CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-537.805819
Energy at 298.15K
HF Energy	-535.995746
Nuclear repulsion energy	765.587569

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 CCD/6-31G*

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

Geometric Data calculated at CCD/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.481	1.408
C2	3.657	0.717
C3	3.657	-0.717
C4	2.481	-1.408
C5	-2.481	-1.408
C6	-3.657	-0.717
C7	-3.657	0.717
C8	-2.481	1.408
C9	0.000	1.400
C10	0.000	-1.400
C11	1.221	0.717
C12	1.221	-0.717
C13	-1.221	-0.717
C14	-1.221	0.717
H15	2.477	2.498
H16	4.607	1.249
H17	4.607	-1.249
H18	2.477	-2.498
H19	-2.477	-2.498
H20	-4.607	-1.249
H21	-4.607	1.249
H22	-2.477	2.498
H23	0.000	2.491
H24	0.000	-2.491

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		1.3644	2.4284	2.8157	5.7048	6.4951	6.1766	4.9615	2.4808	3.7471	1.4372	2.4701	4.2678	3.7655	1.0898	2.1317	3.4029	3.9055	6.3111	7.5691	7.0891	5.0759	2.7071	4.6215
C2	1.3644		1.4333	2.4284	6.4951	7.4533	7.3142	6.1766	3.7205	4.2257	2.4364	2.8267	5.0840	4.8778	2.1366	1.0887	2.1832	3.4241	6.9250	8.4943	8.2808	6.3872	4.0650	4.8648
C3	2.4284	1.4333		1.3644	6.1766	7.3142	7.4533	6.4951	4.2257	3.7205	2.8267	2.4364	4.8778	5.0840	3.4241	2.1832	1.0887	2.1366	6.3872	8.2808	8.4943	6.9250	4.8648	4.0650
C4	2.8157	2.4284	1.3644		4.9615	6.1766	6.4951	5.7048	3.7471	2.4808	2.4701	1.4372	3.7655	4.2678	3.9055	3.4029	2.1317	1.0898	5.0759	7.0891	7.5691	6.3111	4.6215	2.7071
C5	5.7048	6.4951	6.1766	4.9615		1.3644	2.4284	2.8157	3.7471	2.4808	4.2678	3.7655	1.4372	2.4701	6.3111	7.5691	7.0891	5.0759	1.0898	2.1317	3.4029	3.9055	4.6215	2.7071
C6	6.4951	7.4533	7.3142	6.1766	1.3644		1.4333	2.4284	4.2257	3.7205	5.0840	4.8778	2.4364	2.8267	6.9250	8.4943	8.2808	6.3872	2.1366	1.0887	2.1832	3.4241	4.8648	4.0650
C7	6.1766	7.3142	7.4533	6.4951	2.4284	1.4333		1.3644	3.7205	4.2257	4.8778	5.0840	2.8267	2.4364	6.3872	8.2808	8.4943	6.9250	3.4241	2.1832	1.0887	2.1366	4.0650	4.8648
C8	4.9615	6.1766	6.4951	5.7048	2.8157	2.4284	1.3644		2.4808	3.7471	3.7655	4.2678	2.4701	1.4372	5.0759	7.0891	7.5691	6.3111	3.9055	3.4029	2.1317	1.0898	2.7071	4.6215
C9	2.4808	3.7205	4.2257	3.7471	3.7471	4.2257	3.7205	2.4808		2.8009	1.3992	2.4438	2.4438	1.3992	2.7089	4.6091	5.3143	4.6184	4.6184	5.3143	4.6091	2.7089	1.0910	3.8918
C10	3.7471	4.2257	3.7205	2.4808	2.4808	3.7205	4.2257	3.7471	2.8009		2.4438	1.3992	1.3992	2.4438	4.6184	5.3143	4.6091	2.7089	2.7089	4.6091	5.3143	4.6184	3.8918	1.0910
C11	1.4372	2.4364	2.8267	2.4701	4.2678	5.0840	4.8778	3.7655	1.3992	2.4438		1.4333	2.8311	2.4414	2.1794	3.4275	3.9152	3.4510	4.8993	6.1500	5.8516	4.1041	2.1540	3.4325
C12	2.4701	2.8267	2.4364	1.4372	3.7655	4.8778	5.0840	4.2678	2.4438	1.3992	1.4333		2.4414	2.8311	3.4510	3.9152	3.4275	2.1794	4.1041	5.8516	6.1500	4.8993	3.4325	2.1540
C13	4.2678	5.0840	4.8778	3.7655	1.4372	2.4364	2.8267	2.4701	2.4438	1.3992	2.8311	2.4414		1.4333	4.8993	6.1500	5.8516	4.1041	2.1794	3.4275	3.9152	3.4510	3.4325	2.1540
C14	3.7655	4.8778	5.0840	4.2678	2.4701	2.8267	2.4364	1.4372	1.3992	2.4438	2.4414	2.8311	1.4333		4.1041	5.8516	6.1500	4.8993	3.4510	3.9152	3.4275	2.1794	2.1540	3.4325
H15	1.0898	2.1366	3.4241	3.9055	6.3111	6.9250	6.3872	5.0759	2.7089	4.6184	2.1794	3.4510	4.8993	4.1041		2.4687	4.3099	4.9952	7.0349	8.0133	7.1925	4.9536	2.4768	5.5700
H16	2.1317	1.0887	2.1832	3.4029	7.5691	8.4943	8.2808	7.0891	4.6091	5.3143	3.4275	3.9152	6.1500	5.8516	2.4687		2.4986	4.3099	8.0133	9.5460	9.2132	7.1925	4.7711	5.9341
H17	3.4029	2.1832	1.0887	2.1317	7.0891	8.2808	8.4943	7.5691	5.3143	4.6091	3.9152	3.4275	5.8516	6.1500	4.3099	2.4986		2.4687	7.1925	9.2132	9.5460	8.0133	5.9341	4.7711
H18	3.9055	3.4241	2.1366	1.0898	5.0759	6.3872	6.9250	6.3111	4.6184	2.7089	3.4510	2.1794	4.1041	4.8993	4.9952	4.3099	2.4687		4.9536	7.1925	8.0133	7.0349	5.5700	2.4768
H19	6.3111	6.9250	6.3872	5.0759	1.0898	2.1366	3.4241	3.9055	4.6184	2.7089	4.8993	4.1041	2.1794	3.4510	7.0349	8.0133	7.1925	4.9536		2.4687	4.3099	4.9952	5.5700	2.4768
H20	7.5691	8.4943	8.2808	7.0891	2.1317	1.0887	2.1832	3.4029	5.3143	4.6091	6.1500	5.8516	3.4275	3.9152	8.0133	9.5460	9.2132	7.1925	2.4687		2.4986	4.3099	5.9341	4.7711
H21	7.0891	8.2808	8.4943	7.5691	3.4029	2.1832	1.0887	2.1317	4.6091	5.3143	5.8516	6.1500	3.9152	3.4275	7.1925	9.2132	9.5460	8.0133	4.3099	2.4986		2.4687	4.7711	5.9341
H22	5.0759	6.3872	6.9250	6.3111	3.9055	3.4241	2.1366	1.0898	2.7089	4.6184	4.1041	4.8993	3.4510	2.1794	4.9536	7.1925	8.0133	7.0349	4.9952	4.3099	2.4687		2.4768	5.5700
H23	2.7071	4.0650	4.8648	4.6215	4.6215	4.8648	4.0650	2.7071	1.0910	3.8918	2.1540	3.4325	3.4325	2.1540	2.4768	4.7711	5.9341	5.5700	5.5700	5.9341	4.7711	2.4768		4.9828
H24	4.6215	4.8648	4.0650	2.7071	2.7071	4.0650	4.8648	4.6215	3.8918	1.0910	3.4325	2.1540	2.1540	3.4325	5.5700	5.9341	4.7711	2.4768	2.4768	4.7711	5.9341	5.5700	4.9828

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.437	C1	C2	H16	120.271
C1	C11	C9	121.998	C1	C11	C12	118.746
C2	C1	C11	120.816	C2	C1	H15	120.647
C2	C3	C4	120.437	C2	C3	H17	119.292
C3	C2	H16	119.292	C3	C4	C12	120.816
C3	C4	H18	120.647	C4	C3	H17	120.271
C4	C12	C10	121.998	C4	C12	C11	118.746
C5	C6	C7	120.437	C5	C6	H20	120.271
C5	C13	C10	121.998	C5	C13	C14	118.746
C6	C5	C13	120.816	C6	C5	H19	120.647
C6	C7	C8	120.437	C6	C7	H21	119.292
C7	C6	H20	119.292	C7	C8	C14	120.816
C7	C8	H22	120.647	C8	C7	H21	120.271
C8	C14	C9	121.998	C8	C14	C13	118.746
C9	C11	C12	119.255	C9	C14	C13	119.255
C10	C12	C11	119.255	C10	C13	C14	119.255
C11	C1	H15	118.537	C11	C9	C14	121.489
C11	C9	H23	119.255	C12	C4	H18	118.537
C12	C10	C13	121.489	C12	C10	H24	119.255
C13	C5	H19	118.537	C13	C10	H24	119.255
C14	C8	H22	118.537	C14	C9	H23	119.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)