CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-538.198834
Energy at 298.15K
HF Energy	-536.082383
Nuclear repulsion energy	765.124814

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3226	3055	0.00
2	A_g	3196	3027	0.00
3	A_g	3180	3012	0.00
4	A_g	1603	1518	0.00
5	A_g	1533	1452	0.00
6	A_g	1461	1384	0.00
7	A_g	1309	1239	0.00
8	A_g	1198	1135	0.00
9	A_g	1044	989	0.00
10	A_g	765	725	0.00
11	A_g	631	597	0.00
12	A_g	398	377	0.00
13	A_u	840	795	0.00
14	A_u	776	735	0.00
15	A_u	422	399	0.00
16	A_u	114	108	0.00
17	A_u	391i	370i	0.00
18	B_1g	841	797	0.00
19	B_1g	707	670	0.00
20	B_1g	418	396	0.00
21	B_1g	219	207	0.00
22	B_1u	3213	3043	48.25
23	B_1u	3192	3023	15.37
24	B_1u	3178	3010	18.14
25	B_1u	1675	1587	3.48
26	B_1u	1492	1413	6.05
27	B_1u	1336	1266	12.35
28	B_1u	1292	1224	10.46
29	B_1u	1175	1113	3.61
30	B_1u	906	858	0.05
31	B_1u	660	625	0.01
32	B_1u	233	221	0.85
33	B_2g	834	790	0.00
34	B_2g	777	736	0.00
35	B_2g	748	708	0.00
36	B_2g	387	366	0.00
37	B_2g	243	230	0.00
38	B_2g	744i	705i	0.00
39	B_2u	3225	3055	56.15
40	B_2u	3196	3027	1.07
41	B_2u	1596	1511	6.24
42	B_2u	1525	1444	5.99
43	B_2u	1491	1412	2.57
44	B_2u	1446	1369	0.03
45	B_2u	1215	1150	6.04
46	B_2u	1191	1128	0.38
47	B_2u	1042	987	5.09
48	B_2u	830	786	0.00
49	B_2u	614	581	8.39
50	B_3g	3213	3043	0.00
51	B_3g	3192	3023	0.00
52	B_3g	1689	1599	0.00
53	B_3g	1619	1533	0.00
54	B_3g	1417	1342	0.00
55	B_3g	1303	1234	0.00
56	B_3g	1219	1155	0.00
57	B_3g	1129	1070	0.00
58	B_3g	920	872	0.00
59	B_3g	526	498	0.00
60	B_3g	388	368	0.00
61	B_3u	843	799	5.24
62	B_3u	739	700	121.80
63	B_3u	689	652	60.10
64	B_3u	406	385	12.46
65	B_3u	338	320	0.07
66	B_3u	87	82	1.72

Unscaled Zero Point Vibrational Energy (zpe) 40585.9 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 38438.9 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/6-311G*

A	B	C
0.07144	0.01506	0.01244

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.475	1.408
C2	3.661	0.712
C3	3.661	-0.712
C4	2.475	-1.408
C5	-2.475	-1.408
C6	-3.661	-0.712
C7	-3.661	0.712
C8	-2.475	1.408
C9	0.000	1.407
C10	0.000	-1.407
C11	1.224	0.722
C12	1.224	-0.722
C13	-1.224	-0.722
C14	-1.224	0.722
H15	2.476	2.497
H16	4.606	1.249
H17	4.606	-1.249
H18	2.476	-2.497
H19	-2.476	-2.497
H20	-4.606	-1.249
H21	-4.606	1.249
H22	-2.476	2.497
H23	0.000	2.497
H24	0.000	-2.497

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		1.3756	2.4292	2.8167	5.6951	6.4918	6.1754	4.9498	2.4749	3.7482	1.4270	2.4703	4.2684	3.7620	1.0884	2.1367	3.4063	3.9051	6.3059	7.5629	7.0823	5.0694	2.7037	4.6233
C2	1.3756		1.4232	2.4292	6.4918	7.4591	7.3221	6.1754	3.7264	4.2296	2.4371	2.8274	5.0910	4.8850	2.1425	1.0869	2.1765	3.4201	6.9253	8.4961	8.2842	6.3917	4.0731	4.8679
C3	2.4292	1.4232		1.3756	6.1754	7.3221	7.4591	6.4918	4.2296	3.7264	2.8274	2.4371	4.8850	5.0910	3.4201	2.1765	1.0869	2.1425	6.3917	8.2842	8.4961	6.9253	4.8679	4.0731
C4	2.8167	2.4292	1.3756		4.9498	6.1754	6.4918	5.6951	3.7482	2.4749	2.4703	1.4270	3.7620	4.2684	3.9051	3.4063	2.1367	1.0884	5.0694	7.0823	7.5629	6.3059	4.6233	2.7037
C5	5.6951	6.4918	6.1754	4.9498		1.3756	2.4292	2.8167	3.7482	2.4749	4.2684	3.7620	1.4270	2.4703	6.3059	7.5629	7.0823	5.0694	1.0884	2.1367	3.4063	3.9051	4.6233	2.7037
C6	6.4918	7.4591	7.3221	6.1754	1.3756		1.4232	2.4292	4.2296	3.7264	5.0910	4.8850	2.4371	2.8274	6.9253	8.4961	8.2842	6.3917	2.1425	1.0869	2.1765	3.4201	4.8679	4.0731
C7	6.1754	7.3221	7.4591	6.4918	2.4292	1.4232		1.3756	3.7264	4.2296	4.8850	5.0910	2.8274	2.4371	6.3917	8.2842	8.4961	6.9253	3.4201	2.1765	1.0869	2.1425	4.0731	4.8679
C8	4.9498	6.1754	6.4918	5.6951	2.8167	2.4292	1.3756		2.4749	3.7482	3.7620	4.2684	2.4703	1.4270	5.0694	7.0823	7.5629	6.3059	3.9051	3.4063	2.1367	1.0884	2.7037	4.6233
C9	2.4749	3.7264	4.2296	3.7482	3.7482	4.2296	3.7264	2.4749		2.8132	1.4025	2.4552	2.4552	1.4025	2.7056	4.6083	5.3165	4.6225	4.6225	5.3165	4.6083	2.7056	1.0901	3.9033
C10	3.7482	4.2296	3.7264	2.4749	2.4749	3.7264	4.2296	3.7482	2.8132		2.4552	1.4025	1.4025	2.4552	4.6225	5.3165	4.6083	2.7056	2.7056	4.6083	5.3165	4.6225	3.9033	1.0901
C11	1.4270	2.4371	2.8274	2.4703	4.2684	5.0910	4.8850	3.7620	1.4025	2.4552		1.4436	2.8419	2.4479	2.1723	3.4226	3.9142	3.4536	4.9042	6.1538	5.8534	4.1039	2.1560	3.4434
C12	2.4703	2.8274	2.4371	1.4270	3.7620	4.8850	5.0910	4.2684	2.4552	1.4025	1.4436		2.4479	2.8419	3.4536	3.9142	3.4226	2.1723	4.1039	5.8534	6.1538	4.9042	3.4434	2.1560
C13	4.2684	5.0910	4.8850	3.7620	1.4270	2.4371	2.8274	2.4703	2.4552	1.4025	2.8419	2.4479		1.4436	4.9042	6.1538	5.8534	4.1039	2.1723	3.4226	3.9142	3.4536	3.4434	2.1560
C14	3.7620	4.8850	5.0910	4.2684	2.4703	2.8274	2.4371	1.4270	1.4025	2.4552	2.4479	2.8419	1.4436		4.1039	5.8534	6.1538	4.9042	3.4536	3.9142	3.4226	2.1723	2.1560	3.4434
H15	1.0884	2.1425	3.4201	3.9051	6.3059	6.9253	6.3917	5.0694	2.7056	4.6225	2.1723	3.4536	4.9042	4.1039		2.4679	4.3089	4.9935	7.0330	8.0116	7.1910	4.9526	2.4763	5.5737
H16	2.1367	1.0869	2.1765	3.4063	7.5629	8.4961	8.2842	7.0823	4.6083	5.3165	3.4226	3.9142	6.1538	5.8534	2.4679		2.4985	4.3089	8.0116	9.5441	9.2113	7.1910	4.7716	5.9367
H17	3.4063	2.1765	1.0869	2.1367	7.0823	8.2842	8.4961	7.5629	5.3165	4.6083	3.9142	3.4226	5.8534	6.1538	4.3089	2.4985		2.4679	7.1910	9.2113	9.5441	8.0116	5.9367	4.7716
H18	3.9051	3.4201	2.1425	1.0884	5.0694	6.3917	6.9253	6.3059	4.6225	2.7056	3.4536	2.1723	4.1039	4.9042	4.9935	4.3089	2.4679		4.9526	7.1910	8.0116	7.0330	5.5737	2.4763
H19	6.3059	6.9253	6.3917	5.0694	1.0884	2.1425	3.4201	3.9051	4.6225	2.7056	4.9042	4.1039	2.1723	3.4536	7.0330	8.0116	7.1910	4.9526		2.4679	4.3089	4.9935	5.5737	2.4763
H20	7.5629	8.4961	8.2842	7.0823	2.1367	1.0869	2.1765	3.4063	5.3165	4.6083	6.1538	5.8534	3.4226	3.9142	8.0116	9.5441	9.2113	7.1910	2.4679		2.4985	4.3089	5.9367	4.7716
H21	7.0823	8.2842	8.4961	7.5629	3.4063	2.1765	1.0869	2.1367	4.6083	5.3165	5.8534	6.1538	3.9142	3.4226	7.1910	9.2113	9.5441	8.0116	4.3089	2.4985		2.4679	4.7716	5.9367
H22	5.0694	6.3917	6.9253	6.3059	3.9051	3.4201	2.1425	1.0884	2.7056	4.6225	4.1039	4.9042	3.4536	2.1723	4.9526	7.1910	8.0116	7.0330	4.9935	4.3089	2.4679		2.4763	5.5737
H23	2.7037	4.0731	4.8679	4.6233	4.6233	4.8679	4.0731	2.7037	1.0901	3.9033	2.1560	3.4434	3.4434	2.1560	2.4763	4.7716	5.9367	5.5737	5.5737	5.9367	4.7716	2.4763		4.9934
H24	4.6233	4.8679	4.0731	2.7037	2.7037	4.0731	4.8679	4.6233	3.9033	1.0901	3.4434	2.1560	2.1560	3.4434	5.5737	5.9367	4.7716	2.4763	2.4763	4.7716	5.9367	5.5737	4.9934

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.430	C1	C2	H16	119.922
C1	C11	C9	122.017	C1	C11	C12	118.757
C2	C1	C11	120.812	C2	C1	H15	120.357
C2	C3	C4	120.430	C2	C3	H17	119.648
C3	C2	H16	119.648	C3	C4	C12	120.812
C3	C4	H18	120.357	C4	C3	H17	119.922
C4	C12	C10	122.017	C4	C12	C11	118.757
C5	C6	C7	120.430	C5	C6	H20	119.922
C5	C13	C10	122.017	C5	C13	C14	118.757
C6	C5	C13	120.812	C6	C5	H19	120.357
C6	C7	C8	120.430	C6	C7	H21	119.648
C7	C6	H20	119.648	C7	C8	C14	120.812
C7	C8	H22	120.357	C8	C7	H21	119.922
C8	C14	C9	122.017	C8	C14	C13	118.757
C9	C11	C12	119.226	C9	C14	C13	119.226
C10	C12	C11	119.226	C10	C13	C14	119.226
C11	C1	H15	118.830	C11	C9	C14	121.548
C11	C9	H23	119.226	C12	C4	H18	118.830
C12	C10	C13	121.548	C12	C10	H24	119.226
C13	C5	H19	118.830	C13	C10	H24	119.226
C14	C8	H22	118.830	C14	C9	H23	119.226

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: MP2=FULL/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 C14H10 (Anthracene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)