CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-460.733505
Energy at 298.15K
HF Energy	-459.144972
Nuclear repulsion energy	609.860041

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3086	16.78
2	A₁	3216	3056	11.22
3	A₁	3198	3039	24.84
4	A₁	3190	3032	0.00
5	A₁	1651	1569	0.75
6	A₁	1629	1548	0.03
7	A₁	1520	1445	13.06
8	A₁	1506	1431	23.78
9	A₁	1449	1377	4.28
10	A₁	1395	1325	0.34
11	A₁	1282	1218	1.07
12	A₁	1215	1154	3.63
13	A₁	1106	1051	15.62
14	A₁	1064	1011	0.80
15	A₁	1033	982	1.38
16	A₁	815	775	0.04
17	A₁	671	637	0.57
18	A₁	554	527	2.73
19	A₁	418	397	1.53
20	A₂	821	781	0.00
21	A₂	805	765	0.00
22	A₂	794	755	0.00
23	A₂	708	673	0.00
24	A₂	508	483	0.00
25	A₂	360	342	0.00
26	A₂	259	246	0.00
27	A₂	191	181	0.00
28	B₁	838	796	3.54
29	B₁	810	769	10.92
30	B₁	743	706	122.32
31	B₁	684	650	29.31
32	B₁	492	467	0.02
33	B₁	388	369	0.48
34	B₁	218	207	4.30
35	B₁	142	135	7.84
36	B₁	714i	679i	1.23
37	B₂	3227	3067	1.28
38	B₂	3215	3055	41.43
39	B₂	3198	3039	5.41
40	B₂	3190	3032	0.61
41	B₂	1668	1585	0.96
42	B₂	1529	1453	6.57
43	B₂	1523	1448	21.92
44	B₂	1463	1390	0.20
45	B₂	1365	1297	1.41
46	B₂	1264	1201	10.22
47	B₂	1232	1171	1.12
48	B₂	1191	1132	2.50
49	B₂	1114	1058	2.06
50	B₂	1044	992	0.18
51	B₂	869	826	3.50
52	B₂	690	656	0.42
53	B₂	511	486	1.44
54	B₂	464	441	0.90

Unscaled Zero Point Vibrational Energy (zpe) 33479.9 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 31816.0 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 MP2/6-311G*

A	B	C
0.05026	0.04056	0.02245

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.143
C2	0.000	1.257
C3	1.284	1.884
C4	-1.284	1.884
C5	1.165	-0.952
C6	-1.165	-0.952
C7	2.435	1.106
C8	-2.435	1.106
C9	2.399	-0.324
C10	-2.399	-0.324
C11	0.684	-2.348
C12	-0.684	-2.348
H13	3.406	1.596
H14	-3.406	1.596
H15	1.361	2.971
H16	-1.361	2.971
H17	3.334	-0.881
H18	-3.334	-0.881
H19	1.324	-3.226
H20	-1.324	-3.226

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		1.4000	2.3994	2.3994	1.4187	1.4187	2.7366	2.7366	2.4054	2.4054	2.3087	2.3087	3.8244	3.8244	3.3976	3.3976	3.4151	3.4151	3.3551	3.3551
C2	1.4000		1.4289	1.4289	2.4981	2.4981	2.4400	2.4400	2.8729	2.8729	3.6694	3.6694	3.4232	3.4232	2.1877	2.1877	3.9611	3.9611	4.6744	4.6744
C3	2.3994	1.4289		2.5682	2.8391	3.7475	1.3897	3.8000	2.4735	4.2940	4.2741	4.6672	2.1418	4.6994	1.0891	2.8591	3.4422	5.3829	5.1100	5.7368
C4	2.3994	1.4289	2.5682		3.7475	2.8391	3.8000	1.3897	4.2940	2.4735	4.6672	4.2741	4.6994	2.1418	2.8591	1.0891	5.3829	3.4422	5.7368	5.1100
C5	1.4187	2.4981	2.8391	3.7475		2.3297	2.4186	4.1469	1.3845	3.6184	1.4756	2.3165	3.3939	5.2336	3.9279	4.6656	2.1707	4.4999	2.2788	3.3705
C6	1.4187	2.4981	3.7475	2.8391	2.3297		4.1469	2.4186	3.6184	1.3845	2.3165	1.4756	5.2336	3.3939	4.6656	3.9279	4.4999	2.1707	3.3705	2.2788
C7	2.7366	2.4400	1.3897	3.8000	2.4186	4.1469		4.8705	1.4301	5.0408	3.8718	4.6538	1.0879	5.8622	2.1524	4.2292	2.1805	6.1021	4.4718	5.7349
C8	2.7366	2.4400	3.8000	1.3897	4.1469	2.4186	4.8705		5.0408	1.4301	4.6538	3.8718	5.8622	1.0879	4.2292	2.1524	6.1021	2.1805	5.7349	4.4718
C9	2.4054	2.8729	2.4735	4.2940	1.3845	3.6184	1.4301	5.0408		4.7971	2.6521	3.6878	2.1684	6.1142	3.4542	4.9985	1.0890	5.7599	3.0944	4.7196
C10	2.4054	2.8729	4.2940	2.4735	3.6184	1.3845	5.0408	1.4301	4.7971		3.6878	2.6521	6.1142	2.1684	4.9985	3.4542	5.7599	1.0890	4.7196	3.0944
C11	2.3087	3.6694	4.2741	4.6672	1.4756	2.3165	3.8718	4.6538	2.6521	3.6878		1.3688	4.7918	5.6821	5.3610	5.6978	3.0289	4.2781	1.0861	2.1916
C12	2.3087	3.6694	4.6672	4.2741	2.3165	1.4756	4.6538	3.8718	3.6878	2.6521	1.3688		5.6821	4.7918	5.6978	5.3610	4.2781	3.0289	2.1916	1.0861
H13	3.8244	3.4232	2.1418	4.6994	3.3939	5.2336	1.0879	5.8622	2.1684	6.1142	4.7918	5.6821		6.8129	2.4648	4.9612	2.4778	7.1814	5.2523	6.7543
H14	3.8244	3.4232	4.6994	2.1418	5.2336	3.3939	5.8622	1.0879	6.1142	2.1684	5.6821	4.7918	6.8129		4.9612	2.4648	7.1814	2.4778	6.7543	5.2523
H15	3.3976	2.1877	1.0891	2.8591	3.9279	4.6656	2.1524	4.2292	3.4542	4.9985	5.3610	5.6978	2.4648	4.9612		2.7211	4.3277	6.0726	6.1964	6.7527
H16	3.3976	2.1877	2.8591	1.0891	4.6656	3.9279	4.2292	2.1524	4.9985	3.4542	5.6978	5.3610	4.9612	2.4648	2.7211		6.0726	4.3277	6.7527	6.1964
H17	3.4151	3.9611	3.4422	5.3829	2.1707	4.4999	2.1805	6.1021	1.0890	5.7599	3.0289	4.2781	2.4778	7.1814	4.3277	6.0726		6.6688	3.0890	5.2149
H18	3.4151	3.9611	5.3829	3.4422	4.4999	2.1707	6.1021	2.1805	5.7599	1.0890	4.2781	3.0289	7.1814	2.4778	6.0726	4.3277	6.6688		5.2149	3.0890
H19	3.3551	4.6744	5.1100	5.7368	2.2788	3.3705	4.4718	5.7349	3.0944	4.7196	1.0861	2.1916	5.2523	6.7543	6.1964	6.7527	3.0890	5.2149		2.6471
H20	3.3551	4.6744	5.7368	5.1100	3.3705	2.2788	5.7349	4.4718	4.7196	3.0944	2.1916	1.0861	6.7543	5.2523	6.7527	6.1964	5.2149	3.0890	2.6471

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.018	C1	C2	C4	116.018
C1	C5	C9	118.199	C1	C5	C11	105.803
C1	C6	C10	118.199	C1	C6	C12	105.803
C2	C1	C5	124.806	C2	C1	C6	124.806
C2	C3	C7	119.912	C2	C3	H15	120.044
C2	C4	C8	119.912	C2	C4	H16	120.044
C3	C2	C4	127.964	C3	C7	C9	122.600
C3	C7	H13	119.145	C4	C8	H14	119.145
C4	C8	H18	148.424	C5	C1	C6	110.388
C5	C9	C7	118.465	C5	C9	H17	122.254
C5	C11	C12	109.003	C5	C11	H19	124.946
C6	C10	C8	118.465	C6	C10	H18	122.254
C6	C12	C11	109.003	C6	C12	H20	124.946
C7	C3	H15	120.044	C7	C9	H17	119.281
C8	C4	H16	120.044	C8	C10	H18	119.281
C9	C5	C11	135.998	C9	C7	H13	118.255
C10	C6	C12	135.998	C10	C8	H14	118.255
C11	C12	H20	126.052	C12	C11	H19	126.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)