CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-459.231327
Energy at 298.15K	-459.240248
HF Energy	-459.231327
Nuclear repulsion energy	616.185070

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3377	3061	16.92
2	A₁	3343	3030	13.82
3	A₁	3328	3017	28.40
4	A₁	3315	3005	1.36
5	A₁	1802	1633	0.32
6	A₁	1790	1622	0.15
7	A₁	1696	1537	15.88
8	A₁	1566	1419	3.21
9	A₁	1532	1389	28.99
10	A₁	1482	1343	9.93
11	A₁	1364	1236	0.75
12	A₁	1286	1166	1.53
13	A₁	1195	1083	6.29
14	A₁	1114	1010	3.86
15	A₁	1089	987	1.60
16	A₁	870	788	2.28
17	A₁	703	637	0.53
18	A₁	598	542	3.10
19	A₁	449	407	2.01
20	A₂	1098	995	0.00
21	A₂	1072	971	0.00
22	A₂	1031	935	0.00
23	A₂	852	772	0.00
24	A₂	736	667	0.00
25	A₂	632	573	0.00
26	A₂	410	371	0.00
27	A₂	233	212	0.00
28	B₁	1105	1001	1.04
29	B₁	1042	945	4.84
30	B₁	944	856	54.46
31	B₁	877	795	50.20
32	B₁	828	751	61.18
33	B₁	668	605	0.31
34	B₁	506	458	0.00
35	B₁	253	230	7.01
36	B₁	177	160	7.20
37	B₂	3355	3041	1.57
38	B₂	3341	3029	51.45
39	B₂	3327	3016	5.07
40	B₂	3315	3004	0.75
41	B₂	1814	1644	1.10
42	B₂	1634	1481	24.60
43	B₂	1612	1461	11.13
44	B₂	1516	1374	3.54
45	B₂	1424	1290	0.03
46	B₂	1330	1206	0.53
47	B₂	1304	1182	3.41
48	B₂	1222	1108	13.85
49	B₂	1188	1076	2.67
50	B₂	1053	954	2.41
51	B₂	937	849	4.04
52	B₂	734	665	0.28
53	B₂	553	502	1.43
54	B₂	499	452	1.28

Unscaled Zero Point Vibrational Energy (zpe) 37256.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33769.4 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 HF/Def2TZVPP

A	B	C
0.05113	0.04145	0.02289

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.131
C2	0.000	1.243
C3	1.273	1.862
C4	-1.273	1.862
C5	1.147	-0.936
C6	-1.147	-0.936
C7	2.399	1.096
C8	-2.399	1.096
C9	2.357	-0.322
C10	-2.357	-0.322
C11	0.668	-2.329
C12	-0.668	-2.329
H13	3.356	1.579
H14	-3.356	1.579
H15	1.356	2.932
H16	-1.356	2.932
H17	3.276	-0.875
H18	-3.276	-0.875
H19	1.293	-3.197
H20	-1.293	-3.197

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		1.3739	2.3654	2.3654	1.4013	1.4013	2.6942	2.6942	2.3645	2.3645	2.2966	2.2966	3.7665	3.7665	3.3495	3.3495	3.3590	3.3590	3.3269	3.3269
C2	1.3739		1.4161	1.4161	2.4622	2.4622	2.4032	2.4032	2.8288	2.8288	3.6331	3.6331	3.3728	3.3728	2.1658	2.1658	3.9007	3.9007	4.6237	4.6237
C3	2.3654	1.4161		2.5470	2.8008	3.6998	1.3614	3.7513	2.4378	4.2365	4.2341	4.6185	2.1017	4.6381	1.0727	2.8385	3.3914	5.3092	5.0586	5.6724
C4	2.3654	1.4161	2.5470		3.6998	2.8008	3.7513	1.3614	4.2365	2.4378	4.6185	4.2341	4.6381	2.1017	2.8385	1.0727	5.3092	3.3914	5.6724	5.0586
C5	1.4013	2.4622	2.8008	3.6998		2.2946	2.3860	4.0867	1.3565	3.5575	1.4728	2.2879	3.3470	5.1578	3.8731	4.6068	2.1291	4.4232	2.2653	3.3266
C6	1.4013	2.4622	3.6998	2.8008	2.2946		4.0867	2.3860	3.5575	1.3565	2.2879	1.4728	5.1578	3.3470	4.6068	3.8731	4.4232	2.1291	3.3266	2.2653
C7	2.6942	2.4032	1.3614	3.7513	2.3860	4.0867		4.7974	1.4180	4.9623	3.8367	4.5967	1.0723	5.7749	2.1115	4.1793	2.1573	6.0068	4.4322	5.6615
C8	2.6942	2.4032	3.7513	1.3614	4.0867	2.3860	4.7974		4.9623	1.4180	4.5967	3.8367	5.7749	1.0723	4.1793	2.1115	6.0068	2.1573	5.6615	4.4322
C9	2.3645	2.8288	2.4378	4.2365	1.3565	3.5575	1.4180	4.9623		4.7137	2.6228	3.6300	2.1472	6.0207	3.4039	4.9364	1.0726	5.6595	3.0651	4.6461
C10	2.3645	2.8288	4.2365	2.4378	3.5575	1.3565	4.9623	1.4180	4.7137		3.6300	2.6228	6.0207	2.1472	4.9364	3.4039	5.6595	1.0726	4.6461	3.0651
C11	2.2966	3.6331	4.2341	4.6185	1.4728	2.2879	3.8367	4.5967	2.6228	3.6300		1.3360	4.7426	5.6089	5.3049	5.6360	2.9851	4.2027	1.0697	2.1447
C12	2.2966	3.6331	4.6185	4.2341	2.2879	1.4728	4.5967	3.8367	3.6300	2.6228	1.3360		5.6089	4.7426	5.6360	5.3049	4.2027	2.9851	2.1447	1.0697
H13	3.7665	3.3728	2.1017	4.6381	3.3470	5.1578	1.0723	5.7749	2.1472	6.0207	4.7426	5.6089		6.7120	2.4147	4.9022	2.4555	7.0711	5.2017	6.6647
H14	3.7665	3.3728	4.6381	2.1017	5.1578	3.3470	5.7749	1.0723	6.0207	2.1472	5.6089	4.7426	6.7120		4.9022	2.4147	7.0711	2.4555	6.6647	5.2017
H15	3.3495	2.1658	1.0727	2.8385	3.8731	4.6068	2.1115	4.1793	3.4039	4.9364	5.3049	5.6360	2.4147	4.9022		2.7116	4.2636	5.9952	6.1283	6.6761
H16	3.3495	2.1658	2.8385	1.0727	4.6068	3.8731	4.1793	2.1115	4.9364	3.4039	5.6360	5.3049	4.9022	2.4147	2.7116		5.9952	4.2636	6.6761	6.1283
H17	3.3590	3.9007	3.3914	5.3092	2.1291	4.4232	2.1573	6.0068	1.0726	5.6595	2.9851	4.2027	2.4555	7.0711	4.2636	5.9952		6.5510	3.0523	5.1245
H18	3.3590	3.9007	5.3092	3.3914	4.4232	2.1291	6.0068	2.1573	5.6595	1.0726	4.2027	2.9851	7.0711	2.4555	5.9952	4.2636	6.5510		5.1245	3.0523
H19	3.3269	4.6237	5.0586	5.6724	2.2653	3.3266	4.4322	5.6615	3.0651	4.6461	1.0697	2.1447	5.2017	6.6647	6.1283	6.6761	3.0523	5.1245		2.5864
H20	3.3269	4.6237	5.6724	5.0586	3.3266	2.2653	5.6615	4.4322	4.6461	3.0651	2.1447	1.0697	6.6647	5.2017	6.6761	6.1283	5.1245	3.0523	2.5864

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.937	C1	C2	C4	115.937
C1	C5	C9	118.037	C1	C5	C11	106.053
C1	C6	C10	118.037	C1	C6	C12	106.053
C2	C1	C5	125.045	C2	C1	C6	125.045
C2	C3	C7	119.802	C2	C3	H15	120.339
C2	C4	C8	119.802	C2	C4	H16	120.339
C3	C2	C4	128.126	C3	C7	C9	122.569
C3	C7	H13	118.958	C4	C8	H14	118.958
C4	C8	H18	148.243	C5	C1	C6	109.911
C5	C9	C7	118.610	C5	C9	H17	122.006
C5	C11	C12	108.992	C5	C11	H19	125.241
C6	C10	C8	118.610	C6	C10	H18	122.006
C6	C12	C11	108.992	C6	C12	H20	125.241
C7	C3	H15	119.859	C7	C9	H17	119.384
C8	C4	H16	119.859	C8	C10	H18	119.384
C9	C5	C11	135.910	C9	C7	H13	118.473
C10	C6	C12	135.910	C10	C8	H14	118.473
C11	C12	H20	125.767	C12	C11	H19	125.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.328
2	C	-0.126
3	C	-0.107
4	C	-0.107
5	C	-0.154
6	C	-0.154
7	C	-0.090
8	C	-0.090
9	C	-0.022
10	C	-0.022
11	C	-0.121
12	C	-0.121
13	H	0.093
14	H	0.093
15	H	0.094
16	H	0.094
17	H	0.098
18	H	0.098
19	H	0.108
20	H	0.108

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	0.081	0.081
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-76.360	0.000	0.000
y	0.000	-59.745	0.000
z	0.000	0.000	-61.290

Traceless
	x	y	z
x	-15.843	0.000	0.000
y	0.000	9.080	0.000
z	0.000	0.000	6.762

Polar
3z²-r²	13.525
x²-y²	-16.615
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	10.045	0.000	0.000
y	0.000	26.082	0.000
z	0.000	0.000	21.719

<r²> (average value of r²) Å²

<r²>	456.683
(<r²>)^1/2	21.370

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)