CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2H	¹A_g
1	2	no

Conformer 1 (D2H)

Jump to S1C2

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-537.947915
Energy at 298.15K
HF Energy	-536.027202
Nuclear repulsion energy	765.820438

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31+G**

A	B	C
0.07156	0.01508	0.01246

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.473	1.408
C2	3.659	0.711
C3	3.659	-0.711
C4	2.473	-1.408
C5	-2.473	-1.408
C6	-3.659	-0.711
C7	-3.659	0.711
C8	-2.473	1.408
C9	0.000	1.406
C10	0.000	-1.406
C11	1.223	0.721
C12	1.223	-0.721
C13	-1.223	-0.721
C14	-1.223	0.721
H15	2.473	2.492
H16	4.600	1.247
H17	4.600	-1.247
H18	2.473	-2.492
H19	-2.473	-2.492
H20	-4.600	-1.247
H21	-4.600	1.247
H22	-2.473	2.492
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		1.3755	2.4279	2.8153	5.6908	6.4873	6.1711	4.9456	2.4728	3.7455	1.4258	2.4688	4.2652	3.7590	1.0841	2.1328	3.4011	3.8994	6.2982	7.5540	7.0742	5.0634	2.6999	4.6171
C2	1.3755		1.4218	2.4279	6.4873	7.4544	7.3176	6.1711	3.7241	4.2268	2.4358	2.8257	5.0876	4.8818	2.1395	1.0825	2.1718	3.4151	6.9179	8.4871	8.2756	6.3853	4.0690	4.8623
C3	2.4279	1.4218		1.3755	6.1711	7.3176	7.4544	6.4873	4.2268	3.7241	2.8257	2.4358	4.8818	5.0876	3.4151	2.1718	1.0825	2.1395	6.3853	8.2756	8.4871	6.9179	4.8623	4.0690
C4	2.8153	2.4279	1.3755		4.9456	6.1711	6.4873	5.6908	3.7455	2.4728	2.4688	1.4258	3.7590	4.2652	3.8994	3.4011	2.1328	1.0841	5.0634	7.0742	7.5540	6.2982	4.6171	2.6999
C5	5.6908	6.4873	6.1711	4.9456		1.3755	2.4279	2.8153	3.7455	2.4728	4.2652	3.7590	1.4258	2.4688	6.2982	7.5540	7.0742	5.0634	1.0841	2.1328	3.4011	3.8994	4.6171	2.6999
C6	6.4873	7.4544	7.3176	6.1711	1.3755		1.4218	2.4279	4.2268	3.7241	5.0876	4.8818	2.4358	2.8257	6.9179	8.4871	8.2756	6.3853	2.1395	1.0825	2.1718	3.4151	4.8623	4.0690
C7	6.1711	7.3176	7.4544	6.4873	2.4279	1.4218		1.3755	3.7241	4.2268	4.8818	5.0876	2.8257	2.4358	6.3853	8.2756	8.4871	6.9179	3.4151	2.1718	1.0825	2.1395	4.0690	4.8623
C8	4.9456	6.1711	6.4873	5.6908	2.8153	2.4279	1.3755		2.4728	3.7455	3.7590	4.2652	2.4688	1.4258	5.0634	7.0742	7.5540	6.2982	3.8994	3.4011	2.1328	1.0841	2.6999	4.6171
C9	2.4728	3.7241	4.2268	3.7455	3.7455	4.2268	3.7241	2.4728		2.8110	1.4014	2.4535	2.4535	1.4014	2.7012	4.6023	5.3093	4.6158	4.6158	5.3093	4.6023	2.7012	1.0859	3.8969
C10	3.7455	4.2268	3.7241	2.4728	2.4728	3.7241	4.2268	3.7455	2.8110		2.4535	1.4014	1.4014	2.4535	4.6158	5.3093	4.6023	2.7012	2.7012	4.6023	5.3093	4.6158	3.8969	1.0859
C11	1.4258	2.4358	2.8257	2.4688	4.2652	5.0876	4.8818	3.7590	1.4014	2.4535		1.4428	2.8399	2.4461	2.1672	3.4171	3.9081	3.4478	4.8976	6.1461	5.8462	4.0983	2.1514	3.4377
C12	2.4688	2.8257	2.4358	1.4258	3.7590	4.8818	5.0876	4.2652	2.4535	1.4014	1.4428		2.4461	2.8399	3.4478	3.9081	3.4171	2.1672	4.0983	5.8462	6.1461	4.8976	3.4377	2.1514
C13	4.2652	5.0876	4.8818	3.7590	1.4258	2.4358	2.8257	2.4688	2.4535	1.4014	2.8399	2.4461		1.4428	4.8976	6.1461	5.8462	4.0983	2.1672	3.4171	3.9081	3.4478	3.4377	2.1514
C14	3.7590	4.8818	5.0876	4.2652	2.4688	2.8257	2.4358	1.4258	1.4014	2.4535	2.4461	2.8399	1.4428		4.0983	5.8462	6.1461	4.8976	3.4478	3.9081	3.4171	2.1672	2.1514	3.4377
H15	1.0841	2.1395	3.4151	3.8994	6.2982	6.9179	6.3853	5.0634	2.7012	4.6158	2.1672	3.4478	4.8976	4.0983		2.4642	4.3008	4.9836	7.0215	7.9998	7.1814	4.9462	2.4731	5.5631
H16	2.1328	1.0825	2.1718	3.4011	7.5540	8.4871	8.2756	7.0742	4.6023	5.3093	3.4171	3.9081	6.1461	5.8462	2.4642		2.4931	4.3008	7.9998	9.5309	9.1990	7.1814	4.7650	5.9269
H17	3.4011	2.1718	1.0825	2.1328	7.0742	8.2756	8.4871	7.5540	5.3093	4.6023	3.9081	3.4171	5.8462	6.1461	4.3008	2.4931		2.4642	7.1814	9.1990	9.5309	7.9998	5.9269	4.7650
H18	3.8994	3.4151	2.1395	1.0841	5.0634	6.3853	6.9179	6.2982	4.6158	2.7012	3.4478	2.1672	4.0983	4.8976	4.9836	4.3008	2.4642		4.9462	7.1814	7.9998	7.0215	5.5631	2.4731
H19	6.2982	6.9179	6.3853	5.0634	1.0841	2.1395	3.4151	3.8994	4.6158	2.7012	4.8976	4.0983	2.1672	3.4478	7.0215	7.9998	7.1814	4.9462		2.4642	4.3008	4.9836	5.5631	2.4731
H20	7.5540	8.4871	8.2756	7.0742	2.1328	1.0825	2.1718	3.4011	5.3093	4.6023	6.1461	5.8462	3.4171	3.9081	7.9998	9.5309	9.1990	7.1814	2.4642		2.4931	4.3008	5.9269	4.7650
H21	7.0742	8.2756	8.4871	7.5540	3.4011	2.1718	1.0825	2.1328	4.6023	5.3093	5.8462	6.1461	3.9081	3.4171	7.1814	9.1990	9.5309	7.9998	4.3008	2.4931		2.4642	4.7650	5.9269
H22	5.0634	6.3853	6.9179	6.2982	3.8994	3.4151	2.1395	1.0841	2.7012	4.6158	4.0983	4.8976	3.4478	2.1672	4.9462	7.1814	7.9998	7.0215	4.9836	4.3008	2.4642		2.4731	5.5631
H23	2.6999	4.0690	4.8623	4.6171	4.6171	4.8623	4.0690	2.6999	1.0859	3.8969	2.1514	3.4377	3.4377	2.1514	2.4731	4.7650	5.9269	5.5631	5.5631	5.9269	4.7650	2.4731		4.9828
H24	4.6171	4.8623	4.0690	2.6999	2.6999	4.0690	4.8623	4.6171	3.8969	1.0859	3.4377	2.1514	2.1514	3.4377	5.5631	5.9269	4.7650	2.4731	2.4731	4.7650	5.9269	5.5631	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	120.433	C1	C2	H16	119.910
C1	C11	C9	122.009	C1	C11	C12	118.770
C2	C1	C11	120.797	C2	C1	H15	120.417
C2	C3	C4	120.433	C2	C3	H17	119.657
C3	C2	H16	119.657	C3	C4	C12	120.797
C3	C4	H18	120.417	C4	C3	H17	119.910
C4	C12	C10	122.009	C4	C12	C11	118.770
C5	C6	C7	120.433	C5	C6	H20	119.910
C5	C13	C10	122.009	C5	C13	C14	118.770
C6	C5	C13	120.797	C6	C5	H19	120.417
C6	C7	C8	120.433	C6	C7	H21	119.657
C7	C6	H20	119.657	C7	C8	C14	120.797
C7	C8	H22	120.417	C8	C7	H21	119.910
C8	C14	C9	122.009	C8	C14	C13	118.770
C9	C11	C12	119.221	C9	C14	C13	119.221
C10	C12	C11	119.221	C10	C13	C14	119.221
C11	C1	H15	118.786	C11	C9	C14	121.559
C11	C9	H23	119.221	C12	C4	H18	118.786
C12	C10	C13	121.559	C12	C10	H24	119.221
C13	C5	H19	118.786	C13	C10	H24	119.221
C14	C8	H22	118.786	C14	C9	H23	119.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-537.948633
Energy at 298.15K
HF Energy	-536.025092
Nuclear repulsion energy	765.881021

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31+G**

A	B	C
0.07164	0.01508	0.01246

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	1.407	2.473
C2	-0.005	0.711	3.659
C3	0.005	-0.711	3.659
C4	-0.005	-1.407	2.473
C5	-0.005	-1.407	-2.473
C6	0.005	-0.711	-3.659
C7	-0.005	0.711	-3.659
C8	0.005	1.407	-2.473
C9	0.003	1.404	0.000
C10	-0.003	-1.404	0.000
C11	-0.029	0.721	1.223
C12	0.029	-0.721	1.223
C13	0.029	-0.721	-1.223
C14	-0.029	0.721	-1.223
H15	-0.005	2.491	2.473
H16	0.011	1.246	4.600
H17	-0.011	-1.246	4.600
H18	0.005	-2.491	2.473
H19	0.005	-2.491	-2.473
H20	-0.011	-1.246	-4.600
H21	0.011	1.246	-4.600
H22	-0.005	2.491	-2.473
H23	-0.015	2.490	0.000
H24	0.015	-2.490	0.000

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		1.3756	2.4275	2.8137	5.6899	6.4874	6.1714	4.9455	2.4728	3.7437	1.4258	2.4672	4.2648	3.7596	1.0842	2.1334	3.4007	3.8978	6.2970	7.5541	7.0747	5.0630	2.6995	4.6148
C2	1.3756		1.4219	2.4275	6.4874	7.4554	7.3185	6.1714	3.7243	4.2265	2.4359	2.8255	5.0883	4.8828	2.1392	1.0826	2.1715	3.4147	6.9177	8.4881	8.2767	6.3852	4.0686	4.8614
C3	2.4275	1.4219		1.3756	6.1714	7.3185	7.4554	6.4874	4.2265	3.7243	2.8255	2.4359	4.8828	5.0883	3.4147	2.1715	1.0826	2.1392	6.3852	8.2767	8.4881	6.9177	4.8614	4.0686
C4	2.8137	2.4275	1.3756		4.9455	6.1714	6.4874	5.6899	3.7437	2.4728	2.4672	1.4258	3.7596	4.2648	3.8978	3.4007	2.1334	1.0842	5.0630	7.0747	7.5541	6.2970	4.6148	2.6995
C5	5.6899	6.4874	6.1714	4.9455		1.3756	2.4275	2.8137	3.7437	2.4728	4.2648	3.7596	1.4258	2.4672	6.2970	7.5541	7.0747	5.0630	1.0842	2.1334	3.4007	3.8978	4.6148	2.6995
C6	6.4874	7.4554	7.3185	6.1714	1.3756		1.4219	2.4275	4.2265	3.7243	5.0883	4.8828	2.4359	2.8255	6.9177	8.4881	8.2767	6.3852	2.1392	1.0826	2.1715	3.4147	4.8614	4.0686
C7	6.1714	7.3185	7.4554	6.4874	2.4275	1.4219		1.3756	3.7243	4.2265	4.8828	5.0883	2.8255	2.4359	6.3852	8.2767	8.4881	6.9177	3.4147	2.1715	1.0826	2.1392	4.0686	4.8614
C8	4.9455	6.1714	6.4874	5.6899	2.8137	2.4275	1.3756		2.4728	3.7437	3.7596	4.2648	2.4672	1.4258	5.0630	7.0747	7.5541	6.2970	3.8978	3.4007	2.1334	1.0842	2.6995	4.6148
C9	2.4728	3.7243	4.2265	3.7437	3.7437	4.2265	3.7243	2.4728		2.8080	1.4018	2.4518	2.4518	1.4018	2.7012	4.6028	5.3090	4.6137	4.6137	5.3090	4.6028	2.7012	1.0857	3.8936
C10	3.7437	4.2265	3.7243	2.4728	2.4728	3.7243	4.2265	3.7437	2.8080		2.4518	1.4018	1.4018	2.4518	4.6137	5.3090	4.6028	2.7012	2.7012	4.6028	5.3090	4.6137	3.8936	1.0857
C11	1.4258	2.4359	2.8255	2.4672	4.2648	5.0883	4.8828	3.7596	1.4018	2.4518		1.4422	2.8404	2.4469	2.1670	3.4176	3.9077	3.4461	4.8967	6.1468	5.8474	4.0985	2.1509	3.4356
C12	2.4672	2.8255	2.4359	1.4258	3.7596	4.8828	5.0883	4.2648	2.4518	1.4018	1.4422		2.4469	2.8404	3.4461	3.9077	3.4176	2.1670	4.0985	5.8474	6.1468	4.8967	3.4356	2.1509
C13	4.2648	5.0883	4.8828	3.7596	1.4258	2.4359	2.8255	2.4672	2.4518	1.4018	2.8404	2.4469		1.4422	4.8967	6.1468	5.8474	4.0985	2.1670	3.4176	3.9077	3.4461	3.4356	2.1509
C14	3.7596	4.8828	5.0883	4.2648	2.4672	2.8255	2.4359	1.4258	1.4018	2.4518	2.4469	2.8404	1.4422		4.0985	5.8474	6.1468	4.8967	3.4461	3.9077	3.4176	2.1670	2.1509	3.4356
H15	1.0842	2.1392	3.4147	3.8978	6.2970	6.9177	6.3852	5.0630	2.7012	4.6137	2.1670	3.4461	4.8967	4.0985		2.4648	4.3002	4.9820	7.0199	7.9996	7.1817	4.9456	2.4728	5.5606
H16	2.1334	1.0826	2.1715	3.4007	7.5541	8.4881	8.2767	7.0747	4.6028	5.3090	3.4176	3.9077	6.1468	5.8474	2.4648		2.4925	4.3002	7.9996	9.5319	9.2003	7.1817	4.7653	5.9259
H17	3.4007	2.1715	1.0826	2.1334	7.0747	8.2767	8.4881	7.5541	5.3090	4.6028	3.9077	3.4176	5.8474	6.1468	4.3002	2.4925		2.4648	7.1817	9.2003	9.5319	7.9996	5.9259	4.7653
H18	3.8978	3.4147	2.1392	1.0842	5.0630	6.3852	6.9177	6.2970	4.6137	2.7012	3.4461	2.1670	4.0985	4.8967	4.9820	4.3002	2.4648		4.9456	7.1817	7.9996	7.0199	5.5606	2.4728
H19	6.2970	6.9177	6.3852	5.0630	1.0842	2.1392	3.4147	3.8978	4.6137	2.7012	4.8967	4.0985	2.1670	3.4461	7.0199	7.9996	7.1817	4.9456		2.4648	4.3002	4.9820	5.5606	2.4728
H20	7.5541	8.4881	8.2767	7.0747	2.1334	1.0826	2.1715	3.4007	5.3090	4.6028	6.1468	5.8474	3.4176	3.9077	7.9996	9.5319	9.2003	7.1817	2.4648		2.4925	4.3002	5.9259	4.7653
H21	7.0747	8.2767	8.4881	7.5541	3.4007	2.1715	1.0826	2.1334	4.6028	5.3090	5.8474	6.1468	3.9077	3.4176	7.1817	9.2003	9.5319	7.9996	4.3002	2.4925		2.4648	4.7653	5.9259
H22	5.0630	6.3852	6.9177	6.2970	3.8978	3.4147	2.1392	1.0842	2.7012	4.6137	4.0985	4.8967	3.4461	2.1670	4.9456	7.1817	7.9996	7.0199	4.9820	4.3002	2.4648		2.4728	5.5606
H23	2.6995	4.0686	4.8614	4.6148	4.6148	4.8614	4.0686	2.6995	1.0857	3.8936	2.1509	3.4356	3.4356	2.1509	2.4728	4.7653	5.9259	5.5606	5.5606	5.9259	4.7653	2.4728		4.9791
H24	4.6148	4.8614	4.0686	2.6995	2.6995	4.0686	4.8614	4.6148	3.8936	1.0857	3.4356	2.1509	2.1509	3.4356	5.5606	5.9259	4.7653	2.4728	2.4728	4.7653	5.9259	5.5606	4.9791

picture of Anthracene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.388	C1	C2	H16	119.962
C1	C11	C9	121.971	C1	C11	C12	118.684
C2	C1	C11	120.804	C2	C1	H15	120.384
C2	C3	C4	120.388	C2	C3	H17	119.626
C3	C2	H16	119.626	C3	C4	C12	120.804
C3	C4	H18	120.384	C4	C3	H17	119.962
C4	C12	C10	121.971	C4	C12	C11	118.684
C5	C6	C7	120.388	C5	C6	H20	119.962
C5	C13	C10	121.971	C5	C13	C14	118.684
C6	C5	C13	120.804	C6	C5	H19	120.384
C6	C7	C8	120.388	C6	C7	H21	119.626
C7	C6	H20	119.626	C7	C8	C14	120.804
C7	C8	H22	120.384	C8	C7	H21	119.962
C8	C14	C9	121.971	C8	C14	C13	118.684
C9	C11	C12	119.093	C9	C14	C13	119.093
C10	C12	C11	119.093	C10	C13	C14	119.093
C11	C1	H15	118.762	C11	C9	C14	121.566
C11	C9	H23	119.152	C12	C4	H18	118.762
C12	C10	C13	121.566	C12	C10	H24	119.152
C13	C5	H19	118.762	C13	C10	H24	119.152
C14	C8	H22	118.762	C14	C9	H23	119.152

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (D2H)

Conformer 2 ()

	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/6-31+G**

States and conformations

Conformer 1 (D2H)

Conformer 2 ()

All results from a given calculation for C₁₄H₁₀ (Anthracene)