CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-462.651874
Energy at 298.15K	-462.661707
HF Energy	-462.651874
Nuclear repulsion energy	611.282680

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3064	2.99
2	A	3196	3046	20.29
3	A	3190	3041	0.31
4	A	3174	3026	0.06
5	A	3172	3023	0.40
6	A	1736	1654	2.59
7	A	1681	1602	2.76
8	A	1633	1556	1.14
9	A	1504	1433	0.04
10	A	1470	1401	0.02
11	A	1430	1363	0.88
12	A	1287	1226	0.08
13	A	1271	1211	0.09
14	A	1237	1179	0.37
15	A	1083	1032	0.80
16	A	1007	960	1.44
17	A	999	952	0.05
18	A	982	936	0.01
19	A	909	866	17.50
20	A	899	857	0.06
21	A	831	792	3.51
22	A	789	752	0.68
23	A	733	699	70.53
24	A	665	634	2.67
25	A	583	556	0.06
26	A	428	408	4.41
27	A	389	370	5.48
28	A	361	344	1.34
29	A	295	281	1.76
30	A	127	121	1.08
31	A	68	65	0.01
32	B	3214	3063	70.92
33	B	3196	3046	54.90
34	B	3189	3040	4.95
35	B	3175	3027	1.24
36	B	3171	3023	21.88
37	B	1706	1626	22.18
38	B	1682	1603	84.92
39	B	1609	1533	23.01
40	B	1502	1431	3.56
41	B	1429	1362	4.82
42	B	1357	1293	1.56
43	B	1287	1227	8.12
44	B	1261	1202	0.98
45	B	1153	1099	1.65
46	B	1062	1013	2.33
47	B	1002	955	0.86
48	B	996	949	2.14
49	B	957	912	3.60
50	B	930	886	0.33
51	B	883	841	14.06
52	B	823	784	52.58
53	B	755	719	11.23
54	B	665	634	8.32
55	B	595	567	14.99
56	B	592	564	7.37
57	B	424	404	1.29
58	B	358	341	0.80
59	B	284	271	0.34
60	B	160	152	2.92

Unscaled Zero Point Vibrational Energy (zpe) 39878.1 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 38007.9 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 PBE1PBE/6-31G**

A	B	C
0.06688	0.02479	0.01962

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	1.063	-0.211
C2	1.133	2.386	-0.624
C3	-0.033	3.028	-0.370
C4	-1.133	2.495	0.393
C5	-1.415	1.201	0.657
C6	-0.736	-0.001	0.145
C7	0.736	0.001	0.145
C8	1.415	-1.201	0.657
C9	1.133	-2.495	0.393
C10	0.033	-3.028	-0.370
C11	-1.133	-2.386	-0.624
C12	-1.513	-1.063	-0.211
H13	2.587	0.879	-0.199
H14	1.912	2.954	-1.132
H15	-0.125	4.064	-0.691
H16	-1.822	3.233	0.804
H17	-2.285	1.001	1.282
H18	2.285	-1.001	1.282
H19	1.822	-3.233	0.804
H20	0.125	-4.064	-0.691
H21	-1.912	-2.954	-1.132
H22	-2.587	-0.879	-0.199

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	2.5053	3.0683	3.0569	2.5131	1.3631	2.4268	3.6289	4.3537	4.3671	3.6981	1.0901	2.1402	3.4516	4.1055	4.0811	2.6621	4.4249	5.3332	5.3581	4.5366
C2	1.4370		1.3554	2.4864	3.0886	3.1280	2.5372	3.8195	4.9860	5.5310	5.2835	4.3671	2.1371	1.0890	2.0976	3.3891	4.1514	4.0539	5.8382	6.5288	6.1679	4.9682
C3	2.5053	1.3554		1.4412	2.5105	3.1521	3.1653	4.5868	5.6962	6.0568	5.5310	4.3537	3.3935	2.0902	1.0878	2.1491	3.4508	4.9335	6.6345	7.1009	6.3158	4.6708
C4	3.0683	2.4864	1.4412		1.3501	2.5396	3.1261	4.4968	5.4800	5.6962	4.9860	3.6289	4.0989	3.4362	2.1572	1.0896	2.0850	4.9693	6.4577	6.7654	5.7111	3.7210
C5	3.0569	3.0886	2.5105	1.3501		1.4728	2.5157	3.7121	4.4968	4.5868	3.8195	2.4268	4.1053	4.1640	3.4171	2.0771	1.0896	4.3509	5.4915	5.6484	4.5505	2.5359
C6	2.5131	3.1280	3.1521	2.5396	1.4728		1.4717	2.5157	3.1261	3.1653	2.5372	1.3631	3.4546	4.1677	4.1946	3.4744	2.1675	3.3791	4.1735	4.2358	3.4247	2.0772
C7	1.3631	2.5372	3.1653	3.1261	2.5157	1.4717		1.4728	2.5396	3.1521	3.1280	2.5131	2.0772	3.4247	4.2358	4.1735	3.3791	2.1675	3.4744	4.1946	4.1677	3.4546
C8	2.4268	3.8195	4.5868	4.4968	3.7121	2.5157	1.4728		1.3501	2.5105	3.0886	3.0569	2.5359	4.5505	5.6484	5.4915	4.3509	1.0896	2.0771	3.4171	4.1640	4.1053
C9	3.6289	4.9860	5.6962	5.4800	4.4968	3.1261	2.5396	1.3501		1.4412	2.4864	3.0683	3.7210	5.7111	6.7654	6.4577	4.9693	2.0850	1.0896	2.1572	3.4362	4.0989
C10	4.3537	5.5310	6.0568	5.6962	4.5868	3.1653	3.1521	2.5105	1.4412		1.3554	2.5053	4.6708	6.3158	7.1009	6.6345	4.9335	3.4508	2.1491	1.0878	2.0902	3.3935
C11	4.3671	5.2835	5.5310	4.9860	3.8195	2.5372	3.1280	3.0886	2.4864	1.3554		1.4370	4.9682	6.1679	6.5288	5.8382	4.0539	4.1514	3.3891	2.0976	1.0890	2.1371
C12	3.6981	4.3671	4.3537	3.6289	2.4268	1.3631	2.5131	3.0569	3.0683	2.5053	1.4370		4.5366	5.3581	5.3332	4.4249	2.6621	4.0811	4.1055	3.4516	2.1402	1.0901
H13	1.0901	2.1371	3.3935	4.0989	4.1053	3.4546	2.0772	2.5359	3.7210	4.6708	4.9682	4.5366		2.3732	4.2118	5.0974	5.0935	2.4120	4.3004	5.5438	5.9830	5.4645
H14	2.1402	1.0890	2.0902	3.4362	4.1640	4.1677	3.4247	4.5505	5.7111	6.3158	6.1679	5.3581	2.3732		2.3609	4.2148	5.2202	4.6483	6.4825	7.2546	7.0363	5.9830
H15	3.4516	2.0976	1.0878	2.1572	3.4171	4.1946	4.2358	5.6484	6.7654	7.1009	6.5288	5.3332	4.2118	2.3609		2.4093	4.2353	5.9456	7.6979	8.1312	7.2546	5.5438
H16	4.1055	3.3891	2.1491	1.0896	2.0771	3.4744	4.1735	5.4915	6.4577	6.6345	5.8382	4.4249	5.0974	4.2148	2.4093		2.3286	5.9177	7.4213	7.6979	6.4825	4.3004
H17	4.0811	4.1514	3.4508	2.0850	1.0896	2.1675	3.3791	4.3509	4.9693	4.9335	4.0539	2.6621	5.0935	5.2202	4.2353	2.3286		4.9893	5.9177	5.9456	4.6483	2.4120
H18	2.6621	4.0539	4.9335	4.9693	4.3509	3.3791	2.1675	1.0896	2.0850	3.4508	4.1514	4.0811	2.4120	4.6483	5.9456	5.9177	4.9893		2.3286	4.2353	5.2202	5.0935
H19	4.4249	5.8382	6.6345	6.4577	5.4915	4.1735	3.4744	2.0771	1.0896	2.1491	3.3891	4.1055	4.3004	6.4825	7.6979	7.4213	5.9177	2.3286		2.4093	4.2148	5.0974
H20	5.3332	6.5288	7.1009	6.7654	5.6484	4.2358	4.1946	3.4171	2.1572	1.0878	2.0976	3.4516	5.5438	7.2546	8.1312	7.6979	5.9456	4.2353	2.4093		2.3609	4.2118
H21	5.3581	6.1679	6.3158	5.7111	4.5505	3.4247	4.1677	4.1640	3.4362	2.0902	1.0890	2.1402	5.9830	7.0363	7.2546	6.4825	4.6483	5.2202	4.2148	2.3609		2.3732
H22	4.5366	4.9682	4.6708	3.7210	2.5359	2.0772	3.4546	4.1053	4.0989	3.3935	2.1371	1.0901	5.4645	5.9830	5.5438	4.3004	2.4120	5.0935	5.0974	4.2118	2.3732

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.557	C1	C2	H14	115.137
C1	C7	C6	124.838	C1	C7	C8	117.637
C2	C1	C7	129.925	C2	C1	H13	114.794
C2	C3	C4	125.495	C2	C3	H15	117.896
C3	C2	H14	117.125	C3	C4	C5	128.136
C3	C4	H16	115.548	C4	C3	H15	116.386
C4	C5	C6	128.169	C4	C5	H17	117.031
C5	C4	H16	116.316	C5	C6	C7	117.377
C5	C6	C12	117.637	C6	C5	H17	114.708
C6	C7	C8	117.377	C6	C12	C11	129.925
C6	C12	H22	115.271	C7	C1	H13	115.271
C7	C6	C12	124.838	C7	C8	C9	128.169
C7	C8	H18	114.708	C8	C9	C10	128.136
C8	C9	H19	116.316	C9	C8	H18	117.031
C9	C10	C11	125.495	C9	C10	H20	116.386
C10	C9	H19	115.548	C10	C11	C12	127.557
C10	C11	H21	117.125	C11	C10	H20	117.896
C11	C12	H22	114.794	C12	C11	H21	115.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.239
2	C	-0.152
3	C	-0.182
4	C	-0.145
5	C	-0.221
6	C	0.090
7	C	0.090
8	C	-0.221
9	C	-0.145
10	C	-0.182
11	C	-0.152
12	C	-0.239
13	H	0.165
14	H	0.169
15	H	0.168
16	H	0.171
17	H	0.179
18	H	0.179
19	H	0.171
20	H	0.168
21	H	0.169
22	H	0.165

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	0.293	0.293
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.592	-0.867	0.000
y	-0.867	-60.827	0.000
z	0.000	0.000	-72.271

Traceless
	x	y	z
x	3.957	-0.867	0.000
y	-0.867	6.605	0.000
z	0.000	0.000	-10.562

Polar
3z²-r²	-21.124
x²-y²	-1.765
xy	-0.867
xz	0.000
yz	0.000

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

	x	y	z
x	18.816	0.130	0.000
y	0.130	30.313	0.000
z	0.000	0.000	8.909

<r²> (average value of r²) Å²

<r²>	548.536
(<r²>)^1/2	23.421

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)