CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-537.850881
Energy at 298.15K	-537.860479
HF Energy	-536.031724
Nuclear repulsion energy	760.896249

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3084	0.00
2	A_g	3208	3055	0.00
3	A_g	3193	3041	0.00
4	A_g	1601	1525	0.00
5	A_g	1524	1452	0.00
6	A_g	1470	1400	0.00
7	A_g	1302	1240	0.00
8	A_g	1173	1118	0.00
9	A_g	1039	990	0.00
10	A_g	762	726	0.00
11	A_g	622	593	0.00
12	A_g	396	377	0.00
13	A_u	939	895	0.00
14	A_u	836	796	0.00
15	A_u	544	518	0.00
16	A_u	468	446	0.00
17	A_u	118	113	0.00
18	B_1g	928	884	0.00
19	B_1g	755	719	0.00
20	B_1g	456	434	0.00
21	B_1g	227	216	0.00
22	B_1u	3225	3071	41.65
23	B_1u	3203	3051	12.18
24	B_1u	3191	3039	15.25
25	B_1u	1673	1593	2.21
26	B_1u	1483	1413	4.09
27	B_1u	1329	1265	13.48
28	B_1u	1276	1216	8.96
29	B_1u	1159	1104	3.11
30	B_1u	901	858	0.01
31	B_1u	656	625	0.02
32	B_1u	231	220	0.75
33	B_2g	937	892	0.00
34	B_2g	837	797	0.00
35	B_2g	825	786	0.00
36	B_2g	528	503	0.00
37	B_2g	392	373	0.00
38	B_2g	258	246	0.00
39	B_2u	3237	3084	45.57
40	B_2u	3207	3055	0.85
41	B_2u	1594	1518	5.40
42	B_2u	1536	1463	3.92
43	B_2u	1481	1411	1.12
44	B_2u	1441	1372	0.65
45	B_2u	1197	1140	3.88
46	B_2u	1168	1112	0.15
47	B_2u	1037	987	4.51
48	B_2u	825	786	0.00
49	B_2u	606	577	8.15
50	B_3g	3224	3071	0.00
51	B_3g	3203	3051	0.00
52	B_3g	1688	1608	0.00
53	B_3g	1614	1538	0.00
54	B_3g	1402	1335	0.00
55	B_3g	1277	1216	0.00
56	B_3g	1199	1142	0.00
57	B_3g	1120	1067	0.00
58	B_3g	912	869	0.00
59	B_3g	519	495	0.00
60	B_3g	384	366	0.00
61	B_3u	930	885	0.34
62	B_3u	839	799	60.43
63	B_3u	729	694	61.28
64	B_3u	447	426	16.68
65	B_3u	364	346	0.01
66	B_3u	88	84	1.25

Unscaled Zero Point Vibrational Energy (zpe) 42083.9 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 40084.9 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/cc-pVDZ

A	B	C
0.07065	0.01490	0.01230

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.487	1.416
C2	3.681	0.715
C3	3.681	-0.715
C4	2.487	-1.416
C5	-2.487	-1.416
C6	-3.681	-0.715
C7	-3.681	0.715
C8	-2.487	1.416
C9	0.000	1.415
C10	0.000	-1.415
C11	1.231	0.726
C12	1.231	-0.726
C13	-1.231	-0.726
C14	-1.231	0.726
H15	2.486	2.512
H16	4.633	1.257
H17	4.633	-1.257
H18	2.486	-2.512
H19	-2.486	-2.512
H20	-4.633	-1.257
H21	-4.633	1.257
H22	-2.486	2.512
H23	0.000	2.512
H24	0.000	-2.512

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		1.3844	2.4426	2.8319	5.7243	6.5263	6.2083	4.9747	2.4874	3.7681	1.4338	2.4831	4.2907	3.7816	1.0965	2.1517	3.4275	3.9284	6.3379	7.6056	7.1223	5.0931	2.7183	4.6497
C2	1.3844		1.4302	2.4426	6.5263	7.5001	7.3625	6.2083	3.7471	4.2529	2.4506	2.8427	5.1188	4.9119	2.1583	1.0953	2.1896	3.4416	6.9610	8.5451	8.3321	6.4241	4.0966	4.8958
C3	2.4426	1.4302		1.3844	6.2083	7.3625	7.5001	6.5263	4.2529	3.7471	2.8427	2.4506	4.9119	5.1188	3.4416	2.1896	1.0953	2.1583	6.4241	8.3321	8.5451	6.9610	4.8958	4.0966
C4	2.8319	2.4426	1.3844		4.9747	6.2083	6.5263	5.7243	3.7681	2.4874	2.4831	1.4338	3.7816	4.2907	3.9284	3.4275	2.1517	1.0965	5.0931	7.1223	7.6056	6.3379	4.6497	2.7183
C5	5.7243	6.5263	6.2083	4.9747		1.3844	2.4426	2.8319	3.7681	2.4874	4.2907	3.7816	1.4338	2.4831	6.3379	7.6056	7.1223	5.0931	1.0965	2.1517	3.4275	3.9284	4.6497	2.7183
C6	6.5263	7.5001	7.3625	6.2083	1.3844		1.4302	2.4426	4.2529	3.7471	5.1188	4.9119	2.4506	2.8427	6.9610	8.5451	8.3321	6.4241	2.1583	1.0953	2.1896	3.4416	4.8958	4.0966
C7	6.2083	7.3625	7.5001	6.5263	2.4426	1.4302		1.3844	3.7471	4.2529	4.9119	5.1188	2.8427	2.4506	6.4241	8.3321	8.5451	6.9610	3.4416	2.1896	1.0953	2.1583	4.0966	4.8958
C8	4.9747	6.2083	6.5263	5.7243	2.8319	2.4426	1.3844		2.4874	3.7681	3.7816	4.2907	2.4831	1.4338	5.0931	7.1223	7.6056	6.3379	3.9284	3.4275	2.1517	1.0965	2.7183	4.6497
C9	2.4874	3.7471	4.2529	3.7681	3.7681	4.2529	3.7471	2.4874		2.8291	1.4104	2.4688	2.4688	1.4104	2.7179	4.6359	5.3481	4.6479	4.6479	5.3481	4.6359	2.7179	1.0979	3.9270
C10	3.7681	4.2529	3.7471	2.4874	2.4874	3.7471	4.2529	3.7681	2.8291		2.4688	1.4104	1.4104	2.4688	4.6479	5.3481	4.6359	2.7179	2.7179	4.6359	5.3481	4.6479	3.9270	1.0979
C11	1.4338	2.4506	2.8427	2.4831	4.2907	5.1188	4.9119	3.7816	1.4104	2.4688		1.4513	2.8574	2.4613	2.1838	3.4437	3.9379	3.4730	4.9296	6.1899	5.8879	4.1241	2.1696	3.4641
C12	2.4831	2.8427	2.4506	1.4338	3.7816	4.9119	5.1188	4.2907	2.4688	1.4104	1.4513		2.4613	2.8574	3.4730	3.9379	3.4437	2.1838	4.1241	5.8879	6.1899	4.9296	3.4641	2.1696
C13	4.2907	5.1188	4.9119	3.7816	1.4338	2.4506	2.8427	2.4831	2.4688	1.4104	2.8574	2.4613		1.4513	4.9296	6.1899	5.8879	4.1241	2.1838	3.4437	3.9379	3.4730	3.4641	2.1696
C14	3.7816	4.9119	5.1188	4.2907	2.4831	2.8427	2.4506	1.4338	1.4104	2.4688	2.4613	2.8574	1.4513		4.1241	5.8879	6.1899	4.9296	3.4730	3.9379	3.4437	2.1838	2.1696	3.4641
H15	1.0965	2.1583	3.4416	3.9284	6.3379	6.9610	6.4241	5.0931	2.7179	4.6479	2.1838	3.4730	4.9296	4.1241		2.4872	4.3378	5.0249	7.0694	8.0557	7.2294	4.9726	2.4863	5.6064
H16	2.1517	1.0953	2.1896	3.4275	7.6056	8.5451	8.3321	7.1223	4.6359	5.3481	3.4437	3.9379	6.1899	5.8879	2.4872		2.5136	4.3378	8.0557	9.6013	9.2664	7.2294	4.8003	5.9728
H17	3.4275	2.1896	1.0953	2.1517	7.1223	8.3321	8.5451	7.6056	5.3481	4.6359	3.9379	3.4437	5.8879	6.1899	4.3378	2.5136		2.4872	7.2294	9.2664	9.6013	8.0557	5.9728	4.8003
H18	3.9284	3.4416	2.1583	1.0965	5.0931	6.4241	6.9610	6.3379	4.6479	2.7179	3.4730	2.1838	4.1241	4.9296	5.0249	4.3378	2.4872		4.9726	7.2294	8.0557	7.0694	5.6064	2.4863
H19	6.3379	6.9610	6.4241	5.0931	1.0965	2.1583	3.4416	3.9284	4.6479	2.7179	4.9296	4.1241	2.1838	3.4730	7.0694	8.0557	7.2294	4.9726		2.4872	4.3378	5.0249	5.6064	2.4863
H20	7.6056	8.5451	8.3321	7.1223	2.1517	1.0953	2.1896	3.4275	5.3481	4.6359	6.1899	5.8879	3.4437	3.9379	8.0557	9.6013	9.2664	7.2294	2.4872		2.5136	4.3378	5.9728	4.8003
H21	7.1223	8.3321	8.5451	7.6056	3.4275	2.1896	1.0953	2.1517	4.6359	5.3481	5.8879	6.1899	3.9379	3.4437	7.2294	9.2664	9.6013	8.0557	4.3378	2.5136		2.4872	4.8003	5.9728
H22	5.0931	6.4241	6.9610	6.3379	3.9284	3.4416	2.1583	1.0965	2.7179	4.6479	4.1241	4.9296	3.4730	2.1838	4.9726	7.2294	8.0557	7.0694	5.0249	4.3378	2.4872		2.4863	5.6064
H23	2.7183	4.0966	4.8958	4.6497	4.6497	4.8958	4.0966	2.7183	1.0979	3.9270	2.1696	3.4641	3.4641	2.1696	2.4863	4.8003	5.9728	5.6064	5.6064	5.9728	4.8003	2.4863		5.0249
H24	4.6497	4.8958	4.0966	2.7183	2.7183	4.0966	4.8958	4.6497	3.9270	1.0979	3.4641	2.1696	2.1696	3.4641	5.6064	5.9728	4.8003	2.4863	2.4863	4.8003	5.9728	5.6064	5.0249

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.415	C1	C2	H16	119.945
C1	C11	C9	121.983	C1	C11	C12	118.778
C2	C1	C11	120.807	C2	C1	H15	120.471
C2	C3	C4	120.415	C2	C3	H17	119.641
C3	C2	H16	119.641	C3	C4	C12	120.807
C3	C4	H18	120.471	C4	C3	H17	119.945
C4	C12	C10	121.983	C4	C12	C11	118.778
C5	C6	C7	120.415	C5	C6	H20	119.945
C5	C13	C10	121.983	C5	C13	C14	118.778
C6	C5	C13	120.807	C6	C5	H19	120.471
C6	C7	C8	120.415	C6	C7	H21	119.641
C7	C6	H20	119.641	C7	C8	C14	120.807
C7	C8	H22	120.471	C8	C7	H21	119.945
C8	C14	C9	121.983	C8	C14	C13	118.778
C9	C11	C12	119.238	C9	C14	C13	119.238
C10	C12	C11	119.238	C10	C13	C14	119.238
C11	C1	H15	118.722	C11	C9	C14	121.523
C11	C9	H23	119.238	C12	C4	H18	118.722
C12	C10	C13	121.523	C12	C10	H24	119.238
C13	C5	H19	118.722	C13	C10	H24	119.238
C14	C8	H22	118.722	C14	C9	H23	119.238

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: MP2/cc-pVDZ

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)