CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-462.706685
Energy at 298.15K	-462.716502
HF Energy	-462.706685
Nuclear repulsion energy	611.185102

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3064	3.42
2	A	3189	3044	17.67
3	A	3186	3040	1.24
4	A	3168	3023	0.08
5	A	3168	3023	0.31
6	A	1729	1650	2.44
7	A	1674	1598	2.79
8	A	1623	1549	1.30
9	A	1496	1428	0.04
10	A	1461	1394	0.01
11	A	1421	1356	0.77
12	A	1279	1221	0.10
13	A	1263	1206	0.08
14	A	1233	1176	0.35
15	A	1080	1030	0.77
16	A	1006	960	1.36
17	A	998	952	0.06
18	A	981	937	0.01
19	A	906	865	16.50
20	A	897	856	0.11
21	A	829	791	3.47
22	A	788	752	0.84
23	A	733	699	67.34
24	A	663	632	2.62
25	A	584	557	0.06
26	A	427	407	4.51
27	A	389	371	5.10
28	A	361	345	1.42
29	A	296	282	1.68
30	A	127	121	1.01
31	A	68	65	0.02
32	B	3210	3063	64.48
33	B	3190	3044	53.42
34	B	3185	3039	4.45
35	B	3170	3025	5.35
36	B	3167	3022	19.01
37	B	1700	1622	25.27
38	B	1675	1599	88.37
39	B	1603	1530	27.12
40	B	1493	1424	4.13
41	B	1419	1354	5.32
42	B	1349	1287	1.77
43	B	1280	1221	9.04
44	B	1254	1197	0.95
45	B	1149	1096	1.68
46	B	1061	1012	2.47
47	B	1002	956	1.06
48	B	995	950	2.13
49	B	954	911	3.98
50	B	927	885	0.21
51	B	882	841	13.76
52	B	822	785	51.19
53	B	754	720	10.03
54	B	664	634	7.70
55	B	594	567	20.83
56	B	591	564	1.73
57	B	424	404	1.23
58	B	357	341	0.76
59	B	285	272	0.35
60	B	160	153	2.95

Unscaled Zero Point Vibrational Energy (zpe) 39772.3 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 37954.7 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/6-31G**

A	B	C
0.06702	0.02476	0.01955

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	1.068	-0.208
C2	1.137	2.394	-0.612
C3	-0.031	3.035	-0.363
C4	-1.137	2.495	0.387
C5	-1.419	1.200	0.644
C6	-0.736	-0.002	0.140
C7	0.736	0.002	0.140
C8	1.419	-1.200	0.644
C9	1.137	-2.495	0.387
C10	0.031	-3.035	-0.363
C11	-1.137	-2.394	-0.612
C12	-1.512	-1.068	-0.208
H13	2.586	0.882	-0.196
H14	1.918	2.965	-1.109
H15	-0.119	4.072	-0.676
H16	-1.832	3.229	0.792
H17	-2.296	0.999	1.257
H18	2.296	-0.999	1.257
H19	1.832	-3.229	0.792
H20	0.119	-4.072	-0.676
H21	-1.918	-2.965	-1.109
H22	-2.586	-0.882	-0.196

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		1.4359	2.5048	3.0672	3.0557	2.5141	1.3640	2.4247	3.6321	4.3647	4.3780	3.7033	1.0895	2.1386	3.4502	4.1056	4.0814	2.6519	4.4232	5.3461	5.3709	4.5385
C2	1.4359		1.3553	2.4851	3.0877	3.1324	2.5387	3.8174	4.9899	5.5454	5.3000	4.3780	2.1353	1.0882	2.0970	3.3886	4.1502	4.0432	5.8367	6.5456	6.1882	4.9758
C3	2.5048	1.3553		1.4404	2.5108	3.1578	3.1678	4.5880	5.7012	6.0695	5.5454	4.3647	3.3930	2.0890	1.0871	2.1481	3.4493	4.9305	6.6359	7.1150	6.3331	4.6787
C4	3.0672	2.4851	1.4404		1.3501	2.5415	3.1273	4.5003	5.4836	5.7012	4.9899	3.6321	4.0988	3.4340	2.1565	1.0891	2.0834	4.9750	6.4607	6.7700	5.7147	3.7205
C5	3.0557	3.0877	2.5108	1.3501		1.4721	2.5162	3.7171	4.5003	4.5880	3.8174	2.4247	4.1045	4.1624	3.4173	2.0755	1.0890	4.3608	5.4962	5.6482	4.5461	2.5298
C6	2.5141	3.1324	3.1578	2.5415	1.4721		1.4712	2.5162	3.1273	3.1678	2.5387	1.3640	3.4534	4.1721	4.2006	3.4738	2.1648	3.3814	4.1748	4.2376	3.4255	2.0759
C7	1.3640	2.5387	3.1678	3.1273	2.5162	1.4712		1.4721	2.5415	3.1578	3.1324	2.5141	2.0759	3.4255	4.2376	4.1748	3.3814	2.1648	3.4738	4.2006	4.1721	3.4534
C8	2.4247	3.8174	4.5880	4.5003	3.7171	2.5162	1.4721		1.3501	2.5108	3.0877	3.0557	2.5298	4.5461	5.6482	5.4962	4.3608	1.0890	2.0755	3.4173	4.1624	4.1045
C9	3.6321	4.9899	5.7012	5.4836	4.5003	3.1273	2.5415	1.3501		1.4404	2.4851	3.0672	3.7205	5.7147	6.7700	6.4607	4.9750	2.0834	1.0891	2.1565	3.4340	4.0988
C10	4.3647	5.5454	6.0695	5.7012	4.5880	3.1678	3.1578	2.5108	1.4404		1.3553	2.5048	4.6787	6.3331	7.1150	6.6359	4.9305	3.4493	2.1481	1.0871	2.0890	3.3930
C11	4.3780	5.3000	5.5454	4.9899	3.8174	2.5387	3.1324	3.0877	2.4851	1.3553		1.4359	4.9758	6.1882	6.5456	5.8367	4.0432	4.1502	3.3886	2.0970	1.0882	2.1353
C12	3.7033	4.3780	4.3647	3.6321	2.4247	1.3640	2.5141	3.0557	3.0672	2.5048	1.4359		4.5385	5.3709	5.3461	4.4232	2.6519	4.0814	4.1056	3.4502	2.1386	1.0895
H13	1.0895	2.1353	3.3930	4.0988	4.1045	3.4534	2.0759	2.5298	3.7205	4.6787	4.9758	4.5385		2.3702	4.2102	5.0996	5.0952	2.3941	4.2939	5.5544	5.9929	5.4640
H14	2.1386	1.0882	2.0890	3.4340	4.1624	4.1721	3.4255	4.5461	5.7147	6.3331	6.1882	5.3709	2.3702		2.3593	4.2134	5.2180	4.6315	6.4790	7.2758	7.0623	5.9929
H15	3.4502	2.0970	1.0871	2.1565	3.4173	4.2006	4.2376	5.6482	6.7700	7.1150	6.5456	5.3461	4.2102	2.3593		2.4082	4.2330	5.9400	7.6981	8.1474	7.2758	5.5544
H16	4.1056	3.3886	2.1481	1.0891	2.0755	3.4738	4.1748	5.4962	6.4607	6.6359	5.8367	4.4232	5.0996	4.2134	2.4082		2.3246	5.9275	7.4248	7.6981	6.4790	4.2939
H17	4.0814	4.1502	3.4493	2.0834	1.0890	2.1648	3.3814	4.3608	4.9750	4.9305	4.0432	2.6519	5.0952	5.2180	4.2330	2.3246		5.0084	5.9275	5.9400	4.6315	2.3941
H18	2.6519	4.0432	4.9305	4.9750	4.3608	3.3814	2.1648	1.0890	2.0834	3.4493	4.1502	4.0814	2.3941	4.6315	5.9400	5.9275	5.0084		2.3246	4.2330	5.2180	5.0952
H19	4.4232	5.8367	6.6359	6.4607	5.4962	4.1748	3.4738	2.0755	1.0891	2.1481	3.3886	4.1056	4.2939	6.4790	7.6981	7.4248	5.9275	2.3246		2.4082	4.2134	5.0996
H20	5.3461	6.5456	7.1150	6.7700	5.6482	4.2376	4.2006	3.4173	2.1565	1.0871	2.0970	3.4502	5.5544	7.2758	8.1474	7.6981	5.9400	4.2330	2.4082		2.3593	4.2102
H21	5.3709	6.1882	6.3331	5.7147	4.5461	3.4255	4.1721	4.1624	3.4340	2.0890	1.0882	2.1386	5.9929	7.0623	7.2758	6.4790	4.6315	5.2180	4.2134	2.3593		2.3702
H22	4.5385	4.9758	4.6787	3.7205	2.5298	2.0759	3.4534	4.1045	4.0988	3.3930	2.1353	1.0895	5.4640	5.9929	5.5544	4.2939	2.3941	5.0952	5.0996	4.2102	2.3702

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.611	C1	C2	H14	115.137
C1	C7	C6	124.895	C1	C7	C8	117.453
C2	C1	C7	130.095	C2	C1	H13	114.769
C2	C3	C4	125.446	C2	C3	H15	117.900
C3	C2	H14	117.075	C3	C4	C5	128.230
C3	C4	H16	115.558	C4	C3	H15	116.433
C4	C5	C6	128.405	C4	C5	H17	116.929
C5	C4	H16	116.211	C5	C6	C7	117.500
C5	C6	C12	117.453	C6	C5	H17	114.572
C6	C7	C8	117.500	C6	C12	C11	130.095
C6	C12	H22	115.125	C7	C1	H13	115.125
C7	C6	C12	124.895	C7	C8	C9	128.405
C7	C8	H18	114.572	C8	C9	C10	128.230
C8	C9	H19	116.211	C9	C8	H18	116.929
C9	C10	C11	125.446	C9	C10	H20	116.433
C10	C9	H19	115.558	C10	C11	C12	127.611
C10	C11	H21	117.075	C11	C10	H20	117.900
C11	C12	H22	114.769	C12	C11	H21	115.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	C	-0.107
3	C	-0.137
4	C	-0.102
5	C	-0.165
6	C	0.069
7	C	0.069
8	C	-0.165
9	C	-0.102
10	C	-0.137
11	C	-0.107
12	C	-0.178
13	H	0.117
14	H	0.124
15	H	0.122
16	H	0.125
17	H	0.133
18	H	0.133
19	H	0.125
20	H	0.122
21	H	0.124
22	H	0.117

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	0.287	0.287
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.683	-0.851	0.000
y	-0.851	-61.026	0.000
z	0.000	0.000	-72.289

Traceless
	x	y	z
x	3.974	-0.851	0.000
y	-0.851	6.460	0.000
z	0.000	0.000	-10.435

Polar
3z²-r²	-20.869
x²-y²	-1.657
xy	-0.851
xz	0.000
yz	0.000

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

	x	y	z
x	19.053	0.156	0.000
y	0.156	30.784	0.000
z	0.000	0.000	8.910

<r²> (average value of r²) Å²

<r²>	549.510
(<r²>)^1/2	23.442

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)