CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-462.164534
Energy at 298.15K	-462.172687
HF Energy	-462.164534
Nuclear repulsion energy	611.345949

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3118	21.65
2	A₁	3188	3076	17.09
3	A₁	3173	3062	28.19
4	A₁	3162	3051	1.38
5	A₁	1646	1589	0.21
6	A₁	1627	1570	0.01
7	A₁	1538	1484	11.19
8	A₁	1464	1413	36.15
9	A₁	1446	1395	1.32
10	A₁	1384	1336	0.91
11	A₁	1268	1224	0.67
12	A₁	1203	1160	3.59
13	A₁	1108	1069	10.50
14	A₁	1056	1019	1.93
15	A₁	1018	982	2.04
16	A₁	808	779	0.44
17	A₁	668	645	0.27
18	A₁	552	532	2.94
19	A₁	417	402	1.60
20	A₂	957	924	0.00
21	A₂	920	888	0.00
22	A₂	909	877	0.00
23	A₂	772	745	0.00
24	A₂	676	653	0.00
25	A₂	579	558	0.00
26	A₂	371	358	0.00
27	A₂	210	203	0.00
28	B₁	966	932	0.95
29	B₁	923	891	2.06
30	B₁	857	827	36.03
31	B₁	797	770	31.31
32	B₁	754	727	34.23
33	B₁	617	596	0.14
34	B₁	457	441	0.00
35	B₁	230	222	3.53
36	B₁	164	158	3.90
37	B₂	3209	3097	2.59
38	B₂	3186	3075	53.96
39	B₂	3172	3061	9.42
40	B₂	3161	3051	0.02
41	B₂	1653	1595	2.56
42	B₂	1513	1460	10.96
43	B₂	1487	1435	19.20
44	B₂	1425	1375	3.27
45	B₂	1335	1288	0.71
46	B₂	1247	1203	5.03
47	B₂	1224	1181	1.51
48	B₂	1179	1138	2.84
49	B₂	1107	1069	1.70
50	B₂	1035	999	0.01
51	B₂	867	836	3.64
52	B₂	681	657	0.00
53	B₂	508	490	1.43
54	B₂	466	450	1.21

Unscaled Zero Point Vibrational Energy (zpe) 34783.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33566.4 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 TPSSh/6-31G(2df,p)

A	B	C
0.05048	0.04075	0.02255

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

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

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.141
C2	0.000	1.254
C3	1.284	1.878
C4	-1.284	1.878
C5	1.164	-0.949
C6	-1.164	-0.949
C7	2.428	1.104
C8	-2.428	1.104
C9	2.391	-0.324
C10	-2.391	-0.324
C11	0.680	-2.343
C12	-0.680	-2.343
H13	3.399	1.592
H14	-3.399	1.592
H15	1.359	2.962
H16	-1.359	2.962
H17	3.326	-0.878
H18	-3.326	-0.878
H19	1.319	-3.217
H20	-1.319	-3.217

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		1.3941	2.3926	2.3926	1.4175	1.4175	2.7287	2.7287	2.3982	2.3982	2.3048	2.3048	3.8148	3.8148	3.3876	3.3876	3.4065	3.4065	3.3476	3.3476
C2	1.3941		1.4279	1.4279	2.4916	2.4916	2.4328	2.4328	2.8645	2.8645	3.6600	3.6600	3.4155	3.4155	2.1836	2.1836	3.9501	3.9501	4.6613	4.6613
C3	2.3926	1.4279		2.5679	2.8303	3.7401	1.3816	3.7921	2.4646	4.2843	4.2640	4.6556	2.1341	4.6914	1.0866	2.8570	3.4301	5.3708	5.0956	5.7220
C4	2.3926	1.4279	2.5679		3.7401	2.8303	3.7921	1.3816	4.2843	2.4646	4.6556	4.2640	4.6914	2.1341	2.8570	1.0866	5.3708	3.4301	5.7220	5.0956
C5	1.4175	2.4916	2.8303	3.7401		2.3281	2.4115	4.1379	1.3776	3.6099	1.4749	2.3113	3.3841	5.2227	3.9166	4.6550	2.1629	4.4903	2.2731	3.3630
C6	1.4175	2.4916	3.7401	2.8303	2.3281		4.1379	2.4115	3.6099	1.3776	2.3113	1.4749	5.2227	3.3841	4.6550	3.9166	4.4903	2.1629	3.3630	2.2731
C7	2.7287	2.4328	1.3816	3.7921	2.4115	4.1379		4.8565	1.4282	5.0265	3.8648	4.6415	1.0861	5.8473	2.1435	4.2189	2.1757	6.0858	4.4614	5.7200
C8	2.7287	2.4328	3.7921	1.3816	4.1379	2.4115	4.8565		5.0265	1.4282	4.6415	3.8648	5.8473	1.0861	4.2189	2.1435	6.0858	2.1757	5.7200	4.4614
C9	2.3982	2.8645	2.4646	4.2843	1.3776	3.6099	1.4282	5.0265		4.7825	2.6466	3.6756	2.1643	6.0985	3.4440	4.9864	1.0865	5.7437	3.0858	4.7055
C10	2.3982	2.8645	4.2843	2.4646	3.6099	1.3776	5.0265	1.4282	4.7825		3.6756	2.6466	6.0985	2.1643	4.9864	3.4440	5.7437	1.0865	4.7055	3.0858
C11	2.3048	3.6600	4.2640	4.6556	1.4749	2.3113	3.8648	4.6415	2.6466	3.6756		1.3603	4.7824	5.6673	5.3483	5.6835	3.0240	4.2653	1.0832	2.1824
C12	2.3048	3.6600	4.6556	4.2640	2.3113	1.4749	4.6415	3.8648	3.6756	2.6466	1.3603		5.6673	4.7824	5.6835	5.3483	4.2653	3.0240	2.1824	1.0832
H13	3.8148	3.4155	2.1341	4.6914	3.3841	5.2227	1.0861	5.8473	2.1643	6.0985	4.7824	5.6673		6.7974	2.4569	4.9516	2.4708	7.1636	5.2394	6.7370
H14	3.8148	3.4155	4.6914	2.1341	5.2227	3.3841	5.8473	1.0861	6.0985	2.1643	5.6673	4.7824	6.7974		4.9516	2.4569	7.1636	2.4708	6.7370	5.2394
H15	3.3876	2.1836	1.0866	2.8570	3.9166	4.6550	2.1435	4.2189	3.4440	4.9864	5.3483	5.6835	2.4569	4.9516		2.7189	4.3142	6.0578	6.1796	6.7351
H16	3.3876	2.1836	2.8570	1.0866	4.6550	3.9166	4.2189	2.1435	4.9864	3.4440	5.6835	5.3483	4.9516	2.4569	2.7189		6.0578	4.3142	6.7351	6.1796
H17	3.4065	3.9501	3.4301	5.3708	2.1629	4.4903	2.1757	6.0858	1.0865	5.7437	3.0240	4.2653	2.4708	7.1636	4.3142	6.0578		6.6514	3.0819	5.2009
H18	3.4065	3.9501	5.3708	3.4301	4.4903	2.1629	6.0858	2.1757	5.7437	1.0865	4.2653	3.0240	7.1636	2.4708	6.0578	4.3142	6.6514		5.2009	3.0819
H19	3.3476	4.6613	5.0956	5.7220	2.2731	3.3630	4.4614	5.7200	3.0858	4.7055	1.0832	2.1824	5.2394	6.7370	6.1796	6.7351	3.0819	5.2009		2.6387
H20	3.3476	4.6613	5.7220	5.0956	3.3630	2.2731	5.7200	4.4614	4.7055	3.0858	2.1824	1.0832	6.7370	5.2394	6.7351	6.1796	5.2009	3.0819	2.6387

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.949	C1	C2	C4	115.949
C1	C5	C9	118.185	C1	C5	C11	105.642
C1	C6	C10	118.185	C1	C6	C12	105.642
C2	C1	C5	124.794	C2	C1	C6	124.794
C2	C3	C7	119.972	C2	C3	H15	119.935
C2	C4	C8	119.972	C2	C4	H16	119.935
C3	C2	C4	128.102	C3	C7	C9	122.593
C3	C7	H13	119.238	C4	C8	H14	119.238
C4	C8	H18	148.440	C5	C1	C6	110.412
C5	C9	C7	118.507	C5	C9	H17	122.305
C5	C11	C12	109.152	C5	C11	H19	124.684
C6	C10	C8	118.507	C6	C10	H18	122.305
C6	C12	C11	109.152	C6	C12	H20	124.684
C7	C3	H15	120.093	C7	C9	H17	119.188
C8	C4	H16	120.093	C8	C10	H18	119.188
C9	C5	C11	136.173	C9	C7	H13	118.169
C10	C6	C12	136.173	C10	C8	H14	118.169
C11	C12	H20	126.164	C12	C11	H19	126.164

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: TPSSh/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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All results from a given calculation for C12H8 (Acenaphthylene)

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

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)