CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-460.503293
Energy at 298.15K	-460.513283
HF Energy	-460.503293
Nuclear repulsion energy	615.089972

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3051	3.10
2	A	3207	3039	17.81
3	A	3195	3029	3.38
4	A	3186	3019	0.20
5	A	3182	3015	0.08
6	A	1745	1654	6.20
7	A	1694	1606	1.42
8	A	1652	1566	0.04
9	A	1515	1436	0.00
10	A	1475	1398	1.31
11	A	1454	1378	2.29
12	A	1326	1257	0.32
13	A	1303	1235	0.01
14	A	1228	1164	0.21
15	A	1070	1015	0.74
16	A	1048	993	0.56
17	A	1037	983	0.45
18	A	967	916	0.22
19	A	938	889	21.47
20	A	924	876	0.35
21	A	857	812	1.42
22	A	803	761	0.00
23	A	744	705	88.79
24	A	683	647	2.24
25	A	584	554	0.02
26	A	452	428	3.49
27	A	394	374	7.01
28	A	356	337	1.39
29	A	281	266	2.35
30	A	131	125	1.35
31	A	83	78	0.14
32	B	3218	3050	51.59
33	B	3207	3039	30.38
34	B	3195	3028	4.07
35	B	3187	3021	7.11
36	B	3181	3015	3.51
37	B	1712	1623	5.15
38	B	1699	1611	41.19
39	B	1609	1525	7.94
40	B	1517	1438	3.95
41	B	1464	1388	4.14
42	B	1388	1315	0.80
43	B	1323	1254	0.41
44	B	1300	1232	2.44
45	B	1140	1080	1.30
46	B	1058	1003	1.12
47	B	1046	991	0.20
48	B	1034	980	0.95
49	B	973	922	2.55
50	B	937	889	0.18
51	B	897	850	17.41
52	B	829	786	48.94
53	B	755	716	41.62
54	B	671	636	6.89
55	B	612	580	2.54
56	B	582	552	16.61
57	B	431	409	2.09
58	B	375	355	2.27
59	B	283	268	0.32
60	B	163	155	1.84

Unscaled Zero Point Vibrational Energy (zpe) 40258.6 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 38157.1 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/3-21G*

A	B	C
0.06530	0.02540	0.02092

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.519	-1.120	-0.100
C2	-1.214	-2.522	-0.323
C3	-0.037	-3.152	-0.186
C4	1.214	-2.531	0.210
C5	1.518	-1.229	0.324
C6	0.743	0.015	0.071
C7	-0.743	-0.015	0.071
C8	-1.518	1.229	0.324
C9	-1.214	2.531	0.210
C10	0.037	3.152	-0.186
C11	1.214	2.522	-0.323
C12	1.519	1.120	-0.100
H13	-2.591	-0.937	-0.085
H14	-2.080	-3.120	-0.593
H15	0.000	-4.225	-0.350
H16	2.017	-3.232	0.425
H17	2.540	-1.013	0.625
H18	-2.540	1.013	0.625
H19	-2.017	3.232	0.425
H20	-0.000	4.225	-0.350
H21	2.080	3.120	-0.593
H22	2.591	0.937	-0.085

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		1.4516	2.5168	3.0916	3.0681	2.5367	1.3609	2.3866	3.6771	4.5478	4.5585	3.7746	1.0875	2.1348	3.4658	4.1522	4.1252	2.4740	4.4114	5.5620	5.5833	4.5963
C2	1.4516		1.3422	2.4857	3.0905	3.2280	2.5804	3.8177	5.0809	5.8119	5.5971	4.5585	2.1126	1.0868	2.0921	3.3919	4.1556	3.8930	5.8569	6.8547	6.5383	5.1476
C3	2.5168	1.3422		1.4519	2.5256	3.2725	3.2258	4.6525	5.8178	6.3053	5.8119	4.5478	3.3822	2.0832	1.0855	2.1451	3.4465	4.9274	6.7119	7.3792	6.6325	4.8624
C4	3.0916	2.4857	1.4519		1.3425	2.5936	3.1905	4.6490	5.6149	5.8178	5.0809	3.6771	4.1361	3.4412	2.1573	1.0872	2.0582	5.1802	6.6106	6.8873	5.7733	3.7436
C5	3.0681	3.0905	2.5256	1.3425		1.4871	2.5780	3.9052	4.6490	4.6525	3.8177	2.3866	4.1393	4.1667	3.4254	2.0668	1.0878	4.6460	5.6921	5.7009	4.4797	2.4517
C6	2.5367	3.2280	3.2725	2.5936	1.4871		1.4861	2.5780	3.1905	3.2258	2.5804	1.3609	3.4709	4.2708	4.3252	3.5060	2.1440	3.4762	4.2531	4.2954	3.4449	2.0712
C7	1.3609	2.5804	3.2258	3.1905	2.5780	1.4861		1.4871	2.5936	3.2725	3.2280	2.5367	2.0712	3.4449	4.2954	4.2531	3.4762	2.1440	3.5060	4.3252	4.2708	3.4709
C8	2.3866	3.8177	4.6525	4.6490	3.9052	2.5780	1.4871		1.3425	2.5256	3.0905	3.0681	2.4517	4.4797	5.7009	5.6921	4.6460	1.0878	2.0668	3.4254	4.1667	4.1393
C9	3.6771	5.0809	5.8178	5.6149	4.6490	3.1905	2.5936	1.3425		1.4519	2.4857	3.0916	3.7436	5.7733	6.8873	6.6106	5.1802	2.0582	1.0872	2.1573	3.4412	4.1361
C10	4.5478	5.8119	6.3053	5.8178	4.6525	3.2258	3.2725	2.5256	1.4519		1.3422	2.5168	4.8624	6.6325	7.3792	6.7119	4.9274	3.4465	2.1451	1.0855	2.0832	3.3822
C11	4.5585	5.5971	5.8119	5.0809	3.8177	2.5804	3.2280	3.0905	2.4857	1.3422		1.4516	5.1476	6.5383	6.8547	5.8569	3.8930	4.1556	3.3919	2.0921	1.0868	2.1126
C12	3.7746	4.5585	4.5478	3.6771	2.3866	1.3609	2.5367	3.0681	3.0916	2.5168	1.4516		4.5963	5.5833	5.5620	4.4114	2.4740	4.1252	4.1522	3.4658	2.1348	1.0875
H13	1.0875	2.1126	3.3822	4.1361	4.1393	3.4709	2.0712	2.4517	3.7436	4.8624	5.1476	4.5963		2.2985	4.1946	5.1732	5.1810	2.0768	4.2390	5.7817	6.2078	5.5107
H14	2.1348	1.0868	2.0832	3.4412	4.1667	4.2708	3.4449	4.4797	5.7733	6.6325	6.5383	5.5833	2.2985		2.3683	4.2235	5.2221	4.3337	6.4329	7.6373	7.4995	6.2078
H15	3.4658	2.0921	1.0855	2.1573	3.4254	4.3252	4.2954	5.7009	6.8873	7.3792	6.8547	5.5620	4.1946	2.3683		2.3781	4.2090	5.9032	7.7634	8.4497	7.6373	5.7817
H16	4.1522	3.3919	2.1451	1.0872	2.0668	3.5060	4.2531	5.6921	6.6106	6.7119	5.8569	4.4114	5.1732	4.2235	2.3781		2.2877	6.2317	7.6191	7.7634	6.4329	4.2390
H17	4.1252	4.1556	3.4465	2.0582	1.0878	2.1440	3.4762	4.6460	5.1802	4.9274	3.8930	2.4740	5.1810	5.2221	4.2090	2.2877		5.4702	6.2317	5.9032	4.3337	2.0768
H18	2.4740	3.8930	4.9274	5.1802	4.6460	3.4762	2.1440	1.0878	2.0582	3.4465	4.1556	4.1252	2.0768	4.3337	5.9032	6.2317	5.4702		2.2877	4.2090	5.2221	5.1810
H19	4.4114	5.8569	6.7119	6.6106	5.6921	4.2531	3.5060	2.0668	1.0872	2.1451	3.3919	4.1522	4.2390	6.4329	7.7634	7.6191	6.2317	2.2877		2.3781	4.2235	5.1732
H20	5.5620	6.8547	7.3792	6.8873	5.7009	4.2954	4.3252	3.4254	2.1573	1.0855	2.0921	3.4658	5.7817	7.6373	8.4497	7.7634	5.9032	4.2090	2.3781		2.3683	4.1946
H21	5.5833	6.5383	6.6325	5.7733	4.4797	3.4449	4.2708	4.1667	3.4412	2.0832	1.0868	2.1348	6.2078	7.4995	7.6373	6.4329	4.3337	5.2221	4.2235	2.3683		2.2985
H22	4.5963	5.1476	4.8624	3.7436	2.4517	2.0712	3.4709	4.1393	4.1361	3.3822	2.1126	1.0875	5.5107	6.2078	5.7817	4.2390	2.0768	5.1810	5.1732	4.1946	2.2985

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.497	C1	C2	H14	113.718
C1	C7	C6	125.941	C1	C7	C8	113.784
C2	C1	C7	133.091	C2	C1	H13	111.808
C2	C3	C4	125.613	C2	C3	H15	118.648
C3	C2	H14	117.727	C3	C4	C5	129.283
C3	C4	H16	114.541	C4	C3	H15	115.709
C4	C5	C6	132.798	C4	C5	H17	115.352
C5	C4	H16	116.167	C5	C6	C7	120.236
C5	C6	C12	113.784	C6	C5	H17	111.805
C6	C7	C8	120.236	C6	C12	C11	133.091
C6	C12	H22	115.093	C7	C1	H13	115.093
C7	C6	C12	125.941	C7	C8	C9	132.798
C7	C8	H18	111.805	C8	C9	C10	129.283
C8	C9	H19	116.167	C9	C8	H18	115.352
C9	C10	C11	125.613	C9	C10	H20	115.709
C10	C9	H19	114.541	C10	C11	C12	128.497
C10	C11	H21	117.727	C11	C10	H20	118.648
C11	C12	H22	111.808	C12	C11	H21	113.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	C	-0.210
3	C	-0.228
4	C	-0.206
5	C	-0.212
6	C	-0.043
7	C	-0.043
8	C	-0.212
9	C	-0.206
10	C	-0.228
11	C	-0.210
12	C	-0.209
13	H	0.216
14	H	0.220
15	H	0.219
16	H	0.222
17	H	0.230
18	H	0.230
19	H	0.222
20	H	0.219
21	H	0.220
22	H	0.216

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	0.421	0.421
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.787	-1.163	0.000
y	-1.163	-61.228	0.000
z	0.000	0.000	-71.691

Traceless
	x	y	z
x	2.673	-1.163	0.000
y	-1.163	6.511	0.000
z	0.000	0.000	-9.184

Polar
3z²-r²	-18.368
x²-y²	-2.559
xy	-1.163
xz	0.000
yz	0.000

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

	x	y	z
x	16.530	-0.365	0.000
y	-0.365	25.305	0.000
z	0.000	0.000	9.168

<r²> (average value of r²) Å²

<r²>	531.230
(<r²>)^1/2	23.048

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: wB97X-D/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)