CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-460.680249
Energy at 298.15K	-460.687794
HF Energy	-459.071932
Nuclear repulsion energy	611.555755

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3087	15.20
2	A₁	3250	3050	10.32
3	A₁	3235	3035	26.33
4	A₁	3226	3027	0.00
5	A₁	1729	1622	0.26
6	A₁	1714	1608	0.00
7	A₁	1616	1516	7.39
8	A₁	1510	1417	29.75
9	A₁	1493	1400	3.20
10	A₁	1435	1347	0.11
11	A₁	1309	1228	0.39
12	A₁	1243	1167	2.86
13	A₁	1145	1075	7.98
14	A₁	1085	1018	1.73
15	A₁	1053	989	1.44
16	A₁	831	780	0.29
17	A₁	683	641	0.56
18	A₁	570	535	2.50
19	A₁	429	402	1.24
20	A₂	897	842	0.00
21	A₂	880	826	0.00
22	A₂	861	808	0.00
23	A₂	757	711	0.00
24	A₂	579	543	0.00
25	A₂	509	477	0.00
26	A₂	358	336	0.00
27	A₂	213	200	0.00
28	B₁	912	855	0.54
29	B₁	878	824	6.75
30	B₁	791	742	112.06
31	B₁	744	698	24.71
32	B₁	570	535	0.01
33	B₁	439	412	0.22
34	B₁	280	263	0.66
35	B₁	213	200	2.95
36	B₁	154	145	5.98
37	B₂	3269	3068	1.04
38	B₂	3250	3049	43.64
39	B₂	3235	3035	3.11
40	B₂	3225	3026	0.02
41	B₂	1738	1630	0.52
42	B₂	1572	1475	19.07
43	B₂	1550	1454	5.13
44	B₂	1463	1373	2.98
45	B₂	1373	1288	0.31
46	B₂	1272	1194	3.29
47	B₂	1260	1182	5.14
48	B₂	1207	1132	9.05
49	B₂	1137	1067	1.27
50	B₂	1049	984	0.62
51	B₂	889	834	3.35
52	B₂	704	661	0.82
53	B₂	526	493	1.19
54	B₂	476	447	0.60

Unscaled Zero Point Vibrational Energy (zpe) 35036.2 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 32874.5 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 MP3=FULL/6-31G*

A	B	C
0.05050	0.04079	0.02256

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.136
C2	0.000	1.252
C3	1.285	1.878
C4	-1.285	1.878
C5	1.164	-0.946
C6	-1.164	-0.946
C7	2.427	1.105
C8	-2.427	1.105
C9	2.389	-0.326
C10	-2.389	-0.326
C11	0.679	-2.345
C12	-0.679	-2.345
H13	3.398	1.593
H14	-3.398	1.593
H15	1.361	2.963
H16	-1.361	2.963
H17	3.323	-0.884
H18	-3.323	-0.884
H19	1.318	-3.221
H20	-1.318	-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		1.3886	2.3893	2.3893	1.4179	1.4179	2.7262	2.7262	2.3966	2.3966	2.3103	2.3103	3.8131	3.8131	3.3852	3.3852	3.4056	3.4056	3.3545	3.3545
C2	1.3886		1.4293	1.4293	2.4874	2.4874	2.4317	2.4317	2.8632	2.8632	3.6604	3.6604	3.4153	3.4153	2.1863	2.1863	3.9501	3.9501	4.6634	4.6634
C3	2.3893	1.4293		2.5701	2.8265	3.7380	1.3793	3.7919	2.4649	4.2844	4.2659	4.6570	2.1323	4.6919	1.0878	2.8601	3.4323	5.3720	5.0992	5.7250
C4	2.3893	1.4293	2.5701		3.7380	2.8265	3.7919	1.3793	4.2844	2.4649	4.6570	4.2659	4.6919	2.1323	2.8601	1.0878	5.3720	3.4323	5.7250	5.0992
C5	1.4179	2.4874	2.8265	3.7380		2.3281	2.4086	4.1356	1.3731	3.6069	1.4804	2.3137	3.3822	5.2213	3.9141	4.6538	2.1594	4.4870	2.2804	3.3669
C6	1.4179	2.4874	3.7380	2.8265	2.3281		4.1356	2.4086	3.6069	1.3731	2.3137	1.4804	5.2213	3.3822	4.6538	3.9141	4.4870	2.1594	3.3669	2.2804
C7	2.7262	2.4317	1.3793	3.7919	2.4086	4.1356		4.8544	1.4312	5.0243	3.8672	4.6419	1.0870	5.8459	2.1424	4.2196	2.1812	6.0840	4.4660	5.7218
C8	2.7262	2.4317	3.7919	1.3793	4.1356	2.4086	4.8544		5.0243	1.4312	4.6419	3.8672	5.8459	1.0870	4.2196	2.1424	6.0840	2.1812	5.7218	4.4660
C9	2.3966	2.8632	2.4649	4.2844	1.3731	3.6069	1.4312	5.0243		4.7782	2.6457	3.6727	2.1683	6.0972	3.4458	4.9882	1.0877	5.7388	3.0872	4.7036
C10	2.3966	2.8632	4.2844	2.4649	3.6069	1.3731	5.0243	1.4312	4.7782		3.6727	2.6457	6.0972	2.1683	4.9882	3.4458	5.7388	1.0877	4.7036	3.0872
C11	2.3103	3.6604	4.2659	4.6570	1.4804	2.3137	3.8672	4.6419	2.6457	3.6727		1.3580	4.7855	5.6684	5.3514	5.6864	3.0201	4.2597	1.0846	2.1807
C12	2.3103	3.6604	4.6570	4.2659	2.3137	1.4804	4.6419	3.8672	3.6727	2.6457	1.3580		5.6684	4.7855	5.6864	5.3514	4.2597	3.0201	2.1807	1.0846
H13	3.8131	3.4153	2.1323	4.6919	3.3822	5.2213	1.0870	5.8459	2.1683	6.0972	4.7855	5.6684		6.7965	2.4548	4.9526	2.4786	7.1628	5.2447	6.7394
H14	3.8131	3.4153	4.6919	2.1323	5.2213	3.3822	5.8459	1.0870	6.0972	2.1683	5.6684	4.7855	6.7965		4.9526	2.4548	7.1628	2.4786	6.7394	5.2447
H15	3.3852	2.1863	1.0878	2.8601	3.9141	4.6538	2.1424	4.2196	3.4458	4.9882	5.3514	5.6864	2.4548	4.9526		2.7224	4.3184	6.0612	6.1844	6.7396
H16	3.3852	2.1863	2.8601	1.0878	4.6538	3.9141	4.2196	2.1424	4.9882	3.4458	5.6864	5.3514	4.9526	2.4548	2.7224		6.0612	4.3184	6.7396	6.1844
H17	3.4056	3.9501	3.4323	5.3720	2.1594	4.4870	2.1812	6.0840	1.0877	5.7388	3.0201	4.2597	2.4786	7.1628	4.3184	6.0612		6.6450	3.0791	5.1956
H18	3.4056	3.9501	5.3720	3.4323	4.4870	2.1594	6.0840	2.1812	5.7388	1.0877	4.2597	3.0201	7.1628	2.4786	6.0612	4.3184	6.6450		5.1956	3.0791
H19	3.3545	4.6634	5.0992	5.7250	2.2804	3.3669	4.4660	5.7218	3.0872	4.7036	1.0846	2.1807	5.2447	6.7394	6.1844	6.7396	3.0791	5.1956		2.6356
H20	3.3545	4.6634	5.7250	5.0992	3.3669	2.2804	5.7218	4.4660	4.7036	3.0872	2.1807	1.0846	6.7394	5.2447	6.7396	6.1844	5.1956	3.0791	2.6356

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.965	C1	C2	C4	115.965
C1	C5	C9	118.331	C1	C5	C11	105.693
C1	C6	C10	118.331	C1	C6	C12	105.693
C2	C1	C5	124.819	C2	C1	C6	124.819
C2	C3	C7	119.941	C2	C3	H15	119.979
C2	C4	C8	119.941	C2	C4	H16	119.979
C3	C2	C4	128.071	C3	C7	C9	122.568
C3	C7	H13	119.204	C4	C8	H14	119.204
C4	C8	H18	148.329	C5	C1	C6	110.362
C5	C9	C7	118.377	C5	C9	H17	122.265
C5	C11	C12	109.126	C5	C11	H19	124.791
C6	C10	C8	118.377	C6	C10	H18	122.265
C6	C12	C11	109.126	C6	C12	H20	124.791
C7	C3	H15	120.080	C7	C9	H17	119.358
C8	C4	H16	120.080	C8	C10	H18	119.358
C9	C5	C11	135.976	C9	C7	H13	118.229
C10	C6	C12	135.976	C10	C8	H14	118.229
C11	C12	H20	126.083	C12	C11	H19	126.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)