CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-461.927793
Energy at 298.15K	-461.935820
HF Energy	-461.927793
Nuclear repulsion energy	610.536109

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3129	18.98
2	A₁	3136	3088	15.84
3	A₁	3122	3074	28.31
4	A₁	3111	3064	1.14
5	A₁	1611	1586	1.96
6	A₁	1595	1570	0.00
7	A₁	1491	1469	12.79
8	A₁	1436	1414	33.60
9	A₁	1418	1396	1.55
10	A₁	1358	1337	2.61
11	A₁	1249	1230	0.20
12	A₁	1181	1163	2.93
13	A₁	1077	1060	12.46
14	A₁	1037	1022	2.33
15	A₁	1012	997	0.88
16	A₁	807	795	0.30
17	A₁	666	655	0.26
18	A₁	556	548	2.77
19	A₁	416	410	2.04
20	A₂	954	940	0.00
21	A₂	902	889	0.00
22	A₂	889	875	0.00
23	A₂	742	731	0.00
24	A₂	659	649	0.00
25	A₂	570	561	0.00
26	A₂	364	358	0.00
27	A₂	202	199	0.00
28	B₁	960	945	0.97
29	B₁	906	892	1.48
30	B₁	833	820	33.19
31	B₁	766	754	53.01
32	B₁	720	709	47.58
33	B₁	604	595	0.06
34	B₁	448	441	0.01
35	B₁	218	214	3.78
36	B₁	149	147	6.55
37	B₂	3158	3110	2.85
38	B₂	3135	3087	51.88
39	B₂	3121	3073	9.63
40	B₂	3111	3064	0.00
41	B₂	1614	1589	2.86
42	B₂	1481	1458	7.28
43	B₂	1454	1432	17.90
44	B₂	1396	1375	5.21
45	B₂	1307	1287	0.81
46	B₂	1226	1207	3.51
47	B₂	1202	1183	1.26
48	B₂	1157	1139	2.81
49	B₂	1095	1078	2.09
50	B₂	1021	1005	0.94
51	B₂	869	856	3.28
52	B₂	689	678	0.02
53	B₂	511	503	1.57
54	B₂	464	457	1.43

Unscaled Zero Point Vibrational Energy (zpe) 34175.1 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 33652.2 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/aug-cc-pVTZ

A	B	C
0.05035	0.04064	0.02249

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

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	2.429	1.104
C8	-2.429	1.104
C9	2.392	-0.320
C10	-2.392	-0.320
C11	0.685	-2.345
C12	-0.685	-2.345
H13	3.398	1.595
H14	-3.398	1.595
H15	1.358	2.965
H16	-1.358	2.965
H17	3.324	-0.878
H18	-3.324	-0.878
H19	1.321	-3.221
H20	-1.321	-3.221

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	2.3937	2.3937	1.4175	1.4175	2.7297	2.7297	2.3985	2.3985	2.3076	2.3076	3.8159	3.8159	3.3898	3.3898	3.4050	3.4050	3.3515	3.3515
C2	1.3972		1.4256	1.4256	2.4959	2.4959	2.4340	2.4340	2.8643	2.8643	3.6654	3.6654	3.4149	3.4149	2.1826	2.1826	3.9504	3.9504	4.6681	4.6681
C3	2.3937	1.4256		2.5628	2.8361	3.7416	1.3861	3.7911	2.4649	4.2820	4.2675	4.6606	2.1358	4.6881	1.0867	2.8533	3.4330	5.3688	5.1020	5.7274
C4	2.3937	1.4256	2.5628		3.7416	2.8361	3.7911	1.3861	4.2820	2.4649	4.6606	4.2675	4.6881	2.1358	2.8533	1.0867	5.3688	3.4330	5.7274	5.1020
C5	1.4175	2.4959	2.8361	3.7416		2.3241	2.4157	4.1385	1.3831	3.6098	1.4716	2.3125	3.3900	5.2237	3.9225	4.6581	2.1635	4.4870	2.2738	3.3634
C6	1.4175	2.4959	3.7416	2.8361	2.3241		4.1385	2.4157	3.6098	1.3831	2.3125	1.4716	5.2237	3.3900	4.6581	3.9225	4.4870	2.1635	3.3634	2.2738
C7	2.7297	2.4340	1.3861	3.7911	2.4157	4.1385		4.8585	1.4242	5.0269	3.8648	4.6464	1.0863	5.8480	2.1472	4.2198	2.1747	6.0854	4.4645	5.7247
C8	2.7297	2.4340	3.7911	1.3861	4.1385	2.4157	4.8585		5.0269	1.4242	4.6464	3.8648	5.8480	1.0863	4.2198	2.1472	6.0854	2.1747	5.7247	4.4645
C9	2.3985	2.8643	2.4649	4.2820	1.3831	3.6098	1.4242	5.0269		4.7836	2.6486	3.6830	2.1633	6.0984	3.4435	4.9850	1.0868	5.7433	3.0923	4.7123
C10	2.3985	2.8643	4.2820	2.4649	3.6098	1.3831	5.0269	1.4242	4.7836		3.6830	2.6486	6.0984	2.1633	4.9850	3.4435	5.7433	1.0868	4.7123	3.0923
C11	2.3076	3.6654	4.2675	4.6606	1.4716	2.3125	3.8648	4.6464	2.6486	3.6830		1.3692	4.7840	5.6738	5.3521	5.6889	3.0198	4.2688	1.0832	2.1891
C12	2.3076	3.6654	4.6606	4.2675	2.3125	1.4716	4.6464	3.8648	3.6830	2.6486	1.3692		5.6738	4.7840	5.6889	5.3521	4.2688	3.0198	2.1891	1.0832
H13	3.8159	3.4149	2.1358	4.6881	3.3900	5.2237	1.0863	5.8480	2.1633	6.0984	4.7840	5.6738		6.7961	2.4571	4.9493	2.4745	7.1629	5.2448	6.7432
H14	3.8159	3.4149	4.6881	2.1358	5.2237	3.3900	5.8480	1.0863	6.0984	2.1633	5.6738	4.7840	6.7961		4.9493	2.4571	7.1629	2.4745	6.7432	5.2448
H15	3.3898	2.1826	1.0867	2.8533	3.9225	4.6581	2.1472	4.2198	3.4435	4.9850	5.3521	5.6889	2.4571	4.9493		2.7161	4.3167	6.0574	6.1859	6.7412
H16	3.3898	2.1826	2.8533	1.0867	4.6581	3.9225	4.2198	2.1472	4.9850	3.4435	5.6889	5.3521	4.9493	2.4571	2.7161		6.0574	4.3167	6.7412	6.1859
H17	3.4050	3.9504	3.4330	5.3688	2.1635	4.4870	2.1747	6.0854	1.0868	5.7433	3.0198	4.2688	2.4745	7.1629	4.3167	6.0574		6.6486	3.0823	5.2031
H18	3.4050	3.9504	5.3688	3.4330	4.4870	2.1635	6.0854	2.1747	5.7433	1.0868	4.2688	3.0198	7.1629	2.4745	6.0574	4.3167	6.6486		5.2031	3.0823
H19	3.3515	4.6681	5.1020	5.7274	2.2738	3.3634	4.4645	5.7247	3.0923	4.7123	1.0832	2.1891	5.2448	6.7432	6.1859	6.7412	3.0823	5.2031		2.6430
H20	3.3515	4.6681	5.7274	5.1020	3.3634	2.2738	5.7247	4.4645	4.7123	3.0923	2.1891	1.0832	6.7432	5.2448	6.7412	6.1859	5.2031	3.0823	2.6430

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	117.830	C1	C5	C11	106.003
C1	C6	C10	117.830	C1	C6	C12	106.003
C2	C1	C5	124.936	C2	C1	C6	124.936
C2	C3	C7	119.917	C2	C3	H15	120.034
C2	C4	C8	119.917	C2	C4	H16	120.034
C3	C2	C4	128.021	C3	C7	C9	122.587
C3	C7	H13	119.011	C4	C8	H14	119.011
C4	C8	H18	148.397	C5	C1	C6	110.129
C5	C9	C7	118.740	C5	C9	H17	121.857
C5	C11	C12	108.932	C5	C11	H19	125.054
C6	C10	C8	118.740	C6	C10	H18	121.857
C6	C12	C11	108.932	C6	C12	H20	125.054
C7	C3	H15	120.049	C7	C9	H17	119.403
C8	C4	H16	120.049	C8	C10	H18	119.403
C9	C5	C11	136.167	C9	C7	H13	118.401
C10	C6	C12	136.167	C10	C8	H14	118.401
C11	C12	H20	126.014	C12	C11	H19	126.014

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.140
2	C	0.427
3	C	-0.556
4	C	-0.556
5	C	0.355
6	C	0.355
7	C	-0.294
8	C	-0.294
9	C	-0.564
10	C	-0.564
11	C	-0.838
12	C	-0.838
13	H	0.298
14	H	0.298
15	H	0.224
16	H	0.224
17	H	0.245
18	H	0.245
19	H	0.348
20	H	0.348

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	0.356	0.356
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-74.521	0.000	0.000
y	0.000	-60.238	0.000
z	0.000	0.000	-62.292

Traceless
	x	y	z
x	-13.256	0.000	0.000
y	0.000	8.168	0.000
z	0.000	0.000	5.088

Polar
3z²-r²	10.176
x²-y²	-14.283
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	11.201	0.000	0.000
y	0.000	28.702	0.000
z	0.000	0.000	25.515

<r²> (average value of r²) Å²

<r²>	464.115
(<r²>)^1/2	21.543

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: B97D3/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: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)