CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-537.989635
Energy at 298.15K
HF Energy	-536.029361
Nuclear repulsion energy	766.121677

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 MP3=FULL/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31+G**

A	B	C
0.07167	0.01507	0.01245

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.483	1.409
C2	3.661	0.718
C3	3.661	-0.718
C4	2.483	-1.409
C5	-2.483	-1.409
C6	-3.661	-0.718
C7	-3.661	0.718
C8	-2.483	1.409
C9	0.000	1.402
C10	0.000	-1.402
C11	1.221	0.717
C12	1.221	-0.717
C13	-1.221	-0.717
C14	-1.221	0.717
H15	2.477	2.490
H16	4.604	1.245
H17	4.604	-1.245
H18	2.477	-2.490
H19	-2.477	-2.490
H20	-4.604	-1.245
H21	-4.604	1.245
H22	-2.477	2.490
H23	0.000	2.484
H24	0.000	-2.484

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		1.3649	2.4309	2.8176	5.7102	6.5016	6.1826	4.9666	2.4833	3.7504	1.4392	2.4723	4.2712	3.7686	1.0816	2.1266	3.3969	3.8992	6.3092	7.5675	7.0888	5.0766	2.7062	4.6177
C2	1.3649		1.4361	2.4309	6.5016	7.4606	7.3211	6.1826	3.7238	4.2300	2.4393	2.8302	5.0884	4.8818	2.1313	1.0803	2.1779	3.4199	6.9254	8.4941	8.2809	6.3881	4.0644	4.8636
C3	2.4309	1.4361		1.3649	6.1826	7.3211	7.4606	6.5016	4.2300	3.7238	2.8302	2.4393	4.8818	5.0884	3.4199	2.1779	1.0803	2.1313	6.3881	8.2809	8.4941	6.9254	4.8636	4.0644
C4	2.8176	2.4309	1.3649		4.9666	6.1826	6.5016	5.7102	3.7504	2.4833	2.4723	1.4392	3.7686	4.2712	3.8992	3.3969	2.1266	1.0816	5.0766	7.0888	7.5675	6.3092	4.6177	2.7062
C5	5.7102	6.5016	6.1826	4.9666		1.3649	2.4309	2.8176	3.7504	2.4833	4.2712	3.7686	1.4392	2.4723	6.3092	7.5675	7.0888	5.0766	1.0816	2.1266	3.3969	3.8992	4.6177	2.7062
C6	6.5016	7.4606	7.3211	6.1826	1.3649		1.4361	2.4309	4.2300	3.7238	5.0884	4.8818	2.4393	2.8302	6.9254	8.4941	8.2809	6.3881	2.1313	1.0803	2.1779	3.4199	4.8636	4.0644
C7	6.1826	7.3211	7.4606	6.5016	2.4309	1.4361		1.3649	3.7238	4.2300	4.8818	5.0884	2.8302	2.4393	6.3881	8.2809	8.4941	6.9254	3.4199	2.1779	1.0803	2.1313	4.0644	4.8636
C8	4.9666	6.1826	6.5016	5.7102	2.8176	2.4309	1.3649		2.4833	3.7504	3.7686	4.2712	2.4723	1.4392	5.0766	7.0888	7.5675	6.3092	3.8992	3.3969	2.1266	1.0816	2.7062	4.6177
C9	2.4833	3.7238	4.2300	3.7504	3.7504	4.2300	3.7238	2.4833		2.8033	1.4000	2.4455	2.4455	1.4000	2.7055	4.6062	5.3102	4.6133	4.6133	5.3102	4.6062	2.7055	1.0827	3.8860
C10	3.7504	4.2300	3.7238	2.4833	2.4833	3.7238	4.2300	3.7504	2.8033		2.4455	1.4000	1.4000	2.4455	4.6133	5.3102	4.6062	2.7055	2.7055	4.6062	5.3102	4.6133	3.8860	1.0827
C11	1.4392	2.4393	2.8302	2.4723	4.2712	5.0884	4.8818	3.7686	1.4000	2.4455		1.4342	2.8324	2.4425	2.1728	3.4233	3.9103	3.4444	4.8952	6.1465	5.8487	4.1012	2.1482	3.4264
C12	2.4723	2.8302	2.4393	1.4392	3.7686	4.8818	5.0884	4.2712	2.4455	1.4000	1.4342		2.4425	2.8324	3.4444	3.9103	3.4233	2.1728	4.1012	5.8487	6.1465	4.8952	3.4264	2.1482
C13	4.2712	5.0884	4.8818	3.7686	1.4392	2.4393	2.8302	2.4723	2.4455	1.4000	2.8324	2.4425		1.4342	4.8952	6.1465	5.8487	4.1012	2.1728	3.4233	3.9103	3.4444	3.4264	2.1482
C14	3.7686	4.8818	5.0884	4.2712	2.4723	2.8302	2.4393	1.4392	1.4000	2.4455	2.4425	2.8324	1.4342		4.1012	5.8487	6.1465	4.8952	3.4444	3.9103	3.4233	2.1728	2.1482	3.4264
H15	1.0816	2.1313	3.4199	3.8992	6.3092	6.9254	6.3881	5.0766	2.7055	4.6133	2.1728	3.4444	4.8952	4.1012		2.4646	4.2985	4.9808	7.0247	8.0053	7.1890	4.9535	2.4768	5.5572
H16	2.1266	1.0803	2.1779	3.3969	7.5675	8.4941	8.2809	7.0888	4.6062	5.3102	3.4233	3.9103	6.1465	5.8487	2.4646		2.4902	4.2985	8.0053	9.5380	9.2072	7.1890	4.7675	5.9247
H17	3.3969	2.1779	1.0803	2.1266	7.0888	8.2809	8.4941	7.5675	5.3102	4.6062	3.9103	3.4233	5.8487	6.1465	4.2985	2.4902		2.4646	7.1890	9.2072	9.5380	8.0053	5.9247	4.7675
H18	3.8992	3.4199	2.1313	1.0816	5.0766	6.3881	6.9254	6.3092	4.6133	2.7055	3.4444	2.1728	4.1012	4.8952	4.9808	4.2985	2.4646		4.9535	7.1890	8.0053	7.0247	5.5572	2.4768
H19	6.3092	6.9254	6.3881	5.0766	1.0816	2.1313	3.4199	3.8992	4.6133	2.7055	4.8952	4.1012	2.1728	3.4444	7.0247	8.0053	7.1890	4.9535		2.4646	4.2985	4.9808	5.5572	2.4768
H20	7.5675	8.4941	8.2809	7.0888	2.1266	1.0803	2.1779	3.3969	5.3102	4.6062	6.1465	5.8487	3.4233	3.9103	8.0053	9.5380	9.2072	7.1890	2.4646		2.4902	4.2985	5.9247	4.7675
H21	7.0888	8.2809	8.4941	7.5675	3.3969	2.1779	1.0803	2.1266	4.6062	5.3102	5.8487	6.1465	3.9103	3.4233	7.1890	9.2072	9.5380	8.0053	4.2985	2.4902		2.4646	4.7675	5.9247
H22	5.0766	6.3881	6.9254	6.3092	3.8992	3.4199	2.1313	1.0816	2.7055	4.6133	4.1012	4.8952	3.4444	2.1728	4.9535	7.1890	8.0053	7.0247	4.9808	4.2985	2.4646		2.4768	5.5572
H23	2.7062	4.0644	4.8636	4.6177	4.6177	4.8636	4.0644	2.7062	1.0827	3.8860	2.1482	3.4264	3.4264	2.1482	2.4768	4.7675	5.9247	5.5572	5.5572	5.9247	4.7675	2.4768		4.9687
H24	4.6177	4.8636	4.0644	2.7062	2.7062	4.0644	4.8636	4.6177	3.8860	1.0827	3.4264	2.1482	2.1482	3.4264	5.5572	5.9247	4.7675	2.4768	2.4768	4.7675	5.9247	5.5572	4.9687

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.403	C1	C2	H16	120.397
C1	C11	C9	122.000	C1	C11	C12	118.727
C2	C1	C11	120.870	C2	C1	H15	120.750
C2	C3	C4	120.403	C2	C3	H17	119.201
C3	C2	H16	119.201	C3	C4	C12	120.870
C3	C4	H18	120.750	C4	C3	H17	120.397
C4	C12	C10	122.000	C4	C12	C11	118.727
C5	C6	C7	120.403	C5	C6	H20	120.397
C5	C13	C10	122.000	C5	C13	C14	118.727
C6	C5	C13	120.870	C6	C5	H19	120.750
C6	C7	C8	120.403	C6	C7	H21	119.201
C7	C6	H20	119.201	C7	C8	C14	120.870
C7	C8	H22	120.750	C8	C7	H21	120.397
C8	C14	C9	122.000	C8	C14	C13	118.727
C9	C11	C12	119.273	C9	C14	C13	119.273
C10	C12	C11	119.273	C10	C13	C14	119.273
C11	C1	H15	118.380	C11	C9	C14	121.455
C11	C9	H23	119.273	C12	C4	H18	118.380
C12	C10	C13	121.455	C12	C10	H24	119.273
C13	C5	H19	118.380	C13	C10	H24	119.273
C14	C8	H22	118.380	C14	C9	H23	119.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)