CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-537.825896
Energy at 298.15K
HF Energy	-535.995136
Nuclear repulsion energy	764.782936

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 QCISD/6-31G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.483	1.409
C2	3.661	0.717
C3	3.661	-0.717
C4	2.483	-1.409
C5	-2.483	-1.409
C6	-3.661	-0.717
C7	-3.661	0.717
C8	-2.483	1.409
C9	0.000	1.402
C10	0.000	-1.402
C11	1.222	0.717
C12	1.222	-0.717
C13	-1.222	-0.717
C14	-1.222	0.717
H15	2.479	2.500
H16	4.611	1.250
H17	4.611	-1.250
H18	2.479	-2.500
H19	-2.479	-2.500
H20	-4.611	-1.250
H21	-4.611	1.250
H22	-2.479	2.500
H23	0.000	2.494
H24	0.000	-2.494

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		1.3661	2.4313	2.8189	5.7108	6.5022	6.1834	4.9666	2.4833	3.7511	1.4387	2.4725	4.2723	3.7695	1.0903	2.1338	3.4062	3.9092	6.3170	7.5767	7.0963	5.0805	2.7096	4.6260
C2	1.3661		1.4349	2.4313	6.5022	7.4617	7.3224	6.1834	3.7247	4.2304	2.4392	2.8298	5.0897	4.8833	2.1389	1.0892	2.1850	3.4276	6.9318	8.5032	8.2896	6.3935	4.0693	4.8698
C3	2.4313	1.4349		1.3661	6.1834	7.3224	7.4617	6.5022	4.2304	3.7247	2.8298	2.4392	4.8833	5.0897	3.4276	2.1850	1.0892	2.1389	6.3935	8.2896	8.5032	6.9318	4.8698	4.0693
C4	2.8189	2.4313	1.3661		4.9666	6.1834	6.5022	5.7108	3.7511	2.4833	2.4725	1.4387	3.7695	4.2723	3.9092	3.4062	2.1338	1.0903	5.0805	7.0963	7.5767	6.3170	4.6260	2.7096
C5	5.7108	6.5022	6.1834	4.9666		1.3661	2.4313	2.8189	3.7511	2.4833	4.2723	3.7695	1.4387	2.4725	6.3170	7.5767	7.0963	5.0805	1.0903	2.1338	3.4062	3.9092	4.6260	2.7096
C6	6.5022	7.4617	7.3224	6.1834	1.3661		1.4349	2.4313	4.2304	3.7247	5.0897	4.8833	2.4392	2.8298	6.9318	8.5032	8.2896	6.3935	2.1389	1.0892	2.1850	3.4276	4.8698	4.0693
C7	6.1834	7.3224	7.4617	6.5022	2.4313	1.4349		1.3661	3.7247	4.2304	4.8833	5.0897	2.8298	2.4392	6.3935	8.2896	8.5032	6.9318	3.4276	2.1850	1.0892	2.1389	4.0693	4.8698
C8	4.9666	6.1834	6.5022	5.7108	2.8189	2.4313	1.3661		2.4833	3.7511	3.7695	4.2723	2.4725	1.4387	5.0805	7.0963	7.5767	6.3170	3.9092	3.4062	2.1338	1.0903	2.7096	4.6260
C9	2.4833	3.7247	4.2304	3.7511	3.7511	4.2304	3.7247	2.4833		2.8039	1.4008	2.4463	2.4463	1.4008	2.7110	4.6137	5.3195	4.6225	4.6225	5.3195	4.6137	2.7110	1.0916	3.8955
C10	3.7511	4.2304	3.7247	2.4833	2.4833	3.7247	4.2304	3.7511	2.8039		2.4463	1.4008	1.4008	2.4463	4.6225	5.3195	4.6137	2.7110	2.7110	4.6137	5.3195	4.6225	3.8955	1.0916
C11	1.4387	2.4392	2.8298	2.4725	4.2723	5.0897	4.8833	3.7695	1.4008	2.4463		1.4344	2.8340	2.4441	2.1810	3.4308	3.9188	3.4537	4.9036	6.1561	5.8576	4.1078	2.1561	3.4354
C12	2.4725	2.8298	2.4392	1.4387	3.7695	4.8833	5.0897	4.2723	2.4463	1.4008	1.4344		2.4441	2.8340	3.4537	3.9188	3.4308	2.1810	4.1078	5.8576	6.1561	4.9036	3.4354	2.1561
C13	4.2723	5.0897	4.8833	3.7695	1.4387	2.4392	2.8298	2.4725	2.4463	1.4008	2.8340	2.4441		1.4344	4.9036	6.1561	5.8576	4.1078	2.1810	3.4308	3.9188	3.4537	3.4354	2.1561
C14	3.7695	4.8833	5.0897	4.2723	2.4725	2.8298	2.4392	1.4387	1.4008	2.4463	2.4441	2.8340	1.4344		4.1078	5.8576	6.1561	4.9036	3.4537	3.9188	3.4308	2.1810	2.1561	3.4354
H15	1.0903	2.1389	3.4276	3.9092	6.3170	6.9318	6.3935	5.0805	2.7110	4.6225	2.1810	3.4537	4.9036	4.1078		2.4715	4.3139	4.9995	7.0408	8.0206	7.1993	4.9576	2.4788	5.5747
H16	2.1338	1.0892	2.1850	3.4062	7.5767	8.5032	8.2896	7.0963	4.6137	5.3195	3.4308	3.9188	6.1561	5.8576	2.4715		2.5005	4.3139	8.0206	9.5554	9.2224	7.1993	4.7759	5.9396
H17	3.4062	2.1850	1.0892	2.1338	7.0963	8.2896	8.5032	7.5767	5.3195	4.6137	3.9188	3.4308	5.8576	6.1561	4.3139	2.5005		2.4715	7.1993	9.2224	9.5554	8.0206	5.9396	4.7759
H18	3.9092	3.4276	2.1389	1.0903	5.0805	6.3935	6.9318	6.3170	4.6225	2.7110	3.4537	2.1810	4.1078	4.9036	4.9995	4.3139	2.4715		4.9576	7.1993	8.0206	7.0408	5.5747	2.4788
H19	6.3170	6.9318	6.3935	5.0805	1.0903	2.1389	3.4276	3.9092	4.6225	2.7110	4.9036	4.1078	2.1810	3.4537	7.0408	8.0206	7.1993	4.9576		2.4715	4.3139	4.9995	5.5747	2.4788
H20	7.5767	8.5032	8.2896	7.0963	2.1338	1.0892	2.1850	3.4062	5.3195	4.6137	6.1561	5.8576	3.4308	3.9188	8.0206	9.5554	9.2224	7.1993	2.4715		2.5005	4.3139	5.9396	4.7759
H21	7.0963	8.2896	8.5032	7.5767	3.4062	2.1850	1.0892	2.1338	4.6137	5.3195	5.8576	6.1561	3.9188	3.4308	7.1993	9.2224	9.5554	8.0206	4.3139	2.5005		2.4715	4.7759	5.9396
H22	5.0805	6.3935	6.9318	6.3170	3.9092	3.4276	2.1389	1.0903	2.7110	4.6225	4.1078	4.9036	3.4537	2.1810	4.9576	7.1993	8.0206	7.0408	4.9995	4.3139	2.4715		2.4788	5.5747
H23	2.7096	4.0693	4.8698	4.6260	4.6260	4.8698	4.0693	2.7096	1.0916	3.8955	2.1561	3.4354	3.4354	2.1561	2.4788	4.7759	5.9396	5.5747	5.5747	5.9396	4.7759	2.4788		4.9870
H24	4.6260	4.8698	4.0693	2.7096	2.7096	4.0693	4.8698	4.6260	3.8955	1.0916	3.4354	2.1561	2.1561	3.4354	5.5747	5.9396	4.7759	2.4788	2.4788	4.7759	5.9396	5.5747	4.9870

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	120.281
C1	C11	C9	121.978	C1	C11	C12	118.760
C2	C1	C11	120.807	C2	C1	H15	120.669
C2	C3	C4	120.433	C2	C3	H17	119.286
C3	C2	H16	119.286	C3	C4	C12	120.807
C3	C4	H18	120.669	C4	C3	H17	120.281
C4	C12	C10	121.978	C4	C12	C11	118.760
C5	C6	C7	120.433	C5	C6	H20	120.281
C5	C13	C10	121.978	C5	C13	C14	118.760
C6	C5	C13	120.807	C6	C5	H19	120.669
C6	C7	C8	120.433	C6	C7	H21	119.286
C7	C6	H20	119.286	C7	C8	C14	120.807
C7	C8	H22	120.669	C8	C7	H21	120.281
C8	C14	C9	121.978	C8	C14	C13	118.760
C9	C11	C12	119.262	C9	C14	C13	119.262
C10	C12	C11	119.262	C10	C13	C14	119.262
C11	C1	H15	118.524	C11	C9	C14	121.476
C11	C9	H23	119.262	C12	C4	H18	118.524
C12	C10	C13	121.476	C12	C10	H24	119.262
C13	C5	H19	118.524	C13	C10	H24	119.262
C14	C8	H22	118.524	C14	C9	H23	119.262

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)