CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-462.275449
Energy at 298.15K	-462.283671
HF Energy	-462.275449
Nuclear repulsion energy	612.444387

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3118	18.40
2	A₁	3179	3078	15.37
3	A₁	3165	3065	25.59
4	A₁	3154	3054	1.31
5	A₁	1649	1597	0.59
6	A₁	1630	1578	0.00
7	A₁	1536	1487	12.73
8	A₁	1462	1416	38.26
9	A₁	1451	1405	0.00
10	A₁	1388	1344	1.84
11	A₁	1274	1234	0.54
12	A₁	1204	1165	3.07
13	A₁	1106	1071	11.54
14	A₁	1057	1024	2.39
15	A₁	1024	992	1.53
16	A₁	814	788	0.39
17	A₁	669	648	0.28
18	A₁	555	538	2.94
19	A₁	418	405	1.90
20	A₂	981	950	0.00
21	A₂	935	905	0.00
22	A₂	922	893	0.00
23	A₂	769	744	0.00
24	A₂	674	653	0.00
25	A₂	584	565	0.00
26	A₂	373	361	0.00
27	A₂	210	203	0.00
28	B₁	989	958	0.98
29	B₁	935	905	1.78
30	B₁	850	823	43.64
31	B₁	792	767	39.15
32	B₁	748	724	44.57
33	B₁	616	597	0.15
34	B₁	457	443	0.00
35	B₁	228	221	4.37
36	B₁	160	155	5.75
37	B₂	3199	3097	2.42
38	B₂	3178	3077	48.84
39	B₂	3164	3064	8.59
40	B₂	3154	3054	0.04
41	B₂	1655	1603	2.65
42	B₂	1517	1469	10.93
43	B₂	1490	1443	17.84
44	B₂	1426	1381	4.83
45	B₂	1338	1296	0.60
46	B₂	1250	1210	4.24
47	B₂	1227	1188	1.86
48	B₂	1179	1141	3.40
49	B₂	1114	1078	1.97
50	B₂	1037	1004	0.23
51	B₂	874	846	3.68
52	B₂	687	665	0.01
53	B₂	511	495	1.50
54	B₂	467	452	1.34

Unscaled Zero Point Vibrational Energy (zpe) 34820.0 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 33716.2 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 TPSSh/cc-pVTZ

A	B	C
0.05066	0.04090	0.02263

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.140
C2	0.000	1.251
C3	1.281	1.875
C4	-1.281	1.875
C5	1.161	-0.947
C6	-1.161	-0.947
C7	2.423	1.102
C8	-2.423	1.102
C9	2.386	-0.323
C10	-2.386	-0.323
C11	0.679	-2.339
C12	-0.679	-2.339
H13	3.391	1.590
H14	-3.391	1.590
H15	1.358	2.957
H16	-1.358	2.957
H17	3.319	-0.876
H18	-3.319	-0.876
H19	1.316	-3.213
H20	-1.316	-3.213

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		1.3907	2.3878	2.3878	1.4143	1.4143	2.7231	2.7231	2.3934	2.3934	2.3011	2.3011	3.8070	3.8070	3.3811	3.3811	3.3997	3.3997	3.3424	3.3424
C2	1.3907		1.4253	1.4253	2.4856	2.4856	2.4277	2.4277	2.8584	2.8584	3.6530	3.6530	3.4083	3.4083	2.1803	2.1803	3.9419	3.9419	4.6532	4.6532
C3	2.3878	1.4253		2.5628	2.8243	3.7323	1.3785	3.7843	2.4596	4.2757	4.2564	4.6471	2.1291	4.6815	1.0845	2.8522	3.4233	5.3602	5.0876	5.7119
C4	2.3878	1.4253	2.5628		3.7323	2.8243	3.7843	1.3785	4.2757	2.4596	4.6471	4.2564	4.6815	2.1291	2.8522	1.0845	5.3602	3.4233	5.7119	5.0876
C5	1.4143	2.4856	2.8243	3.7323		2.3229	2.4065	4.1290	1.3748	3.6023	1.4731	2.3072	3.3775	5.2118	3.9084	4.6458	2.1587	4.4810	2.2709	3.3569
C6	1.4143	2.4856	3.7323	2.8243	2.3229		4.1290	2.4065	3.6023	1.3748	2.3072	1.4731	5.2118	3.3775	4.6458	3.9084	4.4810	2.1587	3.3569	2.2709
C7	2.7231	2.4277	1.3785	3.7843	2.4065	4.1290		4.8464	1.4254	5.0162	3.8579	4.6328	1.0839	5.8349	2.1386	4.2111	2.1717	6.0735	4.4549	5.7094
C8	2.7231	2.4277	3.7843	1.3785	4.1290	2.4065	4.8464		5.0162	1.4254	4.6328	3.8579	5.8349	1.0839	4.2111	2.1386	6.0735	2.1717	5.7094	4.4549
C9	2.3934	2.8584	2.4596	4.2757	1.3748	3.6023	1.4254	5.0162		4.7728	2.6421	3.6687	2.1604	6.0860	3.4368	4.9771	1.0845	5.7322	3.0820	4.6964
C10	2.3934	2.8584	4.2757	2.4596	3.6023	1.3748	5.0162	1.4254	4.7728		3.6687	2.6421	6.0860	2.1604	4.9771	3.4368	5.7322	1.0845	4.6964	3.0820
C11	2.3011	3.6530	4.2564	4.6471	1.4731	2.3072	3.8579	4.6328	2.6421	3.6687		1.3575	4.7740	5.6567	5.3386	5.6734	3.0183	4.2569	1.0813	2.1774
C12	2.3011	3.6530	4.6471	4.2564	2.3072	1.4731	4.6328	3.8579	3.6687	2.6421	1.3575		5.6567	4.7740	5.6734	5.3386	4.2569	3.0183	2.1774	1.0813
H13	3.8070	3.4083	2.1291	4.6815	3.3775	5.2118	1.0839	5.8349	2.1604	6.0860	4.7740	5.6567		6.7827	2.4503	4.9418	2.4669	7.1491	5.2318	6.7244
H14	3.8070	3.4083	4.6815	2.1291	5.2118	3.3775	5.8349	1.0839	6.0860	2.1604	5.6567	4.7740	6.7827		4.9418	2.4503	7.1491	2.4669	6.7244	5.2318
H15	3.3811	2.1803	1.0845	2.8522	3.9084	4.6458	2.1386	4.2111	3.4368	4.9771	5.3386	5.6734	2.4503	4.9418		2.7154	4.3053	6.0466	6.1694	6.7235
H16	3.3811	2.1803	2.8522	1.0845	4.6458	3.9084	4.2111	2.1386	4.9771	3.4368	5.6734	5.3386	4.9418	2.4503	2.7154		6.0466	4.3053	6.7235	6.1694
H17	3.3997	3.9419	3.4233	5.3602	2.1587	4.4810	2.1717	6.0735	1.0845	5.7322	3.0183	4.2569	2.4669	7.1491	4.3053	6.0466		6.6380	3.0779	5.1902
H18	3.3997	3.9419	5.3602	3.4233	4.4810	2.1587	6.0735	2.1717	5.7322	1.0845	4.2569	3.0183	7.1491	2.4669	6.0466	4.3053	6.6380		5.1902	3.0779
H19	3.3424	4.6532	5.0876	5.7119	2.2709	3.3569	4.4549	5.7094	3.0820	4.6964	1.0813	2.1774	5.2318	6.7244	6.1694	6.7235	3.0779	5.1902		2.6311
H20	3.3424	4.6532	5.7119	5.0876	3.3569	2.2709	5.7094	4.4549	4.6964	3.0820	2.1774	1.0813	6.7244	5.2318	6.7235	6.1694	5.1902	3.0779	2.6311

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.969	C1	C2	C4	115.969
C1	C5	C9	118.204	C1	C5	C11	105.662
C1	C6	C10	118.204	C1	C6	C12	105.662
C2	C1	C5	124.791	C2	C1	C6	124.791
C2	C3	C7	119.950	C2	C3	H15	120.003
C2	C4	C8	119.950	C2	C4	H16	120.003
C3	C2	C4	128.062	C3	C7	C9	122.601
C3	C7	H13	119.193	C4	C8	H14	119.193
C4	C8	H18	148.443	C5	C1	C6	110.419
C5	C9	C7	118.485	C5	C9	H17	122.311
C5	C11	C12	109.129	C5	C11	H19	124.793
C6	C10	C8	118.485	C6	C10	H18	122.311
C6	C12	C11	109.129	C6	C12	H20	124.793
C7	C3	H15	120.048	C7	C9	H17	119.204
C8	C4	H16	120.048	C8	C10	H18	119.204
C9	C5	C11	136.134	C9	C7	H13	118.205
C10	C6	C12	136.134	C10	C8	H14	118.205
C11	C12	H20	126.079	C12	C11	H19	126.079

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.164
2	C	0.033
3	C	-0.105
4	C	-0.105
5	C	0.030
6	C	0.030
7	C	-0.102
8	C	-0.102
9	C	-0.099
10	C	-0.099
11	C	-0.156
12	C	-0.156
13	H	0.089
14	H	0.089
15	H	0.079
16	H	0.079
17	H	0.079
18	H	0.079
19	H	0.088
20	H	0.088

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	0.339	0.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.683	0.000	0.000
y	0.000	27.072	0.000
z	0.000	0.000	23.678

<r²> (average value of r²) Å²

<r²>	460.951
(<r²>)^1/2	21.470

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: TPSSh/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: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)