CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-530.304824
Energy at 298.15K	-530.314403
HF Energy	-529.453159
Nuclear repulsion energy	752.922300

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=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3523	3131	0.00
2	A_g	3501	3112	0.00
3	A_g	3492	3104	0.00
4	A_g	1687	1499	0.00
5	A_g	1618	1439	0.00
6	A_g	1513	1345	0.00
7	A_g	1346	1196	0.00
8	A_g	1261	1121	0.00
9	A_g	1071	952	0.00
10	A_g	797	709	0.00
11	A_g	661	587	0.00
12	A_g	406	361	0.00
13	A_u	1069	950	0.00
14	A_u	921	818	0.00
15	A_u	792	704	0.00
16	A_u	521	463	0.00
17	A_u	131	117	0.00
18	B_1g	1054	937	0.00
19	B_1g	816	725	0.00
20	B_1g	505	449	0.00
21	B_1g	238	211	0.00
22	B_1u	3515	3124	0.28
23	B_1u	3498	3110	0.30
24	B_1u	3491	3103	0.23
25	B_1u	1769	1572	5.44
26	B_1u	1581	1405	1.90
27	B_1u	1413	1256	5.72
28	B_1u	1358	1207	10.92
29	B_1u	1242	1104	1.11
30	B_1u	967	859	0.10
31	B_1u	687	611	0.57
32	B_1u	240	214	0.17
33	B_2g	1068	950	0.00
34	B_2g	959	852	0.00
35	B_2g	918	816	0.00
36	B_2g	832	740	0.00
37	B_2g	621	552	0.00
38	B_2g	286	254	0.00
39	B_2u	3522	3131	4.79
40	B_2u	3500	3111	16.27
41	B_2u	1674	1488	0.44
42	B_2u	1586	1410	0.12
43	B_2u	1509	1341	0.04
44	B_2u	1416	1259	1.29
45	B_2u	1257	1117	0.00
46	B_2u	1192	1060	0.68
47	B_2u	1059	942	2.24
48	B_2u	841	747	3.49
49	B_2u	635	565	6.02
50	B_3g	3514	3124	0.00
51	B_3g	3496	3108	0.00
52	B_3g	1778	1580	0.00
53	B_3g	1714	1523	0.00
54	B_3g	1511	1343	0.00
55	B_3g	1367	1215	0.00
56	B_3g	1291	1148	0.00
57	B_3g	1182	1051	0.00
58	B_3g	973	865	0.00
59	B_3g	547	486	0.00
60	B_3g	404	359	0.00
61	B_3u	1055	938	0.51
62	B_3u	957	851	17.79
63	B_3u	788	700	22.58
64	B_3u	496	441	4.30
65	B_3u	396	352	0.05
66	B_3u	92	82	0.38

Unscaled Zero Point Vibrational Energy (zpe) 45557.8 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 40496.4 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 MP2=FULL/STO-3G

A	B	C
0.06929	0.01455	0.01202

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.528	1.431
C2	3.719	0.729
C3	3.719	-0.729
C4	2.528	-1.431
C5	-2.528	-1.431
C6	-3.719	-0.729
C7	-3.719	0.729
C8	-2.528	1.431
C9	0.000	1.427
C10	0.000	-1.427
C11	1.241	0.728
C12	1.241	-0.728
C13	-1.241	-0.728
C14	-1.241	0.728
H15	2.524	2.533
H16	4.681	1.265
H17	4.681	-1.265
H18	2.524	-2.533
H19	-2.524	-2.533
H20	-4.681	-1.265
H21	-4.681	1.265
H22	-2.524	2.533
H23	0.000	2.529
H24	0.000	-2.529

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		1.3829	2.4667	2.8614	5.8091	6.6099	6.2864	5.0555	2.5277	3.8151	1.4656	2.5131	4.3437	3.8341	1.1019	2.1599	3.4505	3.9633	6.4206	7.6966	7.2109	5.1702	2.7562	4.6981
C2	1.3829		1.4581	2.4667	6.6099	7.5804	7.4388	6.2864	3.7843	4.2990	2.4779	2.8747	5.1705	4.9609	2.1639	1.1012	2.2141	3.4739	7.0437	8.6341	8.4177	6.4984	4.1322	4.9449
C3	2.4667	1.4581		1.3829	6.2864	7.4388	7.5804	6.6099	4.2990	3.7843	2.8747	2.4779	4.9609	5.1705	3.4739	2.2141	1.1012	2.1639	6.4984	8.4177	8.6341	7.0437	4.9449	4.1322
C4	2.8614	2.4667	1.3829		5.0555	6.2864	6.6099	5.8091	3.8151	2.5277	2.5131	1.4656	3.8341	4.3437	3.9633	3.4505	2.1599	1.1019	5.1702	7.2109	7.6966	6.4206	4.6981	2.7562
C5	5.8091	6.6099	6.2864	5.0555		1.3829	2.4667	2.8614	3.8151	2.5277	4.3437	3.8341	1.4656	2.5131	6.4206	7.6966	7.2109	5.1702	1.1019	2.1599	3.4505	3.9633	4.6981	2.7562
C6	6.6099	7.5804	7.4388	6.2864	1.3829		1.4581	2.4667	4.2990	3.7843	5.1705	4.9609	2.4779	2.8747	7.0437	8.6341	8.4177	6.4984	2.1639	1.1012	2.2141	3.4739	4.9449	4.1322
C7	6.2864	7.4388	7.5804	6.6099	2.4667	1.4581		1.3829	3.7843	4.2990	4.9609	5.1705	2.8747	2.4779	6.4984	8.4177	8.6341	7.0437	3.4739	2.2141	1.1012	2.1639	4.1322	4.9449
C8	5.0555	6.2864	6.6099	5.8091	2.8614	2.4667	1.3829		2.5277	3.8151	3.8341	4.3437	2.5131	1.4656	5.1702	7.2109	7.6966	6.4206	3.9633	3.4505	2.1599	1.1019	2.7562	4.6981
C9	2.5277	3.7843	4.2990	3.8151	3.8151	4.2990	3.7843	2.5277		2.8536	1.4245	2.4871	2.4871	1.4245	2.7553	4.6840	5.4001	4.6953	4.6953	5.4001	4.6840	2.7553	1.1027	3.9563
C10	3.8151	4.2990	3.7843	2.5277	2.5277	3.7843	4.2990	3.8151	2.8536		2.4871	1.4245	1.4245	2.4871	4.6953	5.4001	4.6840	2.7553	2.7553	4.6840	5.4001	4.6953	3.9563	1.1027
C11	1.4656	2.4779	2.8747	2.5131	4.3437	5.1705	4.9609	3.8341	1.4245	2.4871		1.4565	2.8786	2.4830	2.2135	3.4814	3.9757	3.5039	4.9809	6.2492	5.9470	4.1752	2.1876	3.4863
C12	2.5131	2.8747	2.4779	1.4656	3.8341	4.9609	5.1705	4.3437	2.4871	1.4245	1.4565		2.4830	2.8786	3.5039	3.9757	3.4814	2.2135	4.1752	5.9470	6.2492	4.9809	3.4863	2.1876
C13	4.3437	5.1705	4.9609	3.8341	1.4656	2.4779	2.8747	2.5131	2.4871	1.4245	2.8786	2.4830		1.4565	4.9809	6.2492	5.9470	4.1752	2.2135	3.4814	3.9757	3.5039	3.4863	2.1876
C14	3.8341	4.9609	5.1705	4.3437	2.5131	2.8747	2.4779	1.4656	1.4245	2.4871	2.4830	2.8786	1.4565		4.1752	5.9470	6.2492	4.9809	3.5039	3.9757	3.4814	2.2135	2.1876	3.4863
H15	1.1019	2.1639	3.4739	3.9633	6.4206	7.0437	6.4984	5.1702	2.7553	4.6953	2.2135	3.5039	4.9809	4.1752		2.5022	4.3679	5.0652	7.1506	8.1446	7.3155	5.0474	2.5237	5.6563
H16	2.1599	1.1012	2.2141	3.4505	7.6966	8.6341	8.4177	7.2109	4.6840	5.4001	3.4814	3.9757	6.2492	5.9470	2.5022		2.5305	4.3679	8.1446	9.6984	9.3625	7.3155	4.8490	6.0261
H17	3.4505	2.2141	1.1012	2.1599	7.2109	8.4177	8.6341	7.6966	5.4001	4.6840	3.9757	3.4814	5.9470	6.2492	4.3679	2.5305		2.5022	7.3155	9.3625	9.6984	8.1446	6.0261	4.8490
H18	3.9633	3.4739	2.1639	1.1019	5.1702	6.4984	7.0437	6.4206	4.6953	2.7553	3.5039	2.2135	4.1752	4.9809	5.0652	4.3679	2.5022		5.0474	7.3155	8.1446	7.1506	5.6563	2.5237
H19	6.4206	7.0437	6.4984	5.1702	1.1019	2.1639	3.4739	3.9633	4.6953	2.7553	4.9809	4.1752	2.2135	3.5039	7.1506	8.1446	7.3155	5.0474		2.5022	4.3679	5.0652	5.6563	2.5237
H20	7.6966	8.6341	8.4177	7.2109	2.1599	1.1012	2.2141	3.4505	5.4001	4.6840	6.2492	5.9470	3.4814	3.9757	8.1446	9.6984	9.3625	7.3155	2.5022		2.5305	4.3679	6.0261	4.8490
H21	7.2109	8.4177	8.6341	7.6966	3.4505	2.2141	1.1012	2.1599	4.6840	5.4001	5.9470	6.2492	3.9757	3.4814	7.3155	9.3625	9.6984	8.1446	4.3679	2.5305		2.5022	4.8490	6.0261
H22	5.1702	6.4984	7.0437	6.4206	3.9633	3.4739	2.1639	1.1019	2.7553	4.6953	4.1752	4.9809	3.5039	2.2135	5.0474	7.3155	8.1446	7.1506	5.0652	4.3679	2.5022		2.5237	5.6563
H23	2.7562	4.1322	4.9449	4.6981	4.6981	4.9449	4.1322	2.7562	1.1027	3.9563	2.1876	3.4863	3.4863	2.1876	2.5237	4.8490	6.0261	5.6563	5.6563	6.0261	4.8490	2.5237		5.0590
H24	4.6981	4.9449	4.1322	2.7562	2.7562	4.1322	4.9449	4.6981	3.9563	1.1027	3.4863	2.1876	2.1876	3.4863	5.6563	6.0261	4.8490	2.5237	2.5237	4.8490	6.0261	5.6563	5.0590

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.489	C1	C2	H16	120.372
C1	C11	C9	121.995	C1	C11	C12	118.640
C2	C1	C11	120.871	C2	C1	H15	120.700
C2	C3	C4	120.489	C2	C3	H17	119.138
C3	C2	H16	119.138	C3	C4	C12	120.871
C3	C4	H18	120.700	C4	C3	H17	120.372
C4	C12	C10	121.995	C4	C12	C11	118.640
C5	C6	C7	120.489	C5	C6	H20	120.372
C5	C13	C10	121.995	C5	C13	C14	118.640
C6	C5	C13	120.871	C6	C5	H19	120.700
C6	C7	C8	120.489	C6	C7	H21	119.138
C7	C6	H20	119.138	C7	C8	C14	120.871
C7	C8	H22	120.700	C8	C7	H21	120.372
C8	C14	C9	121.995	C8	C14	C13	118.640
C9	C11	C12	119.365	C9	C14	C13	119.365
C10	C12	C11	119.365	C10	C13	C14	119.365
C11	C1	H15	118.429	C11	C9	C14	121.270
C11	C9	H23	119.365	C12	C4	H18	118.429
C12	C10	C13	121.270	C12	C10	H24	119.365
C13	C5	H19	118.429	C13	C10	H24	119.365
C14	C8	H22	118.429	C14	C9	H23	119.365

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: MP2=FULL/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=FULL/STO-3G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)