CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-461.913658
Energy at 298.15K	-461.921622
HF Energy	-461.913658
Nuclear repulsion energy	610.429350

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3131	19.24
2	A₁	3131	3090	16.00
3	A₁	3116	3075	28.64
4	A₁	3106	3065	1.07
5	A₁	1610	1589	1.97
6	A₁	1593	1572	0.00
7	A₁	1489	1470	12.86
8	A₁	1435	1416	33.25
9	A₁	1416	1397	1.66
10	A₁	1358	1340	2.82
11	A₁	1248	1232	0.18
12	A₁	1181	1166	2.98
13	A₁	1079	1065	12.32
14	A₁	1037	1023	2.46
15	A₁	1012	999	0.89
16	A₁	804	794	0.31
17	A₁	665	656	0.26
18	A₁	556	549	2.76
19	A₁	416	411	2.04
20	A₂	954	942	0.00
21	A₂	903	891	0.00
22	A₂	890	878	0.00
23	A₂	741	731	0.00
24	A₂	650	642	0.00
25	A₂	563	556	0.00
26	A₂	362	357	0.00
27	A₂	201	198	0.00
28	B₁	961	949	0.95
29	B₁	906	894	1.51
30	B₁	813	803	56.51
31	B₁	761	751	32.31
32	B₁	712	702	46.86
33	B₁	597	589	0.09
34	B₁	443	437	0.02
35	B₁	216	213	3.53
36	B₁	148	146	6.78
37	B₂	3153	3112	2.78
38	B₂	3130	3089	52.57
39	B₂	3115	3075	9.86
40	B₂	3105	3065	0.01
41	B₂	1612	1591	2.93
42	B₂	1479	1460	7.23
43	B₂	1452	1433	17.72
44	B₂	1395	1377	5.33
45	B₂	1307	1290	0.76
46	B₂	1225	1209	3.70
47	B₂	1202	1186	1.07
48	B₂	1157	1142	2.92
49	B₂	1092	1077	1.88
50	B₂	1020	1006	0.95
51	B₂	864	853	3.23
52	B₂	688	679	0.02
53	B₂	511	504	1.55
54	B₂	464	458	1.44

Unscaled Zero Point Vibrational Energy (zpe) 34104.7 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 33661.4 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 B97D3/6-311+G(3df,2p)

A	B	C
0.05033	0.04063	0.02248

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.141
C2	0.000	1.256
C3	1.281	1.881
C4	-1.281	1.881
C5	1.162	-0.953
C6	-1.162	-0.953
C7	2.430	1.104
C8	-2.430	1.104
C9	2.392	-0.320
C10	-2.392	-0.320
C11	0.685	-2.346
C12	-0.685	-2.346
H13	3.399	1.596
H14	-3.399	1.596
H15	1.357	2.965
H16	-1.357	2.965
H17	3.325	-0.879
H18	-3.325	-0.879
H19	1.322	-3.222
H20	-1.322	-3.222

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		1.3972	2.3941	2.3941	1.4177	1.4177	2.7305	2.7305	2.3987	2.3987	2.3080	2.3080	3.8170	3.8170	3.3902	3.3902	3.4054	3.4054	3.3520	3.3520
C2	1.3972		1.4257	1.4257	2.4961	2.4961	2.4345	2.4345	2.8644	2.8644	3.6658	3.6658	3.4158	3.4158	2.1827	2.1827	3.9508	3.9508	4.6685	4.6685
C3	2.3941	1.4257		2.5627	2.8366	3.7421	1.3864	3.7916	2.4652	4.2822	4.2683	4.6614	2.1366	4.6889	1.0870	2.8526	3.4336	5.3694	5.1027	5.7284
C4	2.3941	1.4257	2.5627		3.7421	2.8366	3.7916	1.3864	4.2822	2.4652	4.6614	4.2683	4.6889	2.1366	2.8526	1.0870	5.3694	3.4336	5.7284	5.1027
C5	1.4177	2.4961	2.8366	3.7421		2.3245	2.4165	4.1395	1.3833	3.6103	1.4719	2.3130	3.3911	5.2250	3.9233	4.6585	2.1637	4.4876	2.2740	3.3642
C6	1.4177	2.4961	3.7421	2.8366	2.3245		4.1395	2.4165	3.6103	1.3833	2.3130	1.4719	5.2250	3.3911	4.6585	3.9233	4.4876	2.1637	3.3642	2.2740
C7	2.7305	2.4345	1.3864	3.7916	2.4165	4.1395		4.8596	1.4246	5.0277	3.8659	4.6477	1.0866	5.8493	2.1481	4.2195	2.1753	6.0865	4.4653	5.7262
C8	2.7305	2.4345	3.7916	1.3864	4.1395	2.4165	4.8596		5.0277	1.4246	4.6477	3.8659	5.8493	1.0866	4.2195	2.1481	6.0865	2.1753	5.7262	4.4653
C9	2.3987	2.8644	2.4652	4.2822	1.3833	3.6103	1.4246	5.0277		4.7841	2.6491	3.6837	2.1641	6.0995	3.4443	4.9848	1.0871	5.7440	3.0926	4.7133
C10	2.3987	2.8644	4.2822	2.4652	3.6103	1.3833	5.0277	1.4246	4.7841		3.6837	2.6491	6.0995	2.1641	4.9848	3.4443	5.7440	1.0871	4.7133	3.0926
C11	2.3080	3.6658	4.2683	4.6614	1.4719	2.3130	3.8659	4.6477	2.6491	3.6837		1.3696	4.7853	5.6753	5.3531	5.6898	3.0201	4.2695	1.0834	2.1899
C12	2.3080	3.6658	4.6614	4.2683	2.3130	1.4719	4.6477	3.8659	3.6837	2.6491	1.3696		5.6753	4.7853	5.6898	5.3531	4.2695	3.0201	2.1899	1.0834
H13	3.8170	3.4158	2.1366	4.6889	3.3911	5.2250	1.0866	5.8493	2.1641	6.0995	4.7853	5.6753		6.7977	2.4586	4.9493	2.4753	7.1643	5.2458	6.7449
H14	3.8170	3.4158	4.6889	2.1366	5.2250	3.3911	5.8493	1.0866	6.0995	2.1641	5.6753	4.7853	6.7977		4.9493	2.4586	7.1643	2.4753	6.7449	5.2458
H15	3.3902	2.1827	1.0870	2.8526	3.9233	4.6585	2.1481	4.2195	3.4443	4.9848	5.3531	5.6898	2.4586	4.9493		2.7142	4.3181	6.0575	6.1870	6.7421
H16	3.3902	2.1827	2.8526	1.0870	4.6585	3.9233	4.2195	2.1481	4.9848	3.4443	5.6898	5.3531	4.9493	2.4586	2.7142		6.0575	4.3181	6.7421	6.1870
H17	3.4054	3.9508	3.4336	5.3694	2.1637	4.4876	2.1753	6.0865	1.0871	5.7440	3.0201	4.2695	2.4753	7.1643	4.3181	6.0575		6.6494	3.0823	5.2042
H18	3.4054	3.9508	5.3694	3.4336	4.4876	2.1637	6.0865	2.1753	5.7440	1.0871	4.2695	3.0201	7.1643	2.4753	6.0575	4.3181	6.6494		5.2042	3.0823
H19	3.3520	4.6685	5.1027	5.7284	2.2740	3.3642	4.4653	5.7262	3.0926	4.7133	1.0834	2.1899	5.2458	6.7449	6.1870	6.7421	3.0823	5.2042		2.6443
H20	3.3520	4.6685	5.7284	5.1027	3.3642	2.2740	5.7262	4.4653	4.7133	3.0926	2.1899	1.0834	6.7449	5.2458	6.7421	6.1870	5.2042	3.0823	2.6443

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.010	C1	C2	C4	116.010
C1	C5	C9	117.857	C1	C5	C11	106.014
C1	C6	C10	117.857	C1	C6	C12	106.014
C2	C1	C5	124.931	C2	C1	C6	124.931
C2	C3	C7	119.904	C2	C3	H15	120.023
C2	C4	C8	119.904	C2	C4	H16	120.023
C3	C2	C4	127.981	C3	C7	C9	122.568
C3	C7	H13	119.057	C4	C8	H14	119.057
C4	C8	H18	148.393	C5	C1	C6	110.139
C5	C9	C7	118.731	C5	C9	H17	121.928
C5	C11	C12	108.916	C5	C11	H19	125.003
C6	C10	C8	118.731	C6	C10	H18	121.928
C6	C12	C11	108.916	C6	C12	H20	125.003
C7	C3	H15	120.073	C7	C9	H17	119.341
C8	C4	H16	120.073	C8	C10	H18	119.341
C9	C5	C11	136.129	C9	C7	H13	118.375
C10	C6	C12	136.129	C10	C8	H14	118.375
C11	C12	H20	126.080	C12	C11	H19	126.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.177
2	C	0.702
3	C	-0.261
4	C	-0.261
5	C	0.632
6	C	0.632
7	C	-0.413
8	C	-0.413
9	C	-0.363
10	C	-0.363
11	C	-0.277
12	C	-0.277
13	H	0.096
14	H	0.096
15	H	0.100
16	H	0.100
17	H	0.102
18	H	0.102
19	H	0.119
20	H	0.119

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	0.362	0.362
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-74.792	0.000	0.000
y	0.000	-60.046	0.000
z	0.000	0.000	-62.127

Traceless
	x	y	z
x	-13.706	0.000	0.000
y	0.000	8.413	0.000
z	0.000	0.000	5.292

Polar
3z²-r²	10.584
x²-y²	-14.746
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	11.203	0.000	0.000
y	0.000	28.640	0.000
z	0.000	0.000	25.452

<r²> (average value of r²) Å²

<r²>	464.240
(<r²>)^1/2	21.546

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)