CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-537.269336
Energy at 298.15K
HF Energy	-535.998521
Nuclear repulsion energy	771.440171

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 CID/6-31G*

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

Geometric Data calculated at CID/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.465	1.398
C2	3.628	0.713
C3	3.628	-0.713
C4	2.465	-1.398
C5	-2.465	-1.398
C6	-3.628	-0.713
C7	-3.628	0.713
C8	-2.465	1.398
C9	0.000	1.390
C10	0.000	-1.390
C11	1.211	0.712
C12	1.211	-0.712
C13	-1.211	-0.712
C14	-1.211	0.712
H15	2.462	2.476
H16	4.568	1.240
H17	4.568	-1.240
H18	2.462	-2.476
H19	-2.462	-2.476
H20	-4.568	-1.240
H21	-4.568	1.240
H22	-2.462	2.476
H23	0.000	2.469
H24	0.000	-2.469

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		1.3502	2.4106	2.7960	5.6669	6.4481	6.1311	4.9291	2.4646	3.7212	1.4292	2.4543	4.2379	3.7389	1.0784	2.1097	3.3739	3.8744	6.2673	7.5112	7.0346	5.0430	2.6874	4.5859
C2	1.3502		1.4263	2.4106	6.4481	7.3952	7.2563	6.1311	3.6908	4.1937	2.4173	2.8061	5.0445	4.8390	2.1141	1.0775	2.1673	3.3961	6.8746	8.4259	8.2134	6.3401	4.0309	4.8262
C3	2.4106	1.4263		1.3502	6.1311	7.2563	7.3952	6.4481	4.1937	3.6908	2.8061	2.4173	4.8390	5.0445	3.3961	2.1673	1.0775	2.1141	6.3401	8.2134	8.4259	6.8746	4.8262	4.0309
C4	2.7960	2.4106	1.3502		4.9291	6.1311	6.4481	5.6669	3.7212	2.4646	2.4543	1.4292	3.7389	4.2379	3.8744	3.3739	2.1097	1.0784	5.0430	7.0346	7.5112	6.2673	4.5859	2.6874
C5	5.6669	6.4481	6.1311	4.9291		1.3502	2.4106	2.7960	3.7212	2.4646	4.2379	3.7389	1.4292	2.4543	6.2673	7.5112	7.0346	5.0430	1.0784	2.1097	3.3739	3.8744	4.5859	2.6874
C6	6.4481	7.3952	7.2563	6.1311	1.3502		1.4263	2.4106	4.1937	3.6908	5.0445	4.8390	2.4173	2.8061	6.8746	8.4259	8.2134	6.3401	2.1141	1.0775	2.1673	3.3961	4.8262	4.0309
C7	6.1311	7.2563	7.3952	6.4481	2.4106	1.4263		1.3502	3.6908	4.1937	4.8390	5.0445	2.8061	2.4173	6.3401	8.2134	8.4259	6.8746	3.3961	2.1673	1.0775	2.1141	4.0309	4.8262
C8	4.9291	6.1311	6.4481	5.6669	2.7960	2.4106	1.3502		2.4646	3.7212	3.7389	4.2379	2.4543	1.4292	5.0430	7.0346	7.5112	6.2673	3.8744	3.3739	2.1097	1.0784	2.6874	4.5859
C9	2.4646	3.6908	4.1937	3.7212	3.7212	4.1937	3.6908	2.4646		2.7802	1.3878	2.4258	2.4258	1.3878	2.6908	4.5708	5.2711	4.5837	4.5837	5.2711	4.5708	2.6908	1.0793	3.8595
C10	3.7212	4.1937	3.6908	2.4646	2.4646	3.6908	4.1937	3.7212	2.7802		2.4258	1.3878	1.3878	2.4258	4.5837	5.2711	4.5708	2.6908	2.6908	4.5708	5.2711	4.5837	3.8595	1.0793
C11	1.4292	2.4173	2.8061	2.4543	4.2379	5.0445	4.8390	3.7389	1.3878	2.4258		1.4239	2.8092	2.4217	2.1629	3.3987	3.8835	3.4249	4.8635	6.0997	5.8032	4.0745	2.1342	3.4040
C12	2.4543	2.8061	2.4173	1.4292	3.7389	4.8390	5.0445	4.2379	2.4258	1.3878	1.4239		2.4217	2.8092	3.4249	3.8835	3.3987	2.1629	4.0745	5.8032	6.0997	4.8635	3.4040	2.1342
C13	4.2379	5.0445	4.8390	3.7389	1.4292	2.4173	2.8061	2.4543	2.4258	1.3878	2.8092	2.4217		1.4239	4.8635	6.0997	5.8032	4.0745	2.1629	3.3987	3.8835	3.4249	3.4040	2.1342
C14	3.7389	4.8390	5.0445	4.2379	2.4543	2.8061	2.4173	1.4292	1.3878	2.4258	2.4217	2.8092	1.4239		4.0745	5.8032	6.0997	4.8635	3.4249	3.8835	3.3987	2.1629	2.1342	3.4040
H15	1.0784	2.1141	3.3961	3.8744	6.2673	6.8746	6.3401	5.0430	2.6908	4.5837	2.1629	3.4249	4.8635	4.0745		2.4427	4.2716	4.9528	6.9837	7.9518	7.1380	4.9236	2.4618	5.5246
H16	2.1097	1.0775	2.1673	3.3739	7.5112	8.4259	8.2134	7.0346	4.5708	5.2711	3.3987	3.8835	6.0997	5.8032	2.4427		2.4793	4.2716	7.9518	9.4670	9.1366	7.1380	4.7309	5.8844
H17	3.3739	2.1673	1.0775	2.1097	7.0346	8.2134	8.4259	7.5112	5.2711	4.5708	3.8835	3.3987	5.8032	6.0997	4.2716	2.4793		2.4427	7.1380	9.1366	9.4670	7.9518	5.8844	4.7309
H18	3.8744	3.3961	2.1141	1.0784	5.0430	6.3401	6.8746	6.2673	4.5837	2.6908	3.4249	2.1629	4.0745	4.8635	4.9528	4.2716	2.4427		4.9236	7.1380	7.9518	6.9837	5.5246	2.4618
H19	6.2673	6.8746	6.3401	5.0430	1.0784	2.1141	3.3961	3.8744	4.5837	2.6908	4.8635	4.0745	2.1629	3.4249	6.9837	7.9518	7.1380	4.9236		2.4427	4.2716	4.9528	5.5246	2.4618
H20	7.5112	8.4259	8.2134	7.0346	2.1097	1.0775	2.1673	3.3739	5.2711	4.5708	6.0997	5.8032	3.3987	3.8835	7.9518	9.4670	9.1366	7.1380	2.4427		2.4793	4.2716	5.8844	4.7309
H21	7.0346	8.2134	8.4259	7.5112	3.3739	2.1673	1.0775	2.1097	4.5708	5.2711	5.8032	6.0997	3.8835	3.3987	7.1380	9.1366	9.4670	7.9518	4.2716	2.4793		2.4427	4.7309	5.8844
H22	5.0430	6.3401	6.8746	6.2673	3.8744	3.3961	2.1141	1.0784	2.6908	4.5837	4.0745	4.8635	3.4249	2.1629	4.9236	7.1380	7.9518	6.9837	4.9528	4.2716	2.4427		2.4618	5.5246
H23	2.6874	4.0309	4.8262	4.5859	4.5859	4.8262	4.0309	2.6874	1.0793	3.8595	2.1342	3.4040	3.4040	2.1342	2.4618	4.7309	5.8844	5.5246	5.5246	5.8844	4.7309	2.4618		4.9388
H24	4.5859	4.8262	4.0309	2.6874	2.6874	4.0309	4.8262	4.5859	3.8595	1.0793	3.4040	2.1342	2.1342	3.4040	5.5246	5.8844	4.7309	2.4618	2.4618	4.7309	5.8844	5.5246	4.9388

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.479	C1	C2	H16	120.270
C1	C11	C9	122.059	C1	C11	C12	118.688
C2	C1	C11	120.833	C2	C1	H15	120.625
C2	C3	C4	120.479	C2	C3	H17	119.251
C3	C2	H16	119.251	C3	C4	C12	120.833
C3	C4	H18	120.625	C4	C3	H17	120.270
C4	C12	C10	122.059	C4	C12	C11	118.688
C5	C6	C7	120.479	C5	C6	H20	120.270
C5	C13	C10	122.059	C5	C13	C14	118.688
C6	C5	C13	120.833	C6	C5	H19	120.625
C6	C7	C8	120.479	C6	C7	H21	119.251
C7	C6	H20	119.251	C7	C8	C14	120.833
C7	C8	H22	120.625	C8	C7	H21	120.270
C8	C14	C9	122.059	C8	C14	C13	118.688
C9	C11	C12	119.253	C9	C14	C13	119.253
C10	C12	C11	119.253	C10	C13	C14	119.253
C11	C1	H15	118.542	C11	C9	C14	121.495
C11	C9	H23	119.253	C12	C4	H18	118.542
C12	C10	C13	121.495	C12	C10	H24	119.253
C13	C5	H19	118.542	C13	C10	H24	119.253
C14	C8	H22	118.542	C14	C9	H23	119.253

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

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

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)