CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-530.298297
Energy at 298.15K	-530.307871
HF Energy	-529.452906
Nuclear repulsion energy	752.801648

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3522	3071	0.00
2	A_g	3500	3052	0.00
3	A_g	3492	3044	0.00
4	A_g	1686	1470	0.00
5	A_g	1618	1411	0.00
6	A_g	1513	1319	0.00
7	A_g	1345	1173	0.00
8	A_g	1260	1099	0.00
9	A_g	1070	933	0.00
10	A_g	797	695	0.00
11	A_g	660	576	0.00
12	A_g	406	354	0.00
13	A_u	1068	932	0.00
14	A_u	921	803	0.00
15	A_u	792	690	0.00
16	A_u	521	454	0.00
17	A_u	131	114	0.00
18	B_1g	1054	919	0.00
19	B_1g	816	712	0.00
20	B_1g	505	440	0.00
21	B_1g	238	207	0.00
22	B_1u	3514	3064	0.28
23	B_1u	3498	3049	0.30
24	B_1u	3490	3043	0.23
25	B_1u	1768	1541	5.44
26	B_1u	1580	1378	1.89
27	B_1u	1413	1232	5.69
28	B_1u	1358	1184	10.92
29	B_1u	1242	1082	1.12
30	B_1u	966	843	0.10
31	B_1u	687	599	0.57
32	B_1u	240	210	0.17
33	B_2g	1068	931	0.00
34	B_2g	958	836	0.00
35	B_2g	917	800	0.00
36	B_2g	832	726	0.00
37	B_2g	621	542	0.00
38	B_2g	286	249	0.00
39	B_2u	3522	3071	4.78
40	B_2u	3500	3051	16.30
41	B_2u	1673	1459	0.44
42	B_2u	1586	1382	0.12
43	B_2u	1508	1315	0.04
44	B_2u	1415	1234	1.28
45	B_2u	1257	1096	0.00
46	B_2u	1191	1039	0.69
47	B_2u	1059	923	2.24
48	B_2u	840	733	3.49
49	B_2u	635	554	6.02
50	B_3g	3514	3064	0.00
51	B_3g	3496	3048	0.00
52	B_3g	1777	1549	0.00
53	B_3g	1713	1494	0.00
54	B_3g	1511	1317	0.00
55	B_3g	1367	1192	0.00
56	B_3g	1291	1125	0.00
57	B_3g	1182	1030	0.00
58	B_3g	972	848	0.00
59	B_3g	547	477	0.00
60	B_3g	404	352	0.00
61	B_3u	1055	920	0.51
62	B_3u	957	834	17.82
63	B_3u	788	687	22.61
64	B_3u	496	432	4.30
65	B_3u	396	345	0.05
66	B_3u	92	80	0.39

Unscaled Zero Point Vibrational Energy (zpe) 45545.5 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 39711.2 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 MP2/STO-3G

A	B	C
0.06927	0.01454	0.01202

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

Geometric Data calculated at MP2/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.528	1.431
C2	3.720	0.729
C3	3.720	-0.729
C4	2.528	-1.431
C5	-2.528	-1.431
C6	-3.720	-0.729
C7	-3.720	0.729
C8	-2.528	1.431
C9	0.000	1.427
C10	0.000	-1.427
C11	1.242	0.728
C12	1.242	-0.728
C13	-1.242	-0.728
C14	-1.242	0.728
H15	2.524	2.533
H16	4.682	1.265
H17	4.682	-1.265
H18	2.524	-2.533
H19	-2.524	-2.533
H20	-4.682	-1.265
H21	-4.682	1.265
H22	-2.524	2.533
H23	0.000	2.530
H24	0.000	-2.530

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
C1		1.3831	2.4671	2.8619	5.8101	6.6110	6.2874	5.0563	2.5282	3.8158	1.4658	2.5135	4.3445	3.8348	1.1020	2.1601	3.4509	3.9639	6.4217	7.6978	7.2120	5.1710	2.7566	4.6989
C2	1.3831		1.4584	2.4671	6.6110	7.5816	7.4400	6.2874	3.7849	4.2997	2.4783	2.8752	5.1713	4.9617	2.1641	1.1013	2.2144	3.4744	7.0449	8.6354	8.4190	6.4994	4.1329	4.9457
C3	2.4671	1.4584		1.3831	6.2874	7.4400	7.5816	6.6110	4.2997	3.7849	2.8752	2.4783	4.9617	5.1713	3.4744	2.2144	1.1013	2.1641	6.4994	8.4190	8.6354	7.0449	4.9457	4.1329
C4	2.8619	2.4671	1.3831		5.0563	6.2874	6.6110	5.8101	3.8158	2.5282	2.5135	1.4658	3.8348	4.3445	3.9639	3.4509	2.1601	1.1020	5.1710	7.2120	7.6978	6.4217	4.6989	2.7566
C5	5.8101	6.6110	6.2874	5.0563		1.3831	2.4671	2.8619	3.8158	2.5282	4.3445	3.8348	1.4658	2.5135	6.4217	7.6978	7.2120	5.1710	1.1020	2.1601	3.4509	3.9639	4.6989	2.7566
C6	6.6110	7.5816	7.4400	6.2874	1.3831		1.4584	2.4671	4.2997	3.7849	5.1713	4.9617	2.4783	2.8752	7.0449	8.6354	8.4190	6.4994	2.1641	1.1013	2.2144	3.4744	4.9457	4.1329
C7	6.2874	7.4400	7.5816	6.6110	2.4671	1.4584		1.3831	3.7849	4.2997	4.9617	5.1713	2.8752	2.4783	6.4994	8.4190	8.6354	7.0449	3.4744	2.2144	1.1013	2.1641	4.1329	4.9457
C8	5.0563	6.2874	6.6110	5.8101	2.8619	2.4671	1.3831		2.5282	3.8158	3.8348	4.3445	2.5135	1.4658	5.1710	7.2120	7.6978	6.4217	3.9639	3.4509	2.1601	1.1020	2.7566	4.6989
C9	2.5282	3.7849	4.2997	3.8158	3.8158	4.2997	3.7849	2.5282		2.8542	1.4248	2.4875	2.4875	1.4248	2.7557	4.6847	5.4009	4.6960	4.6960	5.4009	4.6847	2.7557	1.1027	3.9569
C10	3.8158	4.2997	3.7849	2.5282	2.5282	3.7849	4.2997	3.8158	2.8542		2.4875	1.4248	1.4248	2.4875	4.6960	5.4009	4.6847	2.7557	2.7557	4.6847	5.4009	4.6960	3.9569	1.1027
C11	1.4658	2.4783	2.8752	2.5135	4.3445	5.1713	4.9617	3.8348	1.4248	2.4875		1.4568	2.8791	2.4833	2.2138	3.4819	3.9762	3.5044	4.9817	6.2501	5.9479	4.1758	2.1879	3.4868
C12	2.5135	2.8752	2.4783	1.4658	3.8348	4.9617	5.1713	4.3445	2.4875	1.4248	1.4568		2.4833	2.8791	3.5044	3.9762	3.4819	2.2138	4.1758	5.9479	6.2501	4.9817	3.4868	2.1879
C13	4.3445	5.1713	4.9617	3.8348	1.4658	2.4783	2.8752	2.5135	2.4875	1.4248	2.8791	2.4833		1.4568	4.9817	6.2501	5.9479	4.1758	2.2138	3.4819	3.9762	3.5044	3.4868	2.1879
C14	3.8348	4.9617	5.1713	4.3445	2.5135	2.8752	2.4783	1.4658	1.4248	2.4875	2.4833	2.8791	1.4568		4.1758	5.9479	6.2501	4.9817	3.5044	3.9762	3.4819	2.2138	2.1879	3.4868
H15	1.1020	2.1641	3.4744	3.9639	6.4217	7.0449	6.4994	5.1710	2.7557	4.6960	2.2138	3.5044	4.9817	4.1758		2.5026	4.3684	5.0658	7.1517	8.1458	7.3166	5.0482	2.5241	5.6571
H16	2.1601	1.1013	2.2144	3.4509	7.6978	8.6354	8.4190	7.2120	4.6847	5.4009	3.4819	3.9762	6.2501	5.9479	2.5026		2.5308	4.3684	8.1458	9.6998	9.3638	7.3166	4.8496	6.0269
H17	3.4509	2.2144	1.1013	2.1601	7.2120	8.4190	8.6354	7.6978	5.4009	4.6847	3.9762	3.4819	5.9479	6.2501	4.3684	2.5308		2.5026	7.3166	9.3638	9.6998	8.1458	6.0269	4.8496
H18	3.9639	3.4744	2.1641	1.1020	5.1710	6.4994	7.0449	6.4217	4.6960	2.7557	3.5044	2.2138	4.1758	4.9817	5.0658	4.3684	2.5026		5.0482	7.3166	8.1458	7.1517	5.6571	2.5241
H19	6.4217	7.0449	6.4994	5.1710	1.1020	2.1641	3.4744	3.9639	4.6960	2.7557	4.9817	4.1758	2.2138	3.5044	7.1517	8.1458	7.3166	5.0482		2.5026	4.3684	5.0658	5.6571	2.5241
H20	7.6978	8.6354	8.4190	7.2120	2.1601	1.1013	2.2144	3.4509	5.4009	4.6847	6.2501	5.9479	3.4819	3.9762	8.1458	9.6998	9.3638	7.3166	2.5026		2.5308	4.3684	6.0269	4.8496
H21	7.2120	8.4190	8.6354	7.6978	3.4509	2.2144	1.1013	2.1601	4.6847	5.4009	5.9479	6.2501	3.9762	3.4819	7.3166	9.3638	9.6998	8.1458	4.3684	2.5308		2.5026	4.8496	6.0269
H22	5.1710	6.4994	7.0449	6.4217	3.9639	3.4744	2.1641	1.1020	2.7557	4.6960	4.1758	4.9817	3.5044	2.2138	5.0482	7.3166	8.1458	7.1517	5.0658	4.3684	2.5026		2.5241	5.6571
H23	2.7566	4.1329	4.9457	4.6989	4.6989	4.9457	4.1329	2.7566	1.1027	3.9569	2.1879	3.4868	3.4868	2.1879	2.5241	4.8496	6.0269	5.6571	5.6571	6.0269	4.8496	2.5241		5.0596
H24	4.6989	4.9457	4.1329	2.7566	2.7566	4.1329	4.9457	4.6989	3.9569	1.1027	3.4868	2.1879	2.1879	3.4868	5.6571	6.0269	4.8496	2.5241	2.5241	4.8496	6.0269	5.6571	5.0596

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.490	C1	C2	H16	120.374
C1	C11	C9	121.993	C1	C11	C12	118.640
C2	C1	C11	120.869	C2	C1	H15	120.702
C2	C3	C4	120.490	C2	C3	H17	119.136
C3	C2	H16	119.136	C3	C4	C12	120.869
C3	C4	H18	120.702	C4	C3	H17	120.374
C4	C12	C10	121.993	C4	C12	C11	118.640
C5	C6	C7	120.490	C5	C6	H20	120.374
C5	C13	C10	121.993	C5	C13	C14	118.640
C6	C5	C13	120.869	C6	C5	H19	120.702
C6	C7	C8	120.490	C6	C7	H21	119.136
C7	C6	H20	119.136	C7	C8	C14	120.869
C7	C8	H22	120.702	C8	C7	H21	120.374
C8	C14	C9	121.993	C8	C14	C13	118.640
C9	C11	C12	119.367	C9	C14	C13	119.367
C10	C12	C11	119.367	C10	C13	C14	119.367
C11	C1	H15	118.428	C11	C9	C14	121.267
C11	C9	H23	119.367	C12	C4	H18	118.428
C12	C10	C13	121.267	C12	C10	H24	119.367
C13	C5	H19	118.428	C13	C10	H24	119.367
C14	C8	H22	118.428	C14	C9	H23	119.367

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: MP2/STO-3G

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 C14H10 (Anthracene)

using model chemistry: MP2/STO-3G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)