CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-539.616199
Energy at 298.15K	-539.626357
HF Energy	-539.616199
Nuclear repulsion energy	766.177256

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3194	3083	0.00
2	A_g	3166	3055	0.00
3	A_g	3155	3044	0.00
4	A_g	1587	1532	0.00
5	A_g	1515	1462	0.00
6	A_g	1432	1382	0.00
7	A_g	1295	1249	0.00
8	A_g	1182	1141	0.00
9	A_g	1031	995	0.00
10	A_g	759	733	0.00
11	A_g	622	600	0.00
12	A_g	395	381	0.00
13	A_u	982	947	0.00
14	A_u	874	843	0.00
15	A_u	758	732	0.00
16	A_u	500	483	0.00
17	A_u	122	117	0.00
18	B_1g	950	917	0.00
19	B_1g	777	750	0.00
20	B_1g	482	465	0.00
21	B_1g	234	225	0.00
22	B_1u	3180	3069	71.42
23	B_1u	3161	3050	11.98
24	B_1u	3153	3043	21.44
25	B_1u	1665	1606	6.26
26	B_1u	1481	1429	1.46
27	B_1u	1330	1284	4.96
28	B_1u	1281	1236	8.38
29	B_1u	1167	1126	4.44
30	B_1u	906	874	1.43
31	B_1u	652	629	0.75
32	B_1u	228	220	1.14
33	B_2g	982	948	0.00
34	B_2g	913	881	0.00
35	B_2g	854	824	0.00
36	B_2g	785	757	0.00
37	B_2g	588	568	0.00
38	B_2g	269	260	0.00
39	B_2u	3194	3082	73.19
40	B_2u	3165	3054	0.00
41	B_2u	1575	1520	4.56
42	B_2u	1482	1430	2.13
43	B_2u	1424	1374	1.34
44	B_2u	1383	1335	2.92
45	B_2u	1188	1146	1.79
46	B_2u	1165	1125	0.59
47	B_2u	1026	990	4.03
48	B_2u	817	789	0.00
49	B_2u	604	583	8.12
50	B_3g	3180	3069	0.00
51	B_3g	3161	3050	0.00
52	B_3g	1659	1601	0.00
53	B_3g	1619	1562	0.00
54	B_3g	1410	1360	0.00
55	B_3g	1290	1244	0.00
56	B_3g	1206	1164	0.00
57	B_3g	1120	1081	0.00
58	B_3g	918	886	0.00
59	B_3g	519	500	0.00
60	B_3g	380	366	0.00
61	B_3u	953	920	3.26
62	B_3u	882	851	53.26
63	B_3u	745	719	52.86
64	B_3u	476	459	13.72
65	B_3u	382	369	0.05
66	B_3u	90	87	0.89

Unscaled Zero Point Vibrational Energy (zpe) 42307.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 40827.0 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 TPSSh/6-31G(2df,p)

A	B	C
0.07169	0.01509	0.01246

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.476	1.405
C2	3.656	0.712
C3	3.656	-0.712
C4	2.476	-1.405
C5	-2.476	-1.405
C6	-3.656	-0.712
C7	-3.656	0.712
C8	-2.476	1.405
C9	0.000	1.402
C10	0.000	-1.402
C11	1.222	0.722
C12	1.222	-0.722
C13	-1.222	-0.722
C14	-1.222	0.722
H15	2.472	2.492
H16	4.602	1.245
H17	4.602	-1.245
H18	2.472	-2.492
H19	-2.472	-2.492
H20	-4.602	-1.245
H21	-4.602	1.245
H22	-2.472	2.492
H23	0.000	2.490
H24	0.000	-2.490

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		1.3687	2.4243	2.8109	5.6936	6.4869	6.1706	4.9513	2.4757	3.7434	1.4276	2.4691	4.2663	3.7606	1.0865	2.1322	3.3975	3.8974	6.2983	7.5573	7.0793	5.0655	2.7028	4.6156
C2	1.3687		1.4243	2.4243	6.4869	7.4491	7.3116	6.1706	3.7204	4.2233	2.4335	2.8246	5.0846	4.8782	2.1376	1.0855	2.1734	3.4159	6.9149	8.4863	8.2748	6.3810	4.0652	4.8600
C3	2.4243	1.4243		1.3687	6.1706	7.3116	7.4491	6.4869	4.2233	3.7204	2.8246	2.4335	4.8782	5.0846	3.4159	2.1734	1.0855	2.1376	6.3810	8.2748	8.4863	6.9149	4.8600	4.0652
C4	2.8109	2.4243	1.3687		4.9513	6.1706	6.4869	5.6936	3.7434	2.4757	2.4691	1.4276	3.7606	4.2663	3.8974	3.3975	2.1322	1.0865	5.0655	7.0793	7.5573	6.2983	4.6156	2.7028
C5	5.6936	6.4869	6.1706	4.9513		1.3687	2.4243	2.8109	3.7434	2.4757	4.2663	3.7606	1.4276	2.4691	6.2983	7.5573	7.0793	5.0655	1.0865	2.1322	3.3975	3.8974	4.6156	2.7028
C6	6.4869	7.4491	7.3116	6.1706	1.3687		1.4243	2.4243	4.2233	3.7204	5.0846	4.8782	2.4335	2.8246	6.9149	8.4863	8.2748	6.3810	2.1376	1.0855	2.1734	3.4159	4.8600	4.0652
C7	6.1706	7.3116	7.4491	6.4869	2.4243	1.4243		1.3687	3.7204	4.2233	4.8782	5.0846	2.8246	2.4335	6.3810	8.2748	8.4863	6.9149	3.4159	2.1734	1.0855	2.1376	4.0652	4.8600
C8	4.9513	6.1706	6.4869	5.6936	2.8109	2.4243	1.3687		2.4757	3.7434	3.7606	4.2663	2.4691	1.4276	5.0655	7.0793	7.5573	6.2983	3.8974	3.3975	2.1322	1.0865	2.7028	4.6156
C9	2.4757	3.7204	4.2233	3.7434	3.7434	4.2233	3.7204	2.4757		2.8049	1.3990	2.4509	2.4509	1.3990	2.7014	4.6045	5.3088	4.6127	4.6127	5.3088	4.6045	2.7014	1.0877	3.8925
C10	3.7434	4.2233	3.7204	2.4757	2.4757	3.7204	4.2233	3.7434	2.8049		2.4509	1.3990	1.3990	2.4509	4.6127	5.3088	4.6045	2.7014	2.7014	4.6045	5.3088	4.6127	3.8925	1.0877
C11	1.4276	2.4335	2.8246	2.4691	4.2663	5.0846	4.8782	3.7606	1.3990	2.4509		1.4438	2.8392	2.4447	2.1667	3.4196	3.9100	3.4483	4.8966	6.1472	5.8475	4.0964	2.1495	3.4367
C12	2.4691	2.8246	2.4335	1.4276	3.7606	4.8782	5.0846	4.2663	2.4509	1.3990	1.4438		2.4447	2.8392	3.4483	3.9100	3.4196	2.1667	4.0964	5.8475	6.1472	4.8966	3.4367	2.1495
C13	4.2663	5.0846	4.8782	3.7606	1.4276	2.4335	2.8246	2.4691	2.4509	1.3990	2.8392	2.4447		1.4438	4.8966	6.1472	5.8475	4.0964	2.1667	3.4196	3.9100	3.4483	3.4367	2.1495
C14	3.7606	4.8782	5.0846	4.2663	2.4691	2.8246	2.4335	1.4276	1.3990	2.4509	2.4447	2.8392	1.4438		4.0964	5.8475	6.1472	4.8966	3.4483	3.9100	3.4196	2.1667	2.1495	3.4367
H15	1.0865	2.1376	3.4159	3.8974	6.2983	6.9149	6.3810	5.0655	2.7014	4.6127	2.1667	3.4483	4.8966	4.0964		2.4683	4.3009	4.9840	7.0201	8.0000	7.1829	4.9439	2.4719	5.5616
H16	2.1322	1.0855	2.1734	3.3975	7.5573	8.4863	8.2748	7.0793	4.6045	5.3088	3.4196	3.9100	6.1472	5.8475	2.4683		2.4891	4.3009	8.0000	9.5343	9.2036	7.1829	4.7674	5.9266
H17	3.3975	2.1734	1.0855	2.1322	7.0793	8.2748	8.4863	7.5573	5.3088	4.6045	3.9100	3.4196	5.8475	6.1472	4.3009	2.4891		2.4683	7.1829	9.2036	9.5343	8.0000	5.9266	4.7674
H18	3.8974	3.4159	2.1376	1.0865	5.0655	6.3810	6.9149	6.2983	4.6127	2.7014	3.4483	2.1667	4.0964	4.8966	4.9840	4.3009	2.4683		4.9439	7.1829	8.0000	7.0201	5.5616	2.4719
H19	6.2983	6.9149	6.3810	5.0655	1.0865	2.1376	3.4159	3.8974	4.6127	2.7014	4.8966	4.0964	2.1667	3.4483	7.0201	8.0000	7.1829	4.9439		2.4683	4.3009	4.9840	5.5616	2.4719
H20	7.5573	8.4863	8.2748	7.0793	2.1322	1.0855	2.1734	3.3975	5.3088	4.6045	6.1472	5.8475	3.4196	3.9100	8.0000	9.5343	9.2036	7.1829	2.4683		2.4891	4.3009	5.9266	4.7674
H21	7.0793	8.2748	8.4863	7.5573	3.3975	2.1734	1.0855	2.1322	4.6045	5.3088	5.8475	6.1472	3.9100	3.4196	7.1829	9.2036	9.5343	8.0000	4.3009	2.4891		2.4683	4.7674	5.9266
H22	5.0655	6.3810	6.9149	6.2983	3.8974	3.4159	2.1376	1.0865	2.7014	4.6127	4.0964	4.8966	3.4483	2.1667	4.9439	7.1829	8.0000	7.0201	4.9840	4.3009	2.4683		2.4719	5.5616
H23	2.7028	4.0652	4.8600	4.6156	4.6156	4.8600	4.0652	2.7028	1.0877	3.8925	2.1495	3.4367	3.4367	2.1495	2.4719	4.7674	5.9266	5.5616	5.5616	5.9266	4.7674	2.4719		4.9802
H24	4.6156	4.8600	4.0652	2.7028	2.7028	4.0652	4.8600	4.6156	3.8925	1.0877	3.4367	2.1495	2.1495	3.4367	5.5616	5.9266	4.7674	2.4719	2.4719	4.7674	5.9266	5.5616	4.9802

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.433	C1	C2	H16	120.196
C1	C11	C9	122.287	C1	C11	C12	118.607
C2	C1	C11	120.960	C2	C1	H15	120.630
C2	C3	C4	120.433	C2	C3	H17	119.371
C3	C2	H16	119.371	C3	C4	C12	120.960
C3	C4	H18	120.630	C4	C3	H17	120.196
C4	C12	C10	122.287	C4	C12	C11	118.607
C5	C6	C7	120.433	C5	C6	H20	120.196
C5	C13	C10	122.287	C5	C13	C14	118.607
C6	C5	C13	120.960	C6	C5	H19	120.630
C6	C7	C8	120.433	C6	C7	H21	119.371
C7	C6	H20	119.371	C7	C8	C14	120.960
C7	C8	H22	120.630	C8	C7	H21	120.196
C8	C14	C9	122.287	C8	C14	C13	118.607
C9	C11	C12	119.106	C9	C14	C13	119.106
C10	C12	C11	119.106	C10	C13	C14	119.106
C11	C1	H15	118.410	C11	C9	C14	121.789
C11	C9	H23	119.106	C12	C4	H18	118.410
C12	C10	C13	121.789	C12	C10	H24	119.106
C13	C5	H19	118.410	C13	C10	H24	119.106
C14	C8	H22	118.410	C14	C9	H23	119.106

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)