CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-462.022437
Energy at 298.15K	-462.030745
HF Energy	-462.022437
Nuclear repulsion energy	613.234343

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3104	15.45
2	A₁	3218	3078	11.95
3	A₁	3200	3061	26.37
4	A₁	3191	3053	0.02
5	A₁	1695	1621	0.26
6	A₁	1679	1606	0.17
7	A₁	1581	1512	12.54
8	A₁	1486	1421	39.16
9	A₁	1462	1399	1.73
10	A₁	1406	1345	0.60
11	A₁	1284	1228	1.56
12	A₁	1217	1164	3.07
13	A₁	1103	1055	13.13
14	A₁	1067	1021	1.84
15	A₁	1039	993	1.11
16	A₁	824	788	0.64
17	A₁	677	647	0.45
18	A₁	566	542	3.20
19	A₁	428	409	1.81
20	A₂	993	950	0.00
21	A₂	965	923	0.00
22	A₂	936	895	0.00
23	A₂	769	735	0.00
24	A₂	681	652	0.00
25	A₂	589	564	0.00
26	A₂	376	360	0.00
27	A₂	212	203	0.00
28	B₁	1001	957	1.28
29	B₁	945	904	4.14
30	B₁	858	821	47.15
31	B₁	795	761	42.08
32	B₁	755	723	55.34
33	B₁	617	590	0.48
34	B₁	463	443	0.00
35	B₁	230	220	5.49
36	B₁	158	151	7.64
37	B₂	3223	3083	1.45
38	B₂	3217	3077	41.97
39	B₂	3200	3060	5.53
40	B₂	3191	3053	0.08
41	B₂	1707	1633	2.41
42	B₂	1544	1477	19.50
43	B₂	1519	1453	10.46
44	B₂	1431	1369	3.55
45	B₂	1336	1278	0.33
46	B₂	1257	1202	5.23
47	B₂	1235	1181	3.64
48	B₂	1182	1131	9.48
49	B₂	1119	1071	1.78
50	B₂	1041	996	0.02
51	B₂	883	844	4.24
52	B₂	699	669	0.12
53	B₂	523	500	1.26
54	B₂	473	452	1.32

Unscaled Zero Point Vibrational Energy (zpe) 35245.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 33712.1 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/6-311G**

A	B	C
0.05075	0.04104	0.02269

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.137
C2	0.000	1.250
C3	1.277	1.872
C4	-1.277	1.872
C5	1.154	-0.945
C6	-1.154	-0.945
C7	2.415	1.099
C8	-2.415	1.099
C9	2.375	-0.321
C10	-2.375	-0.321
C11	0.677	-2.337
C12	-0.677	-2.337
H13	3.383	1.588
H14	-3.383	1.588
H15	1.357	2.954
H16	-1.357	2.954
H17	3.305	-0.880
H18	-3.305	-0.880
H19	1.311	-3.212
H20	-1.311	-3.212

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		1.3875	2.3808	2.3808	1.4089	1.4089	2.7133	2.7133	2.3824	2.3824	2.3015	2.3015	3.7974	3.7974	3.3756	3.3756	3.3872	3.3872	3.3431	3.3431
C2	1.3875		1.4205	1.4205	2.4803	2.4803	2.4200	2.4200	2.8482	2.8482	3.6506	3.6506	3.3997	3.3997	2.1777	2.1777	3.9319	3.9319	4.6514	4.6514
C3	2.3808	1.4205		2.5545	2.8197	3.7213	1.3756	3.7725	2.4529	4.2605	4.2517	4.6404	2.1246	4.6687	1.0847	2.8473	3.4182	5.3449	5.0846	5.7055
C4	2.3808	1.4205	2.5545		3.7213	2.8197	3.7725	1.3756	4.2605	2.4529	4.6404	4.2517	4.6687	2.1246	2.8473	1.0847	5.3449	3.4182	5.7055	5.0846
C5	1.4089	2.4803	2.8197	3.7213		2.3087	2.4018	4.1135	1.3711	3.5843	1.4718	2.3000	3.3739	5.1964	3.9041	4.6374	2.1515	4.4596	2.2729	3.3497
C6	1.4089	2.4803	3.7213	2.8197	2.3087		4.1135	2.4018	3.5843	1.3711	2.3000	1.4718	5.1964	3.3739	4.6374	3.9041	4.4596	2.1515	3.3497	2.2729
C7	2.7133	2.4200	1.3756	3.7725	2.4018	4.1135		4.8306	1.4211	4.9968	3.8511	4.6224	1.0841	5.8187	2.1356	4.2031	2.1698	6.0528	4.4508	5.6989
C8	2.7133	2.4200	3.7725	1.3756	4.1135	2.4018	4.8306		4.9968	1.4211	4.6224	3.8511	5.8187	1.0841	4.2031	2.1356	6.0528	2.1698	5.6989	4.4508
C9	2.3824	2.8482	2.4529	4.2605	1.3711	3.5843	1.4211	4.9968		4.7506	2.6361	3.6574	2.1590	6.0665	3.4300	4.9652	1.0844	5.7075	3.0808	4.6850
C10	2.3824	2.8482	4.2605	2.4529	3.5843	1.3711	4.9968	1.4211	4.7506		3.6574	2.6361	6.0665	2.1590	4.9652	3.4300	5.7075	1.0844	4.6850	3.0808
C11	2.3015	3.6506	4.2517	4.6404	1.4718	2.3000	3.8511	4.6224	2.6361	3.6574		1.3530	4.7678	5.6467	5.3345	5.6681	3.0052	4.2396	1.0813	2.1720
C12	2.3015	3.6506	4.6404	4.2517	2.3000	1.4718	4.6224	3.8511	3.6574	2.6361	1.3530		5.6467	4.7678	5.6681	5.3345	4.2396	3.0052	2.1720	1.0813
H13	3.7974	3.3997	2.1246	4.6687	3.3739	5.1964	1.0841	5.8187	2.1590	6.0665	4.7678	5.6467		6.7656	2.4436	4.9322	2.4693	7.1285	5.2286	6.7142
H14	3.7974	3.3997	4.6687	2.1246	5.1964	3.3739	5.8187	1.0841	6.0665	2.1590	5.6467	4.7678	6.7656		4.9322	2.4436	7.1285	2.4693	6.7142	5.2286
H15	3.3756	2.1777	1.0847	2.8473	3.9041	4.6374	2.1356	4.2031	3.4300	4.9652	5.3345	5.6681	2.4436	4.9322		2.7130	4.3004	6.0354	6.1665	6.7187
H16	3.3756	2.1777	2.8473	1.0847	4.6374	3.9041	4.2031	2.1356	4.9652	3.4300	5.6681	5.3345	4.9322	2.4436	2.7130		6.0354	4.3004	6.7187	6.1665
H17	3.3872	3.9319	3.4182	5.3449	2.1515	4.4596	2.1698	6.0528	1.0844	5.7075	3.0052	4.2396	2.4693	7.1285	4.3004	6.0354		6.6096	3.0685	5.1719
H18	3.3872	3.9319	5.3449	3.4182	4.4596	2.1515	6.0528	2.1698	5.7075	1.0844	4.2396	3.0052	7.1285	2.4693	6.0354	4.3004	6.6096		5.1719	3.0685
H19	3.3431	4.6514	5.0846	5.7055	2.2729	3.3497	4.4508	5.6989	3.0808	4.6850	1.0813	2.1720	5.2286	6.7142	6.1665	6.7187	3.0685	5.1719		2.6225
H20	3.3431	4.6514	5.7055	5.0846	3.3497	2.2729	5.6989	4.4508	4.6850	3.0808	2.1720	1.0813	6.7142	5.2286	6.7187	6.1665	5.1719	3.0685	2.6225

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.956	C1	C2	C4	115.956
C1	C5	C9	117.957	C1	C5	C11	106.039
C1	C6	C10	117.957	C1	C6	C12	106.039
C2	C1	C5	124.984	C2	C1	C6	124.984
C2	C3	C7	119.864	C2	C3	H15	120.147
C2	C4	C8	119.864	C2	C4	H16	120.147
C3	C2	C4	128.088	C3	C7	C9	122.569
C3	C7	H13	119.008	C4	C8	H14	119.008
C4	C8	H18	148.383	C5	C1	C6	110.032
C5	C9	C7	118.670	C5	C9	H17	121.938
C5	C11	C12	108.945	C5	C11	H19	125.111
C6	C10	C8	118.670	C6	C10	H18	121.938
C6	C12	C11	108.945	C6	C12	H20	125.111
C7	C3	H15	119.989	C7	C9	H17	119.392
C8	C4	H16	119.989	C8	C10	H18	119.392
C9	C5	C11	136.004	C9	C7	H13	118.423
C10	C6	C12	136.004	C10	C8	H14	118.423
C11	C12	H20	125.944	C12	C11	H19	125.944

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	0.029
3	C	-0.075
4	C	-0.075
5	C	-0.036
6	C	-0.036
7	C	-0.101
8	C	-0.101
9	C	-0.071
10	C	-0.071
11	C	-0.082
12	C	-0.082
13	H	0.110
14	H	0.110
15	H	0.101
16	H	0.101
17	H	0.102
18	H	0.102
19	H	0.101
20	H	0.101

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	0.263	0.263
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-74.854	0.000	0.000
y	0.000	-58.376	0.000
z	0.000	0.000	-60.039

Traceless
	x	y	z
x	-15.646	0.000	0.000
y	0.000	9.070	0.000
z	0.000	0.000	6.576

Polar
3z²-r²	13.151
x²-y²	-16.478
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	7.263	0.000	0.000
y	0.000	25.833	0.000
z	0.000	0.000	22.052

<r²> (average value of r²) Å²

<r²>	459.668
(<r²>)^1/2	21.440

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)