CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

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

	hartrees
Energy at 0K	-459.380685
Energy at 298.15K	-459.389107
HF Energy	-459.380685
Nuclear repulsion energy	611.430634

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	A₁	3292	3120	9.14
2	A₁	3253	3083	6.35
3	A₁	3234	3065	13.73
4	A₁	3226	3057	0.07
5	A₁	1683	1595	0.02
6	A₁	1676	1589	0.02
7	A₁	1576	1494	8.47
8	A₁	1493	1415	5.88
9	A₁	1481	1404	35.32
10	A₁	1414	1340	1.64
11	A₁	1305	1237	0.43
12	A₁	1253	1188	4.79
13	A₁	1144	1085	13.10
14	A₁	1075	1019	3.36
15	A₁	1037	983	2.36
16	A₁	845	801	0.42
17	A₁	672	637	0.90
18	A₁	586	555	2.98
19	A₁	435	412	1.60
20	A₂	1035	981	0.00
21	A₂	994	942	0.00
22	A₂	962	912	0.00
23	A₂	790	748	0.00
24	A₂	694	658	0.00
25	A₂	605	574	0.00
26	A₂	380	361	0.00
27	A₂	217	206	0.00
28	B₁	1043	988	2.62
29	B₁	974	924	4.92
30	B₁	880	834	74.37
31	B₁	811	768	47.90
32	B₁	773	733	66.07
33	B₁	621	588	0.19
34	B₁	472	448	0.00
35	B₁	234	222	6.08
36	B₁	157	149	9.98
37	B₂	3269	3098	0.01
38	B₂	3252	3083	25.11
39	B₂	3234	3065	1.26
40	B₂	3225	3057	0.00
41	B₂	1693	1604	1.42
42	B₂	1543	1462	9.99
43	B₂	1514	1435	20.82
44	B₂	1437	1362	3.91
45	B₂	1357	1286	2.81
46	B₂	1281	1214	2.42
47	B₂	1261	1195	1.84
48	B₂	1212	1149	14.90
49	B₂	1138	1079	1.64
50	B₂	1045	990	0.24
51	B₂	909	862	4.24
52	B₂	724	686	0.21
53	B₂	541	513	1.33
54	B₂	474	449	1.37

Unscaled Zero Point Vibrational Energy (zpe) 35714.3 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 33850.0 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/3-21G*

A	B	C
0.05040	0.04081	0.02255

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

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

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.136
C2	0.000	1.253
C3	1.280	1.877
C4	-1.280	1.877
C5	1.161	-0.946
C6	-1.161	-0.946
C7	2.422	1.104
C8	-2.422	1.104
C9	2.383	-0.321
C10	-2.383	-0.321
C11	0.680	-2.348
C12	-0.680	-2.348
H13	3.389	1.592
H14	-3.389	1.592
H15	1.356	2.959
H16	-1.356	2.959
H17	3.311	-0.879
H18	-3.311	-0.879
H19	1.316	-3.220
H20	-1.316	-3.220

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.3888	2.3859	2.3859	1.4154	1.4154	2.7210	2.7210	2.3904	2.3904	2.3143	2.3143	3.8043	3.8043	3.3786	3.3786	3.3938	3.3938	3.3529	3.3529
C2	1.3888		1.4244	1.4244	2.4863	2.4863	2.4266	2.4266	2.8558	2.8558	3.6647	3.6647	3.4059	3.4059	2.1789	2.1789	3.9384	3.9384	4.6623	4.6623
C3	2.3859	1.4244		2.5604	2.8258	3.7322	1.3792	3.7822	2.4593	4.2722	4.2680	4.6580	2.1279	4.6778	1.0839	2.8491	3.4241	5.3555	5.0975	5.7203
C4	2.3859	1.4244	2.5604		3.7322	2.8258	3.7822	1.3792	4.2722	2.4593	4.6580	4.2680	4.6778	2.1279	2.8491	1.0839	5.3555	3.4241	5.7203	5.0975
C5	1.4154	2.4863	2.8258	3.7322		2.3215	2.4068	4.1278	1.3731	3.5987	1.4825	2.3139	3.3776	5.2099	3.9094	4.6452	2.1517	4.4727	2.2793	3.3622
C6	1.4154	2.4863	3.7322	2.8258	2.3215		4.1278	2.4068	3.5987	1.3731	2.3139	1.4825	5.2099	3.3776	4.6452	3.9094	4.4727	2.1517	3.3622	2.2793
C7	2.7210	2.4266	1.3792	3.7822	2.4068	4.1278		4.8441	1.4252	5.0120	3.8669	4.6411	1.0833	5.8315	2.1393	4.2086	2.1734	6.0668	4.4632	5.7156
C8	2.7210	2.4266	3.7822	1.3792	4.1278	2.4068	4.8441		5.0120	1.4252	4.6411	3.8669	5.8315	1.0833	4.2086	2.1393	6.0668	2.1734	5.7156	4.4632
C9	2.3904	2.8558	2.4593	4.2722	1.3731	3.5987	1.4252	5.0120		4.7665	2.6481	3.6733	2.1614	6.0810	3.4365	4.9733	1.0832	5.7220	3.0896	4.6998
C10	2.3904	2.8558	4.2722	2.4593	3.5987	1.3731	5.0120	1.4252	4.7665		3.6733	2.6481	6.0810	2.1614	4.9733	3.4365	5.7220	1.0832	4.6998	3.0896
C11	2.3143	3.6647	4.2680	4.6580	1.4825	2.3139	3.8669	4.6411	2.6481	3.6733		1.3597	4.7821	5.6643	5.3497	5.6838	3.0139	4.2531	1.0790	2.1777
C12	2.3143	3.6647	4.6580	4.2680	2.3139	1.4825	4.6411	3.8669	3.6733	2.6481	1.3597		5.6643	4.7821	5.6838	5.3497	4.2531	3.0139	2.1777	1.0790
H13	3.8043	3.4059	2.1279	4.6778	3.3776	5.2099	1.0833	5.8315	2.1614	6.0810	4.7821	5.6643		6.7779	2.4494	4.9375	2.4729	7.1417	5.2401	6.7301
H14	3.8043	3.4059	4.6778	2.1279	5.2099	3.3776	5.8315	1.0833	6.0810	2.1614	5.6643	4.7821	6.7779		4.9375	2.4494	7.1417	2.4729	6.7301	5.2401
H15	3.3786	2.1789	1.0839	2.8491	3.9094	4.6452	2.1393	4.2086	3.4365	4.9733	5.3497	5.6838	2.4494	4.9375		2.7116	4.3073	6.0424	6.1787	6.7314
H16	3.3786	2.1789	2.8491	1.0839	4.6452	3.9094	4.2086	2.1393	4.9733	3.4365	5.6838	5.3497	4.9375	2.4494	2.7116		6.0424	4.3073	6.7314	6.1787
H17	3.3938	3.9384	3.4241	5.3555	2.1517	4.4727	2.1734	6.0668	1.0832	5.7220	3.0139	4.2531	2.4729	7.1417	4.3073	6.0424		6.6229	3.0761	5.1856
H18	3.3938	3.9384	5.3555	3.4241	4.4727	2.1517	6.0668	2.1734	5.7220	1.0832	4.2531	3.0139	7.1417	2.4729	6.0424	4.3073	6.6229		5.1856	3.0761
H19	3.3529	4.6623	5.0975	5.7203	2.2793	3.3622	4.4632	5.7156	3.0896	4.6998	1.0790	2.1777	5.2401	6.7301	6.1787	6.7314	3.0761	5.1856		2.6315
H20	3.3529	4.6623	5.7203	5.0975	3.3622	2.2793	5.7156	4.4632	4.6998	3.0896	2.1777	1.0790	6.7301	5.2401	6.7314	6.1787	5.1856	3.0761	2.6315

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.005	C1	C2	C4	116.005
C1	C5	C9	118.008	C1	C5	C11	105.977
C1	C6	C10	118.008	C1	C6	C12	105.977
C2	C1	C5	124.905	C2	C1	C6	124.905
C2	C3	C7	119.885	C2	C3	H15	120.006
C2	C4	C8	119.885	C2	C4	H16	120.006
C3	C2	C4	127.990	C3	C7	C9	122.549
C3	C7	H13	119.082	C4	C8	H14	119.082
C4	C8	H18	148.265	C5	C1	C6	110.190
C5	C9	C7	118.648	C5	C9	H17	121.880
C5	C11	C12	108.928	C5	C11	H19	124.963
C6	C10	C8	118.648	C6	C10	H18	121.880
C6	C12	C11	108.928	C6	C12	H20	124.963
C7	C3	H15	120.109	C7	C9	H17	119.472
C8	C4	H16	120.109	C8	C10	H18	119.472
C9	C5	C11	136.015	C9	C7	H13	118.369
C10	C6	C12	136.015	C10	C8	H14	118.369
C11	C12	H20	126.109	C12	C11	H19	126.109

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.025
2	C	-0.033
3	C	-0.216
4	C	-0.216
5	C	0.013
6	C	0.013
7	C	-0.210
8	C	-0.210
9	C	-0.259
10	C	-0.259
11	C	-0.211
12	C	-0.211
13	H	0.222
14	H	0.222
15	H	0.221
16	H	0.221
17	H	0.224
18	H	0.224
19	H	0.220
20	H	0.220

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	0.331	0.331
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-76.314	0.000	0.000
y	0.000	-56.824	0.000
z	0.000	0.000	-58.442

Traceless
	x	y	z
x	-18.681	0.000	0.000
y	0.000	10.554	0.000
z	0.000	0.000	8.127

Polar
3z²-r²	16.253
x²-y²	-19.490
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	4.119	0.000	0.000
y	0.000	23.751	0.000
z	0.000	0.000	20.022

<r²> (average value of r²) Å²

<r²>	461.804
(<r²>)^1/2	21.490

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

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 C12H8 (Acenaphthylene)

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

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)