CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-534.240145
Energy at 298.15K	-534.249750
HF Energy	-532.993378
Nuclear repulsion energy	760.150956

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3066	0.00
2	A_g	3170	3027	0.00
3	A_g	3148	3005	0.00
4	A_g	1547	1477	0.00
5	A_g	1516	1448	0.00
6	A_g	1385	1323	0.00
7	A_g	1280	1222	0.00
8	A_g	1245	1189	0.00
9	A_g	1013	967	0.00
10	A_g	755	721	0.00
11	A_g	657	628	0.00
12	A_g	400	382	0.00
13	A_u	908	867	0.00
14	A_u	809	772	0.00
15	A_u	574	548	0.00
16	A_u	461	440	0.00
17	A_u	119	114	0.00
18	B_1g	905	864	0.00
19	B_1g	734	701	0.00
20	B_1g	450	430	0.00
21	B_1g	220	210	0.00
22	B_1u	3195	3050	31.63
23	B_1u	3167	3024	19.85
24	B_1u	3145	3003	15.29
25	B_1u	1632	1559	6.23
26	B_1u	1492	1425	5.00
27	B_1u	1340	1280	0.11
28	B_1u	1310	1251	17.77
29	B_1u	1201	1147	1.13
30	B_1u	937	895	0.14
31	B_1u	670	640	0.02
32	B_1u	239	228	0.71
33	B_2g	906	865	0.00
34	B_2g	808	772	0.00
35	B_2g	790	754	0.00
36	B_2g	558	533	0.00
37	B_2g	403	385	0.00
38	B_2g	259	247	0.00
39	B_2u	3211	3066	50.34
40	B_2u	3170	3026	1.45
41	B_2u	1547	1477	3.02
42	B_2u	1504	1436	4.40
43	B_2u	1402	1339	2.25
44	B_2u	1391	1328	2.02
45	B_2u	1224	1169	0.02
46	B_2u	1189	1135	4.87
47	B_2u	1006	961	1.91
48	B_2u	800	764	0.06
49	B_2u	634	605	7.83
50	B_3g	3194	3050	0.00
51	B_3g	3167	3024	0.00
52	B_3g	1635	1561	0.00
53	B_3g	1590	1518	0.00
54	B_3g	1448	1382	0.00
55	B_3g	1330	1270	0.00
56	B_3g	1252	1196	0.00
57	B_3g	1116	1066	0.00
58	B_3g	949	906	0.00
59	B_3g	549	524	0.00
60	B_3g	405	386	0.00
61	B_3u	905	864	0.58
62	B_3u	786	750	117.55
63	B_3u	707	675	71.18
64	B_3u	438	418	16.27
65	B_3u	364	347	0.01
66	B_3u	87	83	1.59

Unscaled Zero Point Vibrational Energy (zpe) 41778.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 39890.4 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/3-21G

A	B	C
0.07043	0.01486	0.01227

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.496	1.419
C2	3.684	0.719
C3	3.684	-0.719
C4	2.496	-1.419
C5	-2.496	-1.419
C6	-3.684	-0.719
C7	-3.684	0.719
C8	-2.496	1.419
C9	0.000	1.416
C10	0.000	-1.416
C11	1.230	0.727
C12	1.230	-0.727
C13	-1.230	-0.727
C14	-1.230	0.727
H15	2.494	2.508
H16	4.632	1.251
H17	4.632	-1.251
H18	2.494	-2.508
H19	-2.494	-2.508
H20	-4.632	-1.251
H21	-4.632	1.251
H22	-2.494	2.508
H23	0.000	2.508
H24	0.000	-2.508

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		1.3791	2.4464	2.8379	5.7417	6.5393	6.2193	4.9913	2.4956	3.7773	1.4425	2.4911	4.2994	3.7895	1.0895	2.1430	3.4198	3.9274	6.3497	7.6115	7.1297	5.1070	2.7230	4.6531
C2	1.3791		1.4387	2.4464	6.5393	7.5074	7.3683	6.2193	3.7495	4.2585	2.4540	2.8484	5.1226	4.9143	2.1489	1.0871	2.1869	3.4403	6.9703	8.5466	8.3332	6.4317	4.0955	4.8980
C3	2.4464	1.4387		1.3791	6.2193	7.3683	7.5074	6.5393	4.2585	3.7495	2.8484	2.4540	4.9143	5.1226	3.4403	2.1869	1.0871	2.1489	6.4317	8.3332	8.5466	6.9703	4.8980	4.0955
C4	2.8379	2.4464	1.3791		4.9913	6.2193	6.5393	5.7417	3.7773	2.4956	2.4911	1.4425	3.7895	4.2994	3.9274	3.4198	2.1430	1.0895	5.1070	7.1297	7.6115	6.3497	4.6531	2.7230
C5	5.7417	6.5393	6.2193	4.9913		1.3791	2.4464	2.8379	3.7773	2.4956	4.2994	3.7895	1.4425	2.4911	6.3497	7.6115	7.1297	5.1070	1.0895	2.1430	3.4198	3.9274	4.6531	2.7230
C6	6.5393	7.5074	7.3683	6.2193	1.3791		1.4387	2.4464	4.2585	3.7495	5.1226	4.9143	2.4540	2.8484	6.9703	8.5466	8.3332	6.4317	2.1489	1.0871	2.1869	3.4403	4.8980	4.0955
C7	6.2193	7.3683	7.5074	6.5393	2.4464	1.4387		1.3791	3.7495	4.2585	4.9143	5.1226	2.8484	2.4540	6.4317	8.3332	8.5466	6.9703	3.4403	2.1869	1.0871	2.1489	4.0955	4.8980
C8	4.9913	6.2193	6.5393	5.7417	2.8379	2.4464	1.3791		2.4956	3.7773	3.7895	4.2994	2.4911	1.4425	5.1070	7.1297	7.6115	6.3497	3.9274	3.4198	2.1430	1.0895	2.7230	4.6531
C9	2.4956	3.7495	4.2585	3.7773	3.7773	4.2585	3.7495	2.4956		2.8329	1.4103	2.4711	2.4711	1.4103	2.7224	4.6350	5.3454	4.6501	4.6501	5.3454	4.6350	2.7224	1.0918	3.9247
C10	3.7773	4.2585	3.7495	2.4956	2.4956	3.7495	4.2585	3.7773	2.8329		2.4711	1.4103	1.4103	2.4711	4.6501	5.3454	4.6350	2.7224	2.7224	4.6350	5.3454	4.6501	3.9247	1.0918
C11	1.4425	2.4540	2.8484	2.4911	4.2994	5.1226	4.9143	3.7895	1.4103	2.4711		1.4534	2.8575	2.4602	2.1844	3.4422	3.9353	3.4732	4.9329	6.1870	5.8857	4.1282	2.1650	3.4610
C12	2.4911	2.8484	2.4540	1.4425	3.7895	4.9143	5.1226	4.2994	2.4711	1.4103	1.4534		2.4602	2.8575	3.4732	3.9353	3.4422	2.1844	4.1282	5.8857	6.1870	4.9329	3.4610	2.1650
C13	4.2994	5.1226	4.9143	3.7895	1.4425	2.4540	2.8484	2.4911	2.4711	1.4103	2.8575	2.4602		1.4534	4.9329	6.1870	5.8857	4.1282	2.1844	3.4422	3.9353	3.4732	3.4610	2.1650
C14	3.7895	4.9143	5.1226	4.2994	2.4911	2.8484	2.4540	1.4425	1.4103	2.4711	2.4602	2.8575	1.4534		4.1282	5.8857	6.1870	4.9329	3.4732	3.9353	3.4422	2.1844	2.1650	3.4610
H15	1.0895	2.1489	3.4403	3.9274	6.3497	6.9703	6.4317	5.1070	2.7224	4.6501	2.1844	3.4732	4.9329	4.1282		2.4805	4.3254	5.0169	7.0742	8.0569	7.2359	4.9875	2.4937	5.6024
H16	2.1430	1.0871	2.1869	3.4198	7.6115	8.5466	8.3332	7.1297	4.6350	5.3454	3.4422	3.9353	6.1870	5.8857	2.4805		2.5028	4.3254	8.0569	9.5963	9.2642	7.2359	4.7996	5.9659
H17	3.4198	2.1869	1.0871	2.1430	7.1297	8.3332	8.5466	7.6115	5.3454	4.6350	3.9353	3.4422	5.8857	6.1870	4.3254	2.5028		2.4805	7.2359	9.2642	9.5963	8.0569	5.9659	4.7996
H18	3.9274	3.4403	2.1489	1.0895	5.1070	6.4317	6.9703	6.3497	4.6501	2.7224	3.4732	2.1844	4.1282	4.9329	5.0169	4.3254	2.4805		4.9875	7.2359	8.0569	7.0742	5.6024	2.4937
H19	6.3497	6.9703	6.4317	5.1070	1.0895	2.1489	3.4403	3.9274	4.6501	2.7224	4.9329	4.1282	2.1844	3.4732	7.0742	8.0569	7.2359	4.9875		2.4805	4.3254	5.0169	5.6024	2.4937
H20	7.6115	8.5466	8.3332	7.1297	2.1430	1.0871	2.1869	3.4198	5.3454	4.6350	6.1870	5.8857	3.4422	3.9353	8.0569	9.5963	9.2642	7.2359	2.4805		2.5028	4.3254	5.9659	4.7996
H21	7.1297	8.3332	8.5466	7.6115	3.4198	2.1869	1.0871	2.1430	4.6350	5.3454	5.8857	6.1870	3.9353	3.4422	7.2359	9.2642	9.5963	8.0569	4.3254	2.5028		2.4805	4.7996	5.9659
H22	5.1070	6.4317	6.9703	6.3497	3.9274	3.4403	2.1489	1.0895	2.7224	4.6501	4.1282	4.9329	3.4732	2.1844	4.9875	7.2359	8.0569	7.0742	5.0169	4.3254	2.4805		2.4937	5.6024
H23	2.7230	4.0955	4.8980	4.6531	4.6531	4.8980	4.0955	2.7230	1.0918	3.9247	2.1650	3.4610	3.4610	2.1650	2.4937	4.7996	5.9659	5.6024	5.6024	5.9659	4.7996	2.4937		5.0166
H24	4.6531	4.8980	4.0955	2.7230	2.7230	4.0955	4.8980	4.6531	3.9247	1.0918	3.4610	2.1650	2.1650	3.4610	5.6024	5.9659	4.7996	2.4937	2.4937	4.7996	5.9659	5.6024	5.0166

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.484	C1	C2	H16	120.213
C1	C11	C9	122.039	C1	C11	C12	118.680
C2	C1	C11	120.836	C2	C1	H15	120.584
C2	C3	C4	120.484	C2	C3	H17	119.303
C3	C2	H16	119.303	C3	C4	C12	120.836
C3	C4	H18	120.584	C4	C3	H17	120.213
C4	C12	C10	122.039	C4	C12	C11	118.680
C5	C6	C7	120.484	C5	C6	H20	120.213
C5	C13	C10	122.039	C5	C13	C14	118.680
C6	C5	C13	120.836	C6	C5	H19	120.584
C6	C7	C8	120.484	C6	C7	H21	119.303
C7	C6	H20	119.303	C7	C8	C14	120.836
C7	C8	H22	120.584	C8	C7	H21	120.213
C8	C14	C9	122.039	C8	C14	C13	118.680
C9	C11	C12	119.281	C9	C14	C13	119.281
C10	C12	C11	119.281	C10	C13	C14	119.281
C11	C1	H15	118.580	C11	C9	C14	121.438
C11	C9	H23	119.281	C12	C4	H18	118.580
C12	C10	C13	121.438	C12	C10	H24	119.281
C13	C5	H19	118.580	C13	C10	H24	119.281
C14	C8	H22	118.580	C14	C9	H23	119.281

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)