CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-461.914698
Energy at 298.15K	-461.922567
HF Energy	-461.914698
Nuclear repulsion energy	610.018275

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3136	18.57
2	A₁	3138	3093	15.41
3	A₁	3124	3079	28.20
4	A₁	3114	3070	0.99
5	A₁	1612	1589	1.38
6	A₁	1595	1572	0.02
7	A₁	1493	1472	12.12
8	A₁	1436	1415	35.90
9	A₁	1419	1399	1.20
10	A₁	1359	1340	1.99
11	A₁	1250	1232	0.33
12	A₁	1185	1168	3.38
13	A₁	1081	1066	13.43
14	A₁	1039	1024	2.59
15	A₁	1013	998	0.85
16	A₁	808	796	0.25
17	A₁	665	655	0.30
18	A₁	558	550	2.97
19	A₁	418	412	1.89
20	A₂	909	896	0.00
21	A₂	889	876	0.00
22	A₂	873	861	0.00
23	A₂	733	723	0.00
24	A₂	639	630	0.00
25	A₂	547	540	0.00
26	A₂	357	351	0.00
27	A₂	202	199	0.00
28	B₁	918	904	1.49
29	B₁	883	870	3.40
30	B₁	790	779	87.23
31	B₁	748	737	10.64
32	B₁	692	682	37.76
33	B₁	585	577	0.19
34	B₁	427	421	0.11
35	B₁	215	212	3.12
36	B₁	142	140	6.47
37	B₂	3162	3117	2.41
38	B₂	3137	3092	51.88
39	B₂	3124	3079	8.41
40	B₂	3114	3069	0.02
41	B₂	1614	1591	2.42
42	B₂	1481	1460	7.92
43	B₂	1454	1433	18.30
44	B₂	1397	1377	4.79
45	B₂	1308	1289	1.28
46	B₂	1227	1209	4.26
47	B₂	1204	1186	1.21
48	B₂	1162	1145	3.40
49	B₂	1095	1080	2.05
50	B₂	1022	1007	0.91
51	B₂	871	858	3.56
52	B₂	691	681	0.01
53	B₂	513	506	1.52
54	B₂	465	458	1.34

Unscaled Zero Point Vibrational Energy (zpe) 34037.7 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 33547.5 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 B97D3/TZVP

A	B	C
0.05026	0.04058	0.02245

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.141
C2	0.000	1.257
C3	1.283	1.882
C4	-1.283	1.882
C5	1.163	-0.954
C6	-1.163	-0.954
C7	2.431	1.105
C8	-2.431	1.105
C9	2.394	-0.320
C10	-2.394	-0.320
C11	0.685	-2.347
C12	-0.685	-2.347
H13	3.401	1.596
H14	-3.401	1.596
H15	1.359	2.967
H16	-1.359	2.967
H17	3.327	-0.879
H18	-3.327	-0.879
H19	1.323	-3.224
H20	-1.323	-3.224

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		1.3980	2.3955	2.3955	1.4187	1.4187	2.7318	2.7318	2.4003	2.4003	2.3101	2.3101	3.8194	3.8194	3.3926	3.3926	3.4079	3.4079	3.3548	3.3548
C2	1.3980		1.4268	1.4268	2.4978	2.4978	2.4360	2.4360	2.8664	2.8664	3.6687	3.6687	3.4183	3.4183	2.1846	2.1846	3.9538	3.9538	4.6722	4.6722
C3	2.3955	1.4268		2.5651	2.8383	3.7446	1.3871	3.7943	2.4668	4.2854	4.2714	4.6647	2.1381	4.6927	1.0880	2.8557	3.4360	5.3735	5.1063	5.7326
C4	2.3955	1.4268	2.5651		3.7446	2.8383	3.7943	1.3871	4.2854	2.4668	4.6647	4.2714	4.6927	2.1381	2.8557	1.0880	5.3735	3.4360	5.7326	5.1063
C5	1.4187	2.4978	2.8383	3.7446		2.3259	2.4176	4.1418	1.3840	3.6125	1.4733	2.3146	3.3930	5.2283	3.9260	4.6620	2.1653	4.4905	2.2760	3.3669
C6	1.4187	2.4978	3.7446	2.8383	2.3259		4.1418	2.4176	3.6125	1.3840	2.3146	1.4733	5.2283	3.3930	4.6620	3.9260	4.4905	2.1653	3.3669	2.2760
C7	2.7318	2.4360	1.3871	3.7943	2.4176	4.1418		4.8625	1.4253	5.0308	3.8684	4.6505	1.0876	5.8534	2.1495	4.2232	2.1769	6.0904	4.4681	5.7300
C8	2.7318	2.4360	3.7943	1.3871	4.1418	2.4176	4.8625		5.0308	1.4253	4.6505	3.8684	5.8534	1.0876	4.2232	2.1495	6.0904	2.1769	5.7300	4.4681
C9	2.4003	2.8664	2.4668	4.2854	1.3840	3.6125	1.4253	5.0308		4.7871	2.6510	3.6860	2.1653	6.1037	3.4467	4.9890	1.0881	5.7478	3.0947	4.7166
C10	2.4003	2.8664	4.2854	2.4668	3.6125	1.3840	5.0308	1.4253	4.7871		3.6860	2.6510	6.1037	2.1653	4.9890	3.4467	5.7478	1.0881	4.7166	3.0947
C11	2.3101	3.6687	4.2714	4.6647	1.4733	2.3146	3.8684	4.6505	2.6510	3.6860		1.3702	4.7885	5.6790	5.3573	5.6942	3.0223	4.2721	1.0844	2.1914
C12	2.3101	3.6687	4.6647	4.2714	2.3146	1.4733	4.6505	3.8684	3.6860	2.6510	1.3702		5.6790	4.7885	5.6942	5.3573	4.2721	3.0223	2.1914	1.0844
H13	3.8194	3.4183	2.1381	4.6927	3.3930	5.2283	1.0876	5.8534	2.1653	6.1037	4.7885	5.6790		6.8028	2.4601	4.9538	2.4768	7.1694	5.2491	6.7496
H14	3.8194	3.4183	4.6927	2.1381	5.2283	3.3930	5.8534	1.0876	6.1037	2.1653	5.6790	4.7885	6.8028		4.9538	2.4601	7.1694	2.4768	6.7496	5.2491
H15	3.3926	2.1846	1.0880	2.8557	3.9260	4.6620	2.1495	4.2232	3.4467	4.9890	5.3573	5.6942	2.4601	4.9538		2.7177	4.3211	6.0626	6.1915	6.7474
H16	3.3926	2.1846	2.8557	1.0880	4.6620	3.9260	4.2232	2.1495	4.9890	3.4467	5.6942	5.3573	4.9538	2.4601	2.7177		6.0626	4.3211	6.7474	6.1915
H17	3.4079	3.9538	3.4360	5.3735	2.1653	4.4905	2.1769	6.0904	1.0881	5.7478	3.0223	4.2721	2.4768	7.1694	4.3211	6.0626		6.6539	3.0841	5.2078
H18	3.4079	3.9538	5.3735	3.4360	4.4905	2.1653	6.0904	2.1769	5.7478	1.0881	4.2721	3.0223	7.1694	2.4768	6.0626	4.3211	6.6539		5.2078	3.0841
H19	3.3548	4.6722	5.1063	5.7326	2.2760	3.3669	4.4681	5.7300	3.0947	4.7166	1.0844	2.1914	5.2491	6.7496	6.1915	6.7474	3.0841	5.2078		2.6466
H20	3.3548	4.6722	5.7326	5.1063	3.3669	2.2760	5.7300	4.4681	4.7166	3.0947	2.1914	1.0844	6.7496	5.2491	6.7474	6.1915	5.2078	3.0841	2.6466

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.990	C1	C2	C4	115.990
C1	C5	C9	117.826	C1	C5	C11	106.012
C1	C6	C10	117.826	C1	C6	C12	106.012
C2	C1	C5	124.940	C2	C1	C6	124.940
C2	C3	C7	119.915	C2	C3	H15	120.013
C2	C4	C8	119.915	C2	C4	H16	120.013
C3	C2	C4	128.019	C3	C7	C9	122.580
C3	C7	H13	119.030	C4	C8	H14	119.030
C4	C8	H18	148.392	C5	C1	C6	110.121
C5	C9	C7	118.749	C5	C9	H17	121.838
C5	C11	C12	108.927	C5	C11	H19	125.019
C6	C10	C8	118.749	C6	C10	H18	121.838
C6	C12	C11	108.927	C6	C12	H20	125.019
C7	C3	H15	120.073	C7	C9	H17	119.412
C8	C4	H16	120.073	C8	C10	H18	119.412
C9	C5	C11	136.162	C9	C7	H13	118.390
C10	C6	C12	136.162	C10	C8	H14	118.390
C11	C12	H20	126.054	C12	C11	H19	126.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.045
2	C	0.240
3	C	-0.207
4	C	-0.207
5	C	0.105
6	C	0.105
7	C	-0.036
8	C	-0.036
9	C	-0.142
10	C	-0.142
11	C	-0.172
12	C	-0.172
13	H	0.077
14	H	0.077
15	H	0.076
16	H	0.076
17	H	0.079
18	H	0.079
19	H	0.076
20	H	0.076

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	0.393	0.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-74.786	0.000	0.000
y	0.000	-59.605	0.000
z	0.000	0.000	-61.586

Traceless
	x	y	z
x	-14.191	0.000	0.000
y	0.000	8.580	0.000
z	0.000	0.000	5.610

Polar
3z²-r²	11.220
x²-y²	-15.181
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	9.743	0.000	0.000
y	0.000	27.642	0.000
z	0.000	0.000	24.237

<r²> (average value of r²) Å²

<r²>	464.608
(<r²>)^1/2	21.555

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)