CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-462.116287
Energy at 298.15K	-462.124510
HF Energy	-462.116287
Nuclear repulsion energy	611.847367

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3119	16.67
2	A₁	3191	3079	13.53
3	A₁	3176	3065	24.04
4	A₁	3166	3056	1.05
5	A₁	1651	1593	0.12
6	A₁	1635	1578	0.00
7	A₁	1544	1490	10.48
8	A₁	1462	1411	36.39
9	A₁	1447	1396	2.21
10	A₁	1385	1337	1.12
11	A₁	1270	1226	0.69
12	A₁	1204	1162	3.45
13	A₁	1108	1069	10.63
14	A₁	1057	1020	1.99
15	A₁	1023	987	2.20
16	A₁	814	786	0.54
17	A₁	670	646	0.33
18	A₁	559	539	2.89
19	A₁	422	407	1.53
20	A₂	951	917	0.00
21	A₂	918	886	0.00
22	A₂	906	874	0.00
23	A₂	776	749	0.00
24	A₂	684	660	0.00
25	A₂	582	561	0.00
26	A₂	377	364	0.00
27	A₂	214	207	0.00
28	B₁	960	926	1.15
29	B₁	920	888	2.37
30	B₁	872	841	26.26
31	B₁	802	774	37.52
32	B₁	755	729	32.52
33	B₁	623	601	0.09
34	B₁	465	449	0.00
35	B₁	233	225	3.11
36	B₁	167	161	3.60
37	B₂	3211	3099	1.46
38	B₂	3190	3078	44.07
39	B₂	3175	3064	6.85
40	B₂	3166	3055	0.01
41	B₂	1659	1601	2.43
42	B₂	1514	1461	10.98
43	B₂	1489	1437	18.44
44	B₂	1422	1372	3.51
45	B₂	1332	1286	0.72
46	B₂	1246	1202	4.99
47	B₂	1225	1182	2.15
48	B₂	1179	1138	3.82
49	B₂	1110	1071	1.74
50	B₂	1036	1000	0.01
51	B₂	874	844	3.50
52	B₂	691	667	0.01
53	B₂	516	498	1.48
54	B₂	470	454	1.09

Unscaled Zero Point Vibrational Energy (zpe) 34862.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33642.1 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 B3LYP/6-31G(2df,p)

A	B	C
0.05055	0.04083	0.02258

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.140
C2	0.000	1.252
C3	1.283	1.876
C4	-1.283	1.876
C5	1.163	-0.948
C6	-1.163	-0.948
C7	2.426	1.104
C8	-2.426	1.104
C9	2.388	-0.323
C10	-2.388	-0.323
C11	0.679	-2.342
C12	-0.679	-2.342
H13	3.396	1.592
H14	-3.396	1.592
H15	1.357	2.960
H16	-1.357	2.960
H17	3.321	-0.878
H18	-3.321	-0.878
H19	1.318	-3.216
H20	-1.318	-3.216

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		1.3919	2.3898	2.3898	1.4166	1.4166	2.7264	2.7264	2.3952	2.3952	2.3045	2.3045	3.8119	3.8119	3.3837	3.3837	3.4023	3.4023	3.3464	3.3464
C2	1.3919		1.4269	1.4269	2.4887	2.4887	2.4306	2.4306	2.8608	2.8608	3.6577	3.6577	3.4130	3.4130	2.1813	2.1813	3.9458	3.9458	4.6582	4.6582
C3	2.3898	1.4269		2.5661	2.8268	3.7366	1.3795	3.7887	2.4615	4.2796	4.2614	4.6524	2.1321	4.6877	1.0859	2.8539	3.4268	5.3654	5.0924	5.7180
C4	2.3898	1.4269	2.5661		3.7366	2.8268	3.7887	1.3795	4.2796	2.4615	4.6524	4.2614	4.6877	2.1321	2.8539	1.0859	5.3654	3.4268	5.7180	5.0924
C5	1.4166	2.4887	2.8268	3.7366		2.3270	2.4093	4.1347	1.3749	3.6062	1.4759	2.3105	3.3813	5.2190	3.9124	4.6501	2.1588	4.4852	2.2732	3.3616
C6	1.4166	2.4887	3.7366	2.8268	2.3270		4.1347	2.4093	3.6062	1.3749	2.3105	1.4759	5.2190	3.3813	4.6501	3.9124	4.4852	2.1588	3.3616	2.2732
C7	2.7264	2.4306	1.3795	3.7887	2.4093	4.1347		4.8522	1.4276	5.0213	3.8637	4.6387	1.0855	5.8425	2.1415	4.2139	2.1752	6.0796	4.4599	5.7165
C8	2.7264	2.4306	3.7887	1.3795	4.1347	2.4093	4.8522		5.0213	1.4276	4.6387	3.8637	5.8425	1.0855	4.2139	2.1415	6.0796	2.1752	5.7165	4.4599
C9	2.3952	2.8608	2.4615	4.2796	1.3749	3.6062	1.4276	5.0213		4.7763	2.6453	3.6720	2.1637	6.0928	3.4409	4.9805	1.0858	5.7363	3.0845	4.7013
C10	2.3952	2.8608	4.2796	2.4615	3.6062	1.3749	5.0213	1.4276	4.7763		3.6720	2.6453	6.0928	2.1637	4.9805	3.4409	5.7363	1.0858	4.7013	3.0845
C11	2.3045	3.6577	4.2614	4.6524	1.4759	2.3105	3.8637	4.6387	2.6453	3.6720		1.3580	4.7807	5.6638	5.3450	5.6794	3.0205	4.2596	1.0824	2.1796
C12	2.3045	3.6577	4.6524	4.2614	2.3105	1.4759	4.6387	3.8637	3.6720	2.6453	1.3580		5.6638	4.7807	5.6794	5.3450	4.2596	3.0205	2.1796	1.0824
H13	3.8119	3.4130	2.1321	4.6877	3.3813	5.2190	1.0855	5.8425	2.1637	6.0928	4.7807	5.6638		6.7921	2.4553	4.9463	2.4710	7.1569	5.2374	6.7328
H14	3.8119	3.4130	4.6877	2.1321	5.2190	3.3813	5.8425	1.0855	6.0928	2.1637	5.6638	4.7807	6.7921		4.9463	2.4553	7.1569	2.4710	6.7328	5.2374
H15	3.3837	2.1813	1.0859	2.8539	3.9124	4.6501	2.1415	4.2139	3.4409	4.9805	5.3450	5.6794	2.4553	4.9463		2.7145	4.3114	6.0514	6.1757	6.7301
H16	3.3837	2.1813	2.8539	1.0859	4.6501	3.9124	4.2139	2.1415	4.9805	3.4409	5.6794	5.3450	4.9463	2.4553	2.7145		6.0514	4.3114	6.7301	6.1757
H17	3.4023	3.9458	3.4268	5.3654	2.1588	4.4852	2.1752	6.0796	1.0858	5.7363	3.0205	4.2596	2.4710	7.1569	4.3114	6.0514		6.6424	3.0786	5.1946
H18	3.4023	3.9458	5.3654	3.4268	4.4852	2.1588	6.0796	2.1752	5.7363	1.0858	4.2596	3.0205	7.1569	2.4710	6.0514	4.3114	6.6424		5.1946	3.0786
H19	3.3464	4.6582	5.0924	5.7180	2.2732	3.3616	4.4599	5.7165	3.0845	4.7013	1.0824	2.1796	5.2374	6.7328	6.1757	6.7301	3.0786	5.1946		2.6354
H20	3.3464	4.6582	5.7180	5.0924	3.3616	2.2732	5.7165	4.4599	4.7013	3.0845	2.1796	1.0824	6.7328	5.2374	6.7301	6.1757	5.1946	3.0786	2.6354

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.947	C1	C2	C4	115.947
C1	C5	C9	118.188	C1	C5	C11	105.618
C1	C6	C10	118.188	C1	C6	C12	105.618
C2	C1	C5	124.781	C2	C1	C6	124.781
C2	C3	C7	120.009	C2	C3	H15	119.866
C2	C4	C8	120.009	C2	C4	H16	119.866
C3	C2	C4	128.107	C3	C7	C9	122.522
C3	C7	H13	119.273	C4	C8	H14	119.273
C4	C8	H18	148.344	C5	C1	C6	110.438
C5	C9	C7	118.554	C5	C9	H17	122.209
C5	C11	C12	109.163	C5	C11	H19	124.674
C6	C10	C8	118.554	C6	C10	H18	122.209
C6	C12	C11	109.163	C6	C12	H20	124.674
C7	C3	H15	120.125	C7	C9	H17	119.237
C8	C4	H16	120.125	C8	C10	H18	119.237
C9	C5	C11	136.195	C9	C7	H13	118.206
C10	C6	C12	136.195	C10	C8	H14	118.206
C11	C12	H20	126.163	C12	C11	H19	126.163

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: B3LYP/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C12H8 (Acenaphthylene)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)