CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-462.071397
Energy at 298.15K	-462.079746
HF Energy	-462.071397
Nuclear repulsion energy	614.578333

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3105	12.55
2	A₁	3220	3080	10.10
3	A₁	3202	3063	23.16
4	A₁	3194	3055	0.01
5	A₁	1691	1617	1.04
6	A₁	1676	1603	0.48
7	A₁	1577	1508	15.24
8	A₁	1483	1419	38.30
9	A₁	1467	1404	0.85
10	A₁	1407	1346	1.89
11	A₁	1287	1231	0.78
12	A₁	1218	1166	2.30
13	A₁	1101	1054	12.51
14	A₁	1067	1021	1.72
15	A₁	1038	993	0.94
16	A₁	824	789	0.75
17	A₁	677	648	0.46
18	A₁	566	542	3.05
19	A₁	428	410	1.99
20	A₂	1000	957	0.00
21	A₂	972	930	0.00
22	A₂	939	899	0.00
23	A₂	768	734	0.00
24	A₂	685	655	0.00
25	A₂	591	566	0.00
26	A₂	377	360	0.00
27	A₂	210	201	0.00
28	B₁	1005	961	1.55
29	B₁	952	910	4.10
30	B₁	877	839	30.89
31	B₁	800	765	49.54
32	B₁	767	733	61.68
33	B₁	622	595	0.57
34	B₁	467	447	0.02
35	B₁	230	220	5.07
36	B₁	159	152	7.08
37	B₂	3225	3085	1.22
38	B₂	3219	3080	35.78
39	B₂	3202	3063	5.21
40	B₂	3194	3055	0.10
41	B₂	1704	1630	2.87
42	B₂	1544	1477	16.00
43	B₂	1518	1452	12.03
44	B₂	1431	1369	5.29
45	B₂	1336	1278	0.08
46	B₂	1261	1206	3.98
47	B₂	1237	1183	3.03
48	B₂	1183	1131	9.51
49	B₂	1121	1073	1.69
50	B₂	1041	996	0.08
51	B₂	883	845	3.89
52	B₂	699	669	0.16
53	B₂	521	499	1.28
54	B₂	472	451	1.37

Unscaled Zero Point Vibrational Energy (zpe) 35288.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 33756.8 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/aug-cc-pVTZ

A	B	C
0.05097	0.04122	0.02279

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.137
C2	0.000	1.247
C3	1.274	1.868
C4	-1.274	1.868
C5	1.152	-0.942
C6	-1.152	-0.942
C7	2.409	1.097
C8	-2.409	1.097
C9	2.370	-0.321
C10	-2.370	-0.321
C11	0.675	-2.332
C12	-0.675	-2.332
H13	3.374	1.585
H14	-3.374	1.585
H15	1.354	2.947
H16	-1.354	2.947
H17	3.297	-0.877
H18	-3.297	-0.877
H19	1.308	-3.205
H20	-1.308	-3.205

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		1.3840	2.3749	2.3749	1.4055	1.4055	2.7065	2.7065	2.3768	2.3768	2.2963	2.2963	3.7879	3.7879	3.3676	3.3676	3.3794	3.3794	3.3357	3.3357
C2	1.3840		1.4169	1.4169	2.4741	2.4741	2.4139	2.4139	2.8414	2.8414	3.6420	3.6420	3.3909	3.3909	2.1727	2.1727	3.9224	3.9224	4.6407	4.6407
C3	2.3749	1.4169		2.5478	2.8127	3.7121	1.3723	3.7629	2.4472	4.2501	4.2417	4.6294	2.1191	4.6566	1.0821	2.8405	3.4100	5.3319	5.0730	5.6921
C4	2.3749	1.4169	2.5478		3.7121	2.8127	3.7629	1.3723	4.2501	2.4472	4.6294	4.2417	4.6566	2.1191	2.8405	1.0821	5.3319	3.4100	5.6921	5.0730
C5	1.4055	2.4741	2.8127	3.7121		2.3034	2.3956	4.1033	1.3675	3.5758	1.4687	2.2949	3.3653	5.1835	3.8945	4.6263	2.1465	4.4494	2.2683	3.3421
C6	1.4055	2.4741	3.7121	2.8127	2.3034		4.1033	2.3956	3.5758	1.3675	2.2949	1.4687	5.1835	3.3653	4.6263	3.8945	4.4494	2.1465	3.3421	2.2683
C7	2.7065	2.4139	1.3723	3.7629	2.3956	4.1033		4.8183	1.4178	4.9845	3.8419	4.6114	1.0813	5.8038	2.1300	4.1930	2.1645	6.0381	4.4407	5.6853
C8	2.7065	2.4139	3.7629	1.3723	4.1033	2.3956	4.8183		4.9845	1.4178	4.6114	3.8419	5.8038	1.0813	4.1930	2.1300	6.0381	2.1645	5.6853	4.4407
C9	2.3768	2.8414	2.4472	4.2501	1.3675	3.5758	1.4178	4.9845		4.7393	2.6298	3.6488	2.1538	6.0515	3.4217	4.9536	1.0818	5.6941	3.0739	4.6739
C10	2.3768	2.8414	4.2501	2.4472	3.5758	1.3675	4.9845	1.4178	4.7393		3.6488	2.6298	6.0515	2.1538	4.9536	3.4217	5.6941	1.0818	4.6739	3.0739
C11	2.2963	3.6420	4.2417	4.6294	1.4687	2.2949	3.8419	4.6114	2.6298	3.6488		1.3500	4.7563	5.6332	5.3218	5.6548	2.9985	4.2301	1.0788	2.1668
C12	2.2963	3.6420	4.6294	4.2417	2.2949	1.4687	4.6114	3.8419	3.6488	2.6298	1.3500		5.6332	4.7563	5.6548	5.3218	4.2301	2.9985	2.1668	1.0788
H13	3.7879	3.3909	2.1191	4.6566	3.3653	5.1835	1.0813	5.8038	2.1538	6.0515	4.7563	5.6332		6.7482	2.4367	4.9200	2.4632	7.1111	5.2167	6.6981
H14	3.7879	3.3909	4.6566	2.1191	5.1835	3.3653	5.8038	1.0813	6.0515	2.1538	5.6332	4.7563	6.7482		4.9200	2.4367	7.1111	2.4632	6.6981	5.2167
H15	3.3676	2.1727	1.0821	2.8405	3.8945	4.6263	2.1300	4.1930	3.4217	4.9536	5.3218	5.6548	2.4367	4.9200		2.7073	4.2896	6.0211	6.1523	6.7031
H16	3.3676	2.1727	2.8405	1.0821	4.6263	3.8945	4.1930	2.1300	4.9536	3.4217	5.6548	5.3218	4.9200	2.4367	2.7073		6.0211	4.2896	6.7031	6.1523
H17	3.3794	3.9224	3.4100	5.3319	2.1465	4.4494	2.1645	6.0381	1.0818	5.6941	2.9985	4.2301	2.4632	7.1111	4.2896	6.0211		6.5944	3.0623	5.1601
H18	3.3794	3.9224	5.3319	3.4100	4.4494	2.1465	6.0381	2.1645	5.6941	1.0818	4.2301	2.9985	7.1111	2.4632	6.0211	4.2896	6.5944		5.1601	3.0623
H19	3.3357	4.6407	5.0730	5.6921	2.2683	3.3421	4.4407	5.6853	3.0739	4.6739	1.0788	2.1668	5.2167	6.6981	6.1523	6.7031	3.0623	5.1601		2.6157
H20	3.3357	4.6407	5.6921	5.0730	3.3421	2.2683	5.6853	4.4407	4.6739	3.0739	2.1668	1.0788	6.6981	5.2167	6.7031	6.1523	5.1601	3.0623	2.6157

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.964	C1	C2	C4	115.964
C1	C5	C9	117.977	C1	C5	C11	106.035
C1	C6	C10	117.977	C1	C6	C12	106.035
C2	C1	C5	124.976	C2	C1	C6	124.976
C2	C3	C7	119.854	C2	C3	H15	120.189
C2	C4	C8	119.854	C2	C4	H16	120.189
C3	C2	C4	128.071	C3	C7	C9	122.585
C3	C7	H13	118.989	C4	C8	H14	118.989
C4	C8	H18	148.405	C5	C1	C6	110.049
C5	C9	C7	118.643	C5	C9	H17	121.984
C5	C11	C12	108.940	C5	C11	H19	125.143
C6	C10	C8	118.643	C6	C10	H18	121.984
C6	C12	C11	108.940	C6	C12	H20	125.143
C7	C3	H15	119.956	C7	C9	H17	119.373
C8	C4	H16	119.956	C8	C10	H18	119.373
C9	C5	C11	135.987	C9	C7	H13	118.426
C10	C6	C12	135.987	C10	C8	H14	118.426
C11	C12	H20	125.917	C12	C11	H19	125.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.363
2	C	0.365
3	C	-0.777
4	C	-0.777
5	C	0.256
6	C	0.256
7	C	-0.517
8	C	-0.517
9	C	-0.812
10	C	-0.812
11	C	-0.976
12	C	-0.976
13	H	0.510
14	H	0.510
15	H	0.445
16	H	0.445
17	H	0.447
18	H	0.447
19	H	0.560
20	H	0.560

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	0.238	0.238
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-74.591	0.000	0.000
y	0.000	-59.154	0.000
z	0.000	0.000	-61.004

Traceless
	x	y	z
x	-14.512	0.000	0.000
y	0.000	8.644	0.000
z	0.000	0.000	5.868

Polar
3z²-r²	11.736
x²-y²	-15.437
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	10.969	0.000	0.000
y	0.000	27.294	0.000
z	0.000	0.000	23.787

<r²> (average value of r²) Å²

<r²>	458.144
(<r²>)^1/2	21.404

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)