CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-538.576565
Energy at 298.15K
HF Energy	-536.164352
Nuclear repulsion energy	771.455652

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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.453	1.397
C2	3.632	0.706
C3	3.632	-0.706
C4	2.453	-1.397
C5	-2.453	-1.397
C6	-3.632	-0.706
C7	-3.632	0.706
C8	-2.453	1.397
C9	0.000	1.395
C10	0.000	-1.395
C11	1.214	0.716
C12	1.214	-0.716
C13	-1.214	-0.716
C14	-1.214	0.716
H15	2.451	2.476
H16	4.567	1.239
H17	4.567	-1.239
H18	2.451	-2.476
H19	-2.451	-2.476
H20	-4.567	-1.239
H21	-4.567	1.239
H22	-2.451	2.476
H23	0.000	2.476
H24	0.000	-2.476

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	2.4114	2.7941	5.6456	6.4380	6.1237	4.9057	2.4529	3.7163	1.4139	2.4494	4.2319	3.7295	1.0790	2.1203	3.3797	3.8731	6.2485	7.4989	7.0220	5.0207	2.6795	4.5841
C2	1.3663		1.4129	2.4114	6.4380	7.3998	7.2636	6.1237	3.6965	4.1959	2.4180	2.8053	5.0501	4.8457	2.1276	1.0767	2.1591	3.3946	6.8646	8.4269	8.2165	6.3345	4.0398	4.8287
C3	2.4114	1.4129		1.3663	6.1237	7.2636	7.3998	6.4380	4.1959	3.6965	2.8053	2.4180	4.8457	5.0501	3.3946	2.1591	1.0767	2.1276	6.3345	8.2165	8.4269	6.8646	4.8287	4.0398
C4	2.7941	2.4114	1.3663		4.9057	6.1237	6.4380	5.6456	3.7163	2.4529	2.4494	1.4139	3.7295	4.2319	3.8731	3.3797	2.1203	1.0790	5.0207	7.0220	7.4989	6.2485	4.5841	2.6795
C5	5.6456	6.4380	6.1237	4.9057		1.3663	2.4114	2.7941	3.7163	2.4529	4.2319	3.7295	1.4139	2.4494	6.2485	7.4989	7.0220	5.0207	1.0790	2.1203	3.3797	3.8731	4.5841	2.6795
C6	6.4380	7.3998	7.2636	6.1237	1.3663		1.4129	2.4114	4.1959	3.6965	5.0501	4.8457	2.4180	2.8053	6.8646	8.4269	8.2165	6.3345	2.1276	1.0767	2.1591	3.3946	4.8287	4.0398
C7	6.1237	7.2636	7.3998	6.4380	2.4114	1.4129		1.3663	3.6965	4.1959	4.8457	5.0501	2.8053	2.4180	6.3345	8.2165	8.4269	6.8646	3.3946	2.1591	1.0767	2.1276	4.0398	4.8287
C8	4.9057	6.1237	6.4380	5.6456	2.7941	2.4114	1.3663		2.4529	3.7163	3.7295	4.2319	2.4494	1.4139	5.0207	7.0220	7.4989	6.2485	3.8731	3.3797	2.1203	1.0790	2.6795	4.5841
C9	2.4529	3.6965	4.1959	3.7163	3.7163	4.1959	3.6965	2.4529		2.7897	1.3909	2.4349	2.4349	1.3909	2.6784	4.5700	5.2726	4.5813	4.5813	5.2726	4.5700	2.6784	1.0808	3.8705
C10	3.7163	4.1959	3.6965	2.4529	2.4529	3.6965	4.1959	3.7163	2.7897		2.4349	1.3909	1.3909	2.4349	4.5813	5.2726	4.5700	2.6784	2.6784	4.5700	5.2726	4.5813	3.8705	1.0808
C11	1.4139	2.4180	2.8053	2.4494	4.2319	5.0501	4.8457	3.7295	1.3909	2.4349		1.4317	2.8184	2.4277	2.1512	3.3941	3.8819	3.4231	4.8596	6.1029	5.8049	4.0652	2.1378	3.4146
C12	2.4494	2.8053	2.4180	1.4139	3.7295	4.8457	5.0501	4.2319	2.4349	1.3909	1.4317		2.4277	2.8184	3.4231	3.8819	3.3941	2.1512	4.0652	5.8049	6.1029	4.8596	3.4146	2.1378
C13	4.2319	5.0501	4.8457	3.7295	1.4139	2.4180	2.8053	2.4494	2.4349	1.3909	2.8184	2.4277		1.4317	4.8596	6.1029	5.8049	4.0652	2.1512	3.3941	3.8819	3.4231	3.4146	2.1378
C14	3.7295	4.8457	5.0501	4.2319	2.4494	2.8053	2.4180	1.4139	1.3909	2.4349	2.4277	2.8184	1.4317		4.0652	5.8049	6.1029	4.8596	3.4231	3.8819	3.3941	2.1512	2.1378	3.4146
H15	1.0790	2.1276	3.3946	3.8731	6.2485	6.8646	6.3345	5.0207	2.6784	4.5813	2.1512	3.4231	4.8596	4.0652		2.4515	4.2761	4.9520	6.9673	7.9407	7.1260	4.9011	2.4505	5.5249
H16	2.1203	1.0767	2.1591	3.3797	7.4989	8.4269	8.2165	7.0220	4.5700	5.2726	3.3941	3.8819	6.1029	5.8049	2.4515		2.4789	4.2761	7.9407	9.4650	9.1347	7.1260	4.7317	5.8875
H17	3.3797	2.1591	1.0767	2.1203	7.0220	8.2165	8.4269	7.4989	5.2726	4.5700	3.8819	3.3941	5.8049	6.1029	4.2761	2.4789		2.4515	7.1260	9.1347	9.4650	7.9407	5.8875	4.7317
H18	3.8731	3.3946	2.1276	1.0790	5.0207	6.3345	6.8646	6.2485	4.5813	2.6784	3.4231	2.1512	4.0652	4.8596	4.9520	4.2761	2.4515		4.9011	7.1260	7.9407	6.9673	5.5249	2.4505
H19	6.2485	6.8646	6.3345	5.0207	1.0790	2.1276	3.3946	3.8731	4.5813	2.6784	4.8596	4.0652	2.1512	3.4231	6.9673	7.9407	7.1260	4.9011		2.4515	4.2761	4.9520	5.5249	2.4505
H20	7.4989	8.4269	8.2165	7.0220	2.1203	1.0767	2.1591	3.3797	5.2726	4.5700	6.1029	5.8049	3.3941	3.8819	7.9407	9.4650	9.1347	7.1260	2.4515		2.4789	4.2761	5.8875	4.7317
H21	7.0220	8.2165	8.4269	7.4989	3.3797	2.1591	1.0767	2.1203	4.5700	5.2726	5.8049	6.1029	3.8819	3.3941	7.1260	9.1347	9.4650	7.9407	4.2761	2.4789		2.4515	4.7317	5.8875
H22	5.0207	6.3345	6.8646	6.2485	3.8731	3.3946	2.1276	1.0790	2.6784	4.5813	4.0652	4.8596	3.4231	2.1512	4.9011	7.1260	7.9407	6.9673	4.9520	4.2761	2.4515		2.4505	5.5249
H23	2.6795	4.0398	4.8287	4.5841	4.5841	4.8287	4.0398	2.6795	1.0808	3.8705	2.1378	3.4146	3.4146	2.1378	2.4505	4.7317	5.8875	5.5249	5.5249	5.8875	4.7317	2.4505		4.9513
H24	4.5841	4.8287	4.0398	2.6795	2.6795	4.0398	4.8287	4.5841	3.8705	1.0808	3.4146	2.1378	2.1378	3.4146	5.5249	5.8875	4.7317	2.4505	2.4505	4.7317	5.8875	5.5249	4.9513

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.360	C1	C2	H16	119.970
C1	C11	C9	121.977	C1	C11	C12	118.802
C2	C1	C11	120.838	C2	C1	H15	120.483
C2	C3	C4	120.360	C2	C3	H17	119.670
C3	C2	H16	119.670	C3	C4	C12	120.838
C3	C4	H18	120.483	C4	C3	H17	119.970
C4	C12	C10	121.977	C4	C12	C11	118.802
C5	C6	C7	120.360	C5	C6	H20	119.970
C5	C13	C10	121.977	C5	C13	C14	118.802
C6	C5	C13	120.838	C6	C5	H19	120.483
C6	C7	C8	120.360	C6	C7	H21	119.670
C7	C6	H20	119.670	C7	C8	C14	120.838
C7	C8	H22	120.483	C8	C7	H21	119.970
C8	C14	C9	121.977	C8	C14	C13	118.802
C9	C11	C12	119.221	C9	C14	C13	119.221
C10	C12	C11	119.221	C10	C13	C14	119.221
C11	C1	H15	118.679	C11	C9	C14	121.557
C11	C9	H23	119.221	C12	C4	H18	118.679
C12	C10	C13	121.557	C12	C10	H24	119.221
C13	C5	H19	118.679	C13	C10	H24	119.221
C14	C8	H22	118.679	C14	C9	H23	119.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)