1.0983	2.1432	3.4753	4.1449	4.1167	2.6144	4.4512	5.4722	5.4977	4.5905
C2	1.4364		1.3711	2.4969	3.1056	3.1822	2.5689	3.8306	5.0511	5.6760	5.4412	4.4789	2.1382	1.0976	2.1192	3.4153	4.1768	4.0076	5.8727	6.7042	6.3657	5.0648
C3	2.5246	1.3711		1.4422	2.5322	3.2170	3.2117	4.6327	5.7810	6.1972	5.6760	4.4665	3.4228	2.1086	1.0957	2.1560	3.4693	4.9558	6.7043	7.2643	6.4907	4.7654
C4	3.0875	2.4969	1.4422		1.3654	2.5746	3.1622	4.5613	5.5581	5.7810	5.0511	3.6811	4.1386	3.4528	2.1674	1.0982	2.0970	5.0563	6.5450	6.8595	5.7795	3.7503
C5	3.0711	3.1056	2.5322	1.3654		1.4770	2.5347	3.7733	4.5613	4.6327	3.8306	2.4308	4.1361	4.1906	3.4507	2.0910	1.0981	4.4526	5.5783	5.6972	4.5517	2.5188
C6	2.5382	3.1822	3.2170	2.5746	1.4770		1.4738	2.5347	3.1622	3.2117	2.5689	1.3848	3.4762	4.2362	4.2752	3.5030	2.1672	3.4181	4.2220	4.2903	3.4623	2.0935
C7	1.3848	2.5689	3.2117	3.1622	2.5347	1.4738		1.4770	2.5746	3.2170	3.1822	2.5382	2.0935	3.4623	4.2903	4.2220	3.4181	2.1672	3.5030	4.2752	4.2362	3.4762
C8	2.4308	3.8306	4.6327	4.5613	3.7733	2.5347	1.4770		1.3654	2.5322	3.1056	3.0711	2.5188	4.5517	5.6972	5.5783	4.4526	1.0981	2.0910	3.4507	4.1906	4.1361
C9	3.6811	5.0511	5.7810	5.5581	4.5613	3.1622	2.5746	1.3654		1.4422	2.4969	3.0875	3.7503	5.7795	6.8595	6.5450	5.0563	2.0970	1.0982	2.1674	3.4528	4.1386
C10	4.4665	5.6760	6.1972	5.7810	4.6327	3.2117	3.2170	2.5322	1.4422		1.3711	2.5246	4.7654	6.4907	7.2643	6.7043	4.9558	3.4693	2.1560	1.0957	2.1086	3.4228
C11	4.4789	5.4412	5.6760	5.0511	3.8306	2.5689	3.1822	3.1056	2.4969	1.3711		1.4364	5.0648	6.3657	6.7042	5.8727	4.0076	4.1768	3.4153	2.1192	1.0976	2.1382
C12	3.7650	4.4789	4.4665	3.6811	2.4308	1.3848	2.5382	3.0711	3.0875	2.5246	1.4364		4.5905	5.4977	5.4722	4.4512	2.6144	4.1167	4.1449	3.4753	2.1432	1.0983
H13	1.0983	2.1382	3.4228	4.1386	4.1361	3.4762	2.0935	2.5188	3.7503	4.7654	5.0648	4.5905		2.3606	4.2413	5.1655	5.1524	2.3136	4.2924	5.6686	6.1107	5.5120
H14	2.1432	1.0976	2.1086	3.4528	4.1906	4.2362	3.4623	4.5517	5.7795	6.4907	6.3657	5.4977	2.3606		2.3822	4.2453	5.2530	4.5600	6.5051	7.4699	7.2897	6.1107
H15	3.4753	2.1192	1.0957	2.1674	3.4507	4.2752	4.2903	5.6972	6.8595	7.2643	6.7042	5.4722	4.2413	2.3822		2.4152	4.2593	5.9598	7.7713	8.3222	7.4699	5.6686
H16	4.1449	3.4153	2.1560	1.0982	2.0910	3.5030	4.2220	5.5783	6.5450	6.7043	5.8727	4.4512	5.1655	4.2453	2.4152		2.3283	6.0473	7.5279	7.7713	6.5051	4.2924
H17	4.1167	4.1768	3.4693	2.0970	1.0981	2.1672	3.4181	4.4526	5.0563	4.9558	4.0076	2.6144	5.1524	5.2530	4.2593	2.3283		5.1603	6.0473	5.9598	4.5600	2.3136
H18	2.6144	4.0076	4.9558	5.0563	4.4526	3.4181	2.1672	1.0981	2.0970	3.4693	4.1768	4.1167	2.3136	4.5600	5.9598	6.0473	5.1603		2.3283	4.2593	5.2530	5.1524
H19	4.4512	5.8727	6.7043	6.5450	5.5783	4.2220	3.5030	2.0910	1.0982	2.1560	3.4153	4.1449	4.2924	6.5051	7.7713	7.5279	6.0473	2.3283		2.4152	4.2453	5.1655
H20	5.4722	6.7042	7.2643	6.8595	5.6972	4.2903	4.2752	3.4507	2.1674	1.0957	2.1192	3.4753	5.6686	7.4699	8.3222	7.7713	5.9598	4.2593	2.4152		2.3822	4.2413
H21	5.4977	6.3657	6.4907	5.7795	4.5517	3.4623	4.2362	4.1906	3.4528	2.1086	1.0976	2.1432	6.1107	7.2897	7.4699	6.5051	4.5600	5.2530	4.2453	2.3822		2.3606
H22	4.5905	5.0648	4.7654	3.7503	2.5188	2.0935	3.4762	4.1361	4.1386	3.4228	2.1382	1.0983	5.5120	6.1107	5.6686	4.2924	2.3136	5.1524	5.1655	4.2413	2.3606

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.101	C1	C2	H14	114.855
C1	C7	C6	125.195	C1	C7	C8	116.258
C2	C1	C7	131.159	C2	C1	H13	114.376
C2	C3	C4	125.118	C2	C3	H15	118.009
C3	C2	H14	116.899	C3	C4	C5	128.799
C3	C4	H16	115.475	C4	C3	H15	116.647
C4	C5	C6	129.815	C4	C5	H17	116.270
C5	C4	H16	115.726	C5	C6	C7	118.404
C5	C6	C12	116.258	C6	C5	H17	113.802
C6	C7	C8	118.404	C6	C12	C11	131.159
C6	C12	H22	114.450	C7	C1	H13	114.450
C7	C6	C12	125.195	C7	C8	C9	129.815
C7	C8	H18	113.802	C8	C9	C10	128.799
C8	C9	H19	115.726	C9	C8	H18	116.270
C9	C10	C11	125.118	C9	C10	H20	116.647
C10	C9	H19	115.475	C10	C11	C12	128.101
C10	C11	H21	116.899	C11	C10	H20	118.009
C11	C12	H22	114.376	C12	C11	H21	114.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.228
2	C	-0.122
3	C	-0.152
4	C	-0.120
5	C	-0.208
6	C	0.125
7	C	0.125
8	C	-0.208
9	C	-0.120
10	C	-0.152
11	C	-0.122
12	C	-0.228
13	H	0.134
14	H	0.140
15	H	0.138
16	H	0.143
17	H	0.150
18	H	0.150
19	H	0.143
20	H	0.138
21	H	0.140
22	H	0.134

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	0.269	0.269
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.485	-0.797	0.000
y	-0.797	-61.105	0.000
z	0.000	0.000	-73.035

Traceless
	x	y	z
x	4.585	-0.797	0.000
y	-0.797	6.655	0.000
z	0.000	0.000	-11.240

Polar
3z²-r²	-22.481
x²-y²	-1.380
xy	-0.797
xz	0.000
yz	0.000

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

	x	y	z
x	20.124	0.127	0.000
y	0.127	33.753	0.000
z	0.000	0.000	8.289

<r²> (average value of r²) Å²

<r²>	563.779
(<r²>)^1/2	23.744

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)