CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-539.211952
Energy at 298.15K	-539.223267
HF Energy	-539.563631
Nuclear repulsion energy	766.776754

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3197	3085	0.00
2	A_g	3171	3060	0.00
3	A_g	3161	3050	0.00
4	A_g	1590	1535	0.00
5	A_g	1516	1463	0.00
6	A_g	1432	1381	0.00
7	A_g	1296	1250	0.00
8	A_g	1188	1146	0.00
9	A_g	1032	996	0.00
10	A_g	763	737	0.00
11	A_g	636	614	0.00
12	A_g	398	384	0.00
13	A_u	979	945	0.00
14	A_u	876	845	0.00
15	A_u	766	739	0.00
16	A_u	507	490	0.00
17	A_u	123	119	0.00
18	B_1g	946	913	0.00
19	B_1g	779	752	0.00
20	B_1g	488	471	0.00
21	B_1g	238	229	0.00
22	B_1u	3184	3072	62.28
23	B_1u	3166	3055	10.53
24	B_1u	3159	3048	12.16
25	B_1u	1670	1612	7.14
26	B_1u	1485	1433	1.55
27	B_1u	1336	1289	4.97
28	B_1u	1285	1240	7.98
29	B_1u	1172	1131	4.22
30	B_1u	912	880	1.72
31	B_1u	658	635	0.84
32	B_1u	234	226	1.21
33	B_2g	980	946	0.00
34	B_2g	919	886	0.00
35	B_2g	855	825	0.00
36	B_2g	792	764	0.00
37	B_2g	591	571	0.00
38	B_2g	272	263	0.00
39	B_2u	3196	3084	58.07
40	B_2u	3170	3059	0.01
41	B_2u	1579	1524	4.77
42	B_2u	1483	1431	2.49
43	B_2u	1421	1371	1.07
44	B_2u	1376	1327	3.30
45	B_2u	1189	1147	1.83
46	B_2u	1165	1124	1.35
47	B_2u	1028	992	3.77
48	B_2u	822	793	0.00
49	B_2u	614	592	8.30
50	B_3g	3184	3072	0.00
51	B_3g	3165	3054	0.00
52	B_3g	1666	1608	0.00
53	B_3g	1626	1569	0.00
54	B_3g	1412	1362	0.00
55	B_3g	1293	1248	0.00
56	B_3g	1211	1168	0.00
57	B_3g	1124	1084	0.00
58	B_3g	924	892	0.00
59	B_3g	531	512	0.00
60	B_3g	392	378	0.00
61	B_3u	949	916	3.04
62	B_3u	879	849	52.26
63	B_3u	748	722	48.56
64	B_3u	484	467	12.63
65	B_3u	386	373	0.05
66	B_3u	93	89	0.80

Unscaled Zero Point Vibrational Energy (zpe) 42428.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 40943.1 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 B3LYP/6-31G(2df,p)

A	B	C
0.07184	0.01510	0.01248

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.475	1.404
C2	3.653	0.712
C3	3.653	-0.712
C4	2.475	-1.404
C5	-2.475	-1.404
C6	-3.653	-0.712
C7	-3.653	0.712
C8	-2.475	1.404
C9	0.000	1.400
C10	0.000	-1.400
C11	1.221	0.721
C12	1.221	-0.721
C13	-1.221	-0.721
C14	-1.221	0.721
H15	2.472	2.490
H16	4.599	1.244
H17	4.599	-1.244
H18	2.472	-2.490
H19	-2.472	-2.490
H20	-4.599	-1.244
H21	-4.599	1.244
H22	-2.472	2.490
H23	0.000	2.487
H24	0.000	-2.487

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		1.3663	2.4215	2.8075	5.6909	6.4831	6.1672	4.9502	2.4751	3.7402	1.4274	2.4674	4.2638	3.7589	1.0859	2.1296	3.3942	3.8935	6.2951	7.5531	7.0755	5.0645	2.7018	4.6114
C2	1.3663		1.4237	2.4215	6.4831	7.4437	7.3063	6.1672	3.7175	4.2198	2.4318	2.8227	5.0809	4.8745	2.1347	1.0850	2.1724	3.4126	6.9111	8.4805	8.2690	6.3776	4.0617	4.8558
C3	2.4215	1.4237		1.3663	6.1672	7.3063	7.4437	6.4831	4.2198	3.7175	2.8227	2.4318	4.8745	5.0809	3.4126	2.1724	1.0850	2.1347	6.3776	8.2690	8.4805	6.9111	4.8558	4.0617
C4	2.8075	2.4215	1.3663		4.9502	6.1672	6.4831	5.6909	3.7402	2.4751	2.4674	1.4274	3.7589	4.2638	3.8935	3.3942	2.1296	1.0859	5.0645	7.0755	7.5531	6.2951	4.6114	2.7018
C5	5.6909	6.4831	6.1672	4.9502		1.3663	2.4215	2.8075	3.7402	2.4751	4.2638	3.7589	1.4274	2.4674	6.2951	7.5531	7.0755	5.0645	1.0859	2.1296	3.3942	3.8935	4.6114	2.7018
C6	6.4831	7.4437	7.3063	6.1672	1.3663		1.4237	2.4215	4.2198	3.7175	5.0809	4.8745	2.4318	2.8227	6.9111	8.4805	8.2690	6.3776	2.1347	1.0850	2.1724	3.4126	4.8558	4.0617
C7	6.1672	7.3063	7.4437	6.4831	2.4215	1.4237		1.3663	3.7175	4.2198	4.8745	5.0809	2.8227	2.4318	6.3776	8.2690	8.4805	6.9111	3.4126	2.1724	1.0850	2.1347	4.0617	4.8558
C8	4.9502	6.1672	6.4831	5.6909	2.8075	2.4215	1.3663		2.4751	3.7402	3.7589	4.2638	2.4674	1.4274	5.0645	7.0755	7.5531	6.2951	3.8935	3.3942	2.1296	1.0859	2.7018	4.6114
C9	2.4751	3.7175	4.2198	3.7402	3.7402	4.2198	3.7175	2.4751		2.8006	1.3974	2.4481	2.4481	1.3974	2.7011	4.6013	5.3047	4.6088	4.6088	5.3047	4.6013	2.7011	1.0869	3.8874
C10	3.7402	4.2198	3.7175	2.4751	2.4751	3.7175	4.2198	3.7402	2.8006		2.4481	1.3974	1.3974	2.4481	4.6088	5.3047	4.6013	2.7011	2.7011	4.6013	5.3047	4.6088	3.8874	1.0869
C11	1.4274	2.4318	2.8227	2.4674	4.2638	5.0809	4.8745	3.7589	1.3974	2.4481		1.4428	2.8370	2.4427	2.1657	3.4175	3.9076	3.4459	4.8938	6.1429	5.8434	4.0945	2.1470	3.4331
C12	2.4674	2.8227	2.4318	1.4274	3.7589	4.8745	5.0809	4.2638	2.4481	1.3974	1.4428		2.4427	2.8370	3.4459	3.9076	3.4175	2.1657	4.0945	5.8434	6.1429	4.8938	3.4331	2.1470
C13	4.2638	5.0809	4.8745	3.7589	1.4274	2.4318	2.8227	2.4674	2.4481	1.3974	2.8370	2.4427		1.4428	4.8938	6.1429	5.8434	4.0945	2.1657	3.4175	3.9076	3.4459	3.4331	2.1470
C14	3.7589	4.8745	5.0809	4.2638	2.4674	2.8227	2.4318	1.4274	1.3974	2.4481	2.4427	2.8370	1.4428		4.0945	5.8434	6.1429	4.8938	3.4459	3.9076	3.4175	2.1657	2.1470	3.4331
H15	1.0859	2.1347	3.4126	3.8935	6.2951	6.9111	6.3776	5.0645	2.7011	4.6088	2.1657	3.4459	4.8938	4.0945		2.4649	4.2971	4.9794	7.0164	7.9956	7.1792	4.9432	2.4716	5.5568
H16	2.1296	1.0850	2.1724	3.3942	7.5531	8.4805	8.2690	7.0755	4.6013	5.3047	3.4175	3.9076	6.1429	5.8434	2.4649		2.4881	4.2971	7.9956	9.5279	9.1973	7.1792	4.7637	5.9220
H17	3.3942	2.1724	1.0850	2.1296	7.0755	8.2690	8.4805	7.5531	5.3047	4.6013	3.9076	3.4175	5.8434	6.1429	4.2971	2.4881		2.4649	7.1792	9.1973	9.5279	7.9956	5.9220	4.7637
H18	3.8935	3.4126	2.1347	1.0859	5.0645	6.3776	6.9111	6.2951	4.6088	2.7011	3.4459	2.1657	4.0945	4.8938	4.9794	4.2971	2.4649		4.9432	7.1792	7.9956	7.0164	5.5568	2.4716
H19	6.2951	6.9111	6.3776	5.0645	1.0859	2.1347	3.4126	3.8935	4.6088	2.7011	4.8938	4.0945	2.1657	3.4459	7.0164	7.9956	7.1792	4.9432		2.4649	4.2971	4.9794	5.5568	2.4716
H20	7.5531	8.4805	8.2690	7.0755	2.1296	1.0850	2.1724	3.3942	5.3047	4.6013	6.1429	5.8434	3.4175	3.9076	7.9956	9.5279	9.1973	7.1792	2.4649		2.4881	4.2971	5.9220	4.7637
H21	7.0755	8.2690	8.4805	7.5531	3.3942	2.1724	1.0850	2.1296	4.6013	5.3047	5.8434	6.1429	3.9076	3.4175	7.1792	9.1973	9.5279	7.9956	4.2971	2.4881		2.4649	4.7637	5.9220
H22	5.0645	6.3776	6.9111	6.2951	3.8935	3.4126	2.1347	1.0859	2.7011	4.6088	4.0945	4.8938	3.4459	2.1657	4.9432	7.1792	7.9956	7.0164	4.9794	4.2971	2.4649		2.4716	5.5568
H23	2.7018	4.0617	4.8558	4.6114	4.6114	4.8558	4.0617	2.7018	1.0869	3.8874	2.1470	3.4331	3.4331	2.1470	2.4716	4.7637	5.9220	5.5568	5.5568	5.9220	4.7637	2.4716		4.9743
H24	4.6114	4.8558	4.0617	2.7018	2.7018	4.0617	4.8558	4.6114	3.8874	1.0869	3.4331	2.1470	2.1470	3.4331	5.5568	5.9220	4.7637	2.4716	2.4716	4.7637	5.9220	5.5568	4.9743

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.401	C1	C2	H16	120.513
C1	C11	C9	122.250	C1	C11	C12	118.576
C2	C1	C11	121.024	C2	C1	H15	120.833
C2	C3	C4	120.401	C2	C3	H17	119.086
C3	C2	H16	119.086	C3	C4	C12	121.024
C3	C4	H18	120.833	C4	C3	H17	120.513
C4	C12	C10	122.250	C4	C12	C11	118.576
C5	C6	C7	120.401	C5	C6	H20	120.513
C5	C13	C10	122.250	C5	C13	C14	118.576
C6	C5	C13	121.024	C6	C5	H19	120.833
C6	C7	C8	120.401	C6	C7	H21	119.086
C7	C6	H20	119.086	C7	C8	C14	121.024
C7	C8	H22	120.833	C8	C7	H21	120.513
C8	C14	C9	122.250	C8	C14	C13	118.576
C9	C11	C12	119.174	C9	C14	C13	119.174
C10	C12	C11	119.174	C10	C13	C14	119.174
C11	C1	H15	118.143	C11	C9	C14	121.651
C11	C9	H23	119.174	C12	C4	H18	118.143
C12	C10	C13	121.651	C12	C10	H24	119.174
C13	C5	H19	118.143	C13	C10	H24	119.174
C14	C8	H22	118.143	C14	C9	H23	119.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: G4

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: G4

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)