CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-461.773678
Energy at 298.15K	-461.781582
HF Energy	-461.773678
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3127	29.19
2	A₁	3145	3083	21.07
3	A₁	3130	3069	39.34
4	A₁	3120	3059	0.68
5	A₁	1627	1596	0.31
6	A₁	1609	1577	0.01
7	A₁	1512	1482	10.15
8	A₁	1453	1424	33.44
9	A₁	1432	1403	0.92
10	A₁	1370	1343	1.01
11	A₁	1256	1232	0.43
12	A₁	1192	1169	3.66
13	A₁	1090	1069	12.48
14	A₁	1046	1025	1.67
15	A₁	1015	996	1.64
16	A₁	805	790	0.34
17	A₁	667	654	0.27
18	A₁	554	543	2.94
19	A₁	416	408	1.57
20	A₂	926	908	0.00
21	A₂	887	869	0.00
22	A₂	872	855	0.00
23	A₂	740	726	0.00
24	A₂	660	647	0.00
25	A₂	565	554	0.00
26	A₂	365	358	0.00
27	A₂	206	202	0.00
28	B₁	936	918	1.47
29	B₁	890	873	2.09
30	B₁	826	810	40.59
31	B₁	764	749	36.26
32	B₁	717	703	35.41
33	B₁	602	590	0.11
34	B₁	447	438	0.01
35	B₁	222	217	2.86
36	B₁	155	152	4.40
37	B₂	3169	3107	4.38
38	B₂	3144	3082	76.61
39	B₂	3129	3068	10.13
40	B₂	3119	3058	0.04
41	B₂	1631	1599	2.58
42	B₂	1497	1467	8.81
43	B₂	1470	1441	19.24
44	B₂	1414	1386	2.84
45	B₂	1322	1296	1.21
46	B₂	1234	1210	4.91
47	B₂	1211	1187	0.77
48	B₂	1169	1147	2.45
49	B₂	1097	1076	1.91
50	B₂	1028	1007	0.13
51	B₂	867	850	3.24
52	B₂	687	673	0.00
53	B₂	511	501	1.51
54	B₂	464	455	1.20

Unscaled Zero Point Vibrational Energy (zpe) 34285.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 33613.7 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 B97D3/6-31G*

A	B	C
0.04999	0.04035	0.02233

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-0.143
C2	0.000	1.260
C3	1.286	1.888
C4	-1.286	1.888
C5	1.166	-0.957
C6	-1.166	-0.957
C7	2.438	1.108
C8	-2.438	1.108
C9	2.400	-0.321
C10	-2.400	-0.321
C11	0.687	-2.353
C12	-0.687	-2.353
H13	3.412	1.600
H14	-3.412	1.600
H15	1.361	2.977
H16	-1.361	2.977
H17	3.337	-0.882
H18	-3.337	-0.882
H19	1.328	-3.232
H20	-1.328	-3.232

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		1.4031	2.4030	2.4030	1.4224	1.4224	2.7402	2.7402	2.4071	2.4071	2.3145	2.3145	3.8314	3.8314	3.4033	3.4033	3.4181	3.4181	3.3627	3.3627
C2	1.4031		1.4304	1.4304	2.5057	2.5057	2.4432	2.4432	2.8748	2.8748	3.6780	3.6780	3.4288	3.4288	2.1904	2.1904	3.9657	3.9657	4.6846	4.6846
C3	2.4030	1.4304		2.5711	2.8476	3.7556	1.3920	3.8048	2.4744	4.2973	4.2825	4.6768	2.1457	4.7062	1.0915	2.8620	3.4468	5.3890	5.1197	5.7482
C4	2.4030	1.4304	2.5711		3.7556	2.8476	3.8048	1.3920	4.2973	2.4744	4.6768	4.2825	4.7062	2.1457	2.8620	1.0915	5.3890	3.4468	5.7482	5.1197
C5	1.4224	2.5057	2.8476	3.7556		2.3319	2.4256	4.1540	1.3888	3.6227	1.4752	2.3196	3.4040	5.2440	3.9388	4.6758	2.1726	4.5038	2.2802	3.3755
C6	1.4224	2.5057	3.7556	2.8476	2.3319		4.1540	2.4256	3.6227	1.3888	2.3196	1.4752	5.2440	3.4040	4.6758	3.9388	4.5038	2.1726	3.3755	2.2802
C7	2.7402	2.4432	1.3920	3.8048	2.4256	4.1540		4.8768	1.4295	5.0455	3.8783	4.6629	1.0911	5.8710	2.1572	4.2344	2.1832	6.1087	4.4792	5.7462
C8	2.7402	2.4432	3.8048	1.3920	4.1540	2.4256	4.8768		5.0455	1.4295	4.6629	3.8783	5.8710	1.0911	4.2344	2.1572	6.1087	2.1832	5.7462	4.4792
C9	2.4071	2.8748	2.4744	4.2973	1.3888	3.6227	1.4295	5.0455		4.8010	2.6575	3.6959	2.1717	6.1219	3.4578	5.0027	1.0917	5.7650	3.1017	4.7302
C10	2.4071	2.8748	4.2973	2.4744	3.6227	1.3888	5.0455	1.4295	4.8010		3.6959	2.6575	6.1219	2.1717	5.0027	3.4578	5.7650	1.0917	4.7302	3.1017
C11	2.3145	3.6780	4.2825	4.6768	1.4752	2.3196	3.8783	4.6629	2.6575	3.6959		1.3741	4.8013	5.6947	5.3718	5.7094	3.0309	4.2847	1.0881	2.1987
C12	2.3145	3.6780	4.6768	4.2825	2.3196	1.4752	4.6629	3.8783	3.6959	2.6575	1.3741		5.6947	4.8013	5.7094	5.3718	4.2847	3.0309	2.1987	1.0881
H13	3.8314	3.4288	2.1457	4.7062	3.4040	5.2440	1.0911	5.8710	2.1717	6.1219	4.8013	5.6947		6.8238	2.4696	4.9675	2.4835	7.1912	5.2624	6.7691
H14	3.8314	3.4288	4.7062	2.1457	5.2440	3.4040	5.8710	1.0911	6.1219	2.1717	5.6947	4.8013	6.8238		4.9675	2.4696	7.1912	2.4835	6.7691	5.2624
H15	3.4033	2.1904	1.0915	2.8620	3.9388	4.6758	2.1572	4.2344	3.4578	5.0027	5.3718	5.7094	2.4696	4.9675		2.7224	4.3351	6.0798	6.2085	6.7659
H16	3.4033	2.1904	2.8620	1.0915	4.6758	3.9388	4.2344	2.1572	5.0027	3.4578	5.7094	5.3718	4.9675	2.4696	2.7224		6.0798	4.3351	6.7659	6.2085
H17	3.4181	3.9657	3.4468	5.3890	2.1726	4.5038	2.1832	6.1087	1.0917	5.7650	3.0309	4.2847	2.4835	7.1912	4.3351	6.0798		6.6744	3.0916	5.2239
H18	3.4181	3.9657	5.3890	3.4468	4.5038	2.1726	6.1087	2.1832	5.7650	1.0917	4.2847	3.0309	7.1912	2.4835	6.0798	4.3351	6.6744		5.2239	3.0916
H19	3.3627	4.6846	5.1197	5.7482	2.2802	3.3755	4.4792	5.7462	3.1017	4.7302	1.0881	2.1987	5.2624	6.7691	6.2085	6.7659	3.0916	5.2239		2.6565
H20	3.3627	4.6846	5.7482	5.1197	3.3755	2.2802	5.7462	4.4792	4.7302	3.1017	2.1987	1.0881	6.7691	5.2624	6.7659	6.2085	5.2239	3.0916	2.6565

picture of Acenaphthylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.006	C1	C2	C4	116.006
C1	C5	C9	117.834	C1	C5	C11	105.991
C1	C6	C10	117.834	C1	C6	C12	105.991
C2	C1	C5	124.931	C2	C1	C6	124.931
C2	C3	C7	119.913	C2	C3	H15	119.991
C2	C4	C8	119.913	C2	C4	H16	119.991
C3	C2	C4	127.988	C3	C7	C9	122.560
C3	C7	H13	119.083	C4	C8	H14	119.083
C4	C8	H18	148.395	C5	C1	C6	110.139
C5	C9	C7	118.757	C5	C9	H17	121.911
C5	C11	C12	108.939	C5	C11	H19	124.931
C6	C10	C8	118.757	C6	C10	H18	121.911
C6	C12	C11	108.939	C6	C12	H20	124.931
C7	C3	H15	120.097	C7	C9	H17	119.332
C8	C4	H16	120.097	C8	C10	H18	119.332
C9	C5	C11	136.175	C9	C7	H13	118.357
C10	C6	C12	136.175	C10	C8	H14	118.357
C11	C12	H20	126.130	C12	C11	H19	126.130

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.062
2	C	0.199
3	C	-0.208
4	C	-0.208
5	C	0.139
6	C	0.139
7	C	-0.133
8	C	-0.133
9	C	-0.222
10	C	-0.222
11	C	-0.192
12	C	-0.192
13	H	0.135
14	H	0.135
15	H	0.137
16	H	0.137
17	H	0.139
18	H	0.139
19	H	0.136
20	H	0.136

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	0.380	0.380
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-72.813	0.000	0.000
y	0.000	-58.335	0.000
z	0.000	0.000	-60.116

Traceless
	x	y	z
x	-13.587	0.000	0.000
y	0.000	8.129	0.000
z	0.000	0.000	5.458

Polar
3z²-r²	10.916
x²-y²	-14.477
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	5.705	0.000	0.000
y	0.000	25.935	0.000
z	0.000	0.000	22.602

<r²> (average value of r²) Å²

<r²>	466.008
(<r²>)^1/2	21.587

All results from a given calculation for C₁₂H₈ (Acenaphthylene)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (Acenaphthylene)