CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-537.876681
Energy at 298.15K	-537.886041
HF Energy	-535.996545
Nuclear repulsion energy	766.559087

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3256	3055	0.00
2	A_g	3227	3028	0.00
3	A_g	3218	3019	0.00
4	A_g	1670	1567	0.00
5	A_g	1564	1468	0.00
6	A_g	1504	1411	0.00
7	A_g	1324	1243	0.00
8	A_g	1230	1154	0.00
9	A_g	1055	990	0.00
10	A_g	788	740	0.00
11	A_g	647	607	0.00
12	A_g	405	380	0.00
13	A_u	907	851	0.00
14	A_u	824	774	0.00
15	A_u	487	457	0.00
16	A_u	468	439	0.00
17	A_u	122	114	0.00
18	B_1g	918	861	0.00
19	B_1g	755	709	0.00
20	B_1g	465	436	0.00
21	B_1g	230	216	0.00
22	B_1u	3243	3042	53.57
23	B_1u	3223	3024	12.03
24	B_1u	3216	3018	11.32
25	B_1u	1744	1636	6.20
26	B_1u	1531	1437	1.93
27	B_1u	1377	1292	7.92
28	B_1u	1319	1238	6.92
29	B_1u	1209	1134	3.81
30	B_1u	927	870	0.73
31	B_1u	669	628	0.41
32	B_1u	238	223	0.91
33	B_2g	904	848	0.00
34	B_2g	825	774	0.00
35	B_2g	818	767	0.00
36	B_2g	507	476	0.00
37	B_2g	266	249	0.00
38	B_2g	206	193	0.00
39	B_2u	3255	3054	57.13
40	B_2u	3226	3027	0.26
41	B_2u	1645	1543	4.26
42	B_2u	1530	1435	2.25
43	B_2u	1489	1397	0.26
44	B_2u	1387	1301	4.78
45	B_2u	1229	1154	1.27
46	B_2u	1167	1095	3.73
47	B_2u	1047	983	2.77
48	B_2u	839	787	0.20
49	B_2u	623	585	9.26
50	B_3g	3242	3042	0.00
51	B_3g	3223	3024	0.00
52	B_3g	1751	1643	0.00
53	B_3g	1690	1586	0.00
54	B_3g	1450	1361	0.00
55	B_3g	1336	1254	0.00
56	B_3g	1246	1169	0.00
57	B_3g	1157	1085	0.00
58	B_3g	938	880	0.00
59	B_3g	540	507	0.00
60	B_3g	400	375	0.00
61	B_3u	919	862	0.04
62	B_3u	828	777	87.76
63	B_3u	732	687	73.00
64	B_3u	457	428	12.20
65	B_3u	370	347	0.18
66	B_3u	91	86	1.13

Unscaled Zero Point Vibrational Energy (zpe) 42544.5 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 39919.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

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

A	B	C
0.07175	0.01510	0.01248

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

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

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.481	1.407
C2	3.656	0.717
C3	3.656	-0.717
C4	2.481	-1.407
C5	-2.481	-1.407
C6	-3.656	-0.717
C7	-3.656	0.717
C8	-2.481	1.407
C9	0.000	1.400
C10	0.000	-1.400
C11	1.220	0.716
C12	1.220	-0.716
C13	-1.220	-0.716
C14	-1.220	0.716
H15	2.474	2.495
H16	4.605	1.247
H17	4.605	-1.247
H18	2.474	-2.495
H19	-2.474	-2.495
H20	-4.605	-1.247
H21	-4.605	1.247
H22	-2.474	2.495
H23	0.000	2.489
H24	0.000	-2.489

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		1.3628	2.4281	2.8148	5.7040	6.4937	6.1749	4.9611	2.4806	3.7465	1.4378	2.4698	4.2664	3.7643	1.0879	2.1302	3.3996	3.9028	6.3068	7.5661	7.0871	5.0722	2.7062	4.6192
C2	1.3628		1.4348	2.4281	6.4937	7.4508	7.3114	6.1749	3.7189	4.2247	2.4359	2.8265	5.0819	4.8754	2.1350	1.0867	2.1815	3.4233	6.9203	8.4907	8.2773	6.3820	4.0624	4.8627
C3	2.4281	1.4348		1.3628	6.1749	7.3114	7.4508	6.4937	4.2247	3.7189	2.8265	2.4359	4.8754	5.0819	3.4233	2.1815	1.0867	2.1350	6.3820	8.2773	8.4907	6.9203	4.8627	4.0624
C4	2.8148	2.4281	1.3628		4.9611	6.1749	6.4937	5.7040	3.7465	2.4806	2.4698	1.4378	3.7643	4.2664	3.9028	3.3996	2.1302	1.0879	5.0722	7.0871	7.5661	6.3068	4.6192	2.7062
C5	5.7040	6.4937	6.1749	4.9611		1.3628	2.4281	2.8148	3.7465	2.4806	4.2664	3.7643	1.4378	2.4698	6.3068	7.5661	7.0871	5.0722	1.0879	2.1302	3.3996	3.9028	4.6192	2.7062
C6	6.4937	7.4508	7.3114	6.1749	1.3628		1.4348	2.4281	4.2247	3.7189	5.0819	4.8754	2.4359	2.8265	6.9203	8.4907	8.2773	6.3820	2.1350	1.0867	2.1815	3.4233	4.8627	4.0624
C7	6.1749	7.3114	7.4508	6.4937	2.4281	1.4348		1.3628	3.7189	4.2247	4.8754	5.0819	2.8265	2.4359	6.3820	8.2773	8.4907	6.9203	3.4233	2.1815	1.0867	2.1350	4.0624	4.8627
C8	4.9611	6.1749	6.4937	5.7040	2.8148	2.4281	1.3628		2.4806	3.7465	3.7643	4.2664	2.4698	1.4378	5.0722	7.0871	7.5661	6.3068	3.9028	3.3996	2.1302	1.0879	2.7062	4.6192
C9	2.4806	3.7189	4.2247	3.7465	3.7465	4.2247	3.7189	2.4806		2.8004	1.3984	2.4428	2.4428	1.3984	2.7052	4.6072	5.3113	4.6146	4.6146	5.3113	4.6072	2.7052	1.0890	3.8894
C10	3.7465	4.2247	3.7189	2.4806	2.4806	3.7189	4.2247	3.7465	2.8004		2.4428	1.3984	1.3984	2.4428	4.6146	5.3113	4.6072	2.7052	2.7052	4.6072	5.3113	4.6146	3.8894	1.0890
C11	1.4378	2.4359	2.8265	2.4698	4.2664	5.0819	4.8754	3.7643	1.3984	2.4428		1.4326	2.8291	2.4395	2.1765	3.4263	3.9131	3.4477	4.8945	6.1464	5.8486	4.0995	2.1519	3.4297
C12	2.4698	2.8265	2.4359	1.4378	3.7643	4.8754	5.0819	4.2664	2.4428	1.3984	1.4326		2.4395	2.8291	3.4477	3.9131	3.4263	2.1765	4.0995	5.8486	6.1464	4.8945	3.4297	2.1519
C13	4.2664	5.0819	4.8754	3.7643	1.4378	2.4359	2.8265	2.4698	2.4428	1.3984	2.8291	2.4395		1.4326	4.8945	6.1464	5.8486	4.0995	2.1765	3.4263	3.9131	3.4477	3.4297	2.1519
C14	3.7643	4.8754	5.0819	4.2664	2.4698	2.8265	2.4359	1.4378	1.3984	2.4428	2.4395	2.8291	1.4326		4.0995	5.8486	6.1464	4.8945	3.4477	3.9131	3.4263	2.1765	2.1519	3.4297
H15	1.0879	2.1350	3.4233	3.9028	6.3068	6.9203	6.3820	5.0722	2.7052	4.6146	2.1765	3.4477	4.8945	4.0995		2.4698	4.3065	4.9907	7.0272	8.0067	7.1876	4.9472	2.4736	5.5646
H16	2.1302	1.0867	2.1815	3.3996	7.5661	8.4907	8.2773	7.0871	4.6072	5.3113	3.4263	3.9131	6.1464	5.8486	2.4698		2.4938	4.3065	8.0067	9.5411	9.2094	7.1876	4.7693	5.9297
H17	3.3996	2.1815	1.0867	2.1302	7.0871	8.2773	8.4907	7.5661	5.3113	4.6072	3.9131	3.4263	5.8486	6.1464	4.3065	2.4938		2.4698	7.1876	9.2094	9.5411	8.0067	5.9297	4.7693
H18	3.9028	3.4233	2.1350	1.0879	5.0722	6.3820	6.9203	6.3068	4.6146	2.7052	3.4477	2.1765	4.0995	4.8945	4.9907	4.3065	2.4698		4.9472	7.1876	8.0067	7.0272	5.5646	2.4736
H19	6.3068	6.9203	6.3820	5.0722	1.0879	2.1350	3.4233	3.9028	4.6146	2.7052	4.8945	4.0995	2.1765	3.4477	7.0272	8.0067	7.1876	4.9472		2.4698	4.3065	4.9907	5.5646	2.4736
H20	7.5661	8.4907	8.2773	7.0871	2.1302	1.0867	2.1815	3.3996	5.3113	4.6072	6.1464	5.8486	3.4263	3.9131	8.0067	9.5411	9.2094	7.1876	2.4698		2.4938	4.3065	5.9297	4.7693
H21	7.0871	8.2773	8.4907	7.5661	3.3996	2.1815	1.0867	2.1302	4.6072	5.3113	5.8486	6.1464	3.9131	3.4263	7.1876	9.2094	9.5411	8.0067	4.3065	2.4938		2.4698	4.7693	5.9297
H22	5.0722	6.3820	6.9203	6.3068	3.9028	3.4233	2.1350	1.0879	2.7052	4.6146	4.0995	4.8945	3.4477	2.1765	4.9472	7.1876	8.0067	7.0272	4.9907	4.3065	2.4698		2.4736	5.5646
H23	2.7062	4.0624	4.8627	4.6192	4.6192	4.8627	4.0624	2.7062	1.0890	3.8894	2.1519	3.4297	3.4297	2.1519	2.4736	4.7693	5.9297	5.5646	5.5646	5.9297	4.7693	2.4736		4.9784
H24	4.6192	4.8627	4.0624	2.7062	2.7062	4.0624	4.8627	4.6192	3.8894	1.0890	3.4297	2.1519	2.1519	3.4297	5.5646	5.9297	4.7693	2.4736	2.4736	4.7693	5.9297	5.5646	4.9784

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.421	C1	C2	H16	120.418
C1	C11	C9	121.992	C1	C11	C12	118.730
C2	C1	C11	120.849	C2	C1	H15	120.786
C2	C3	C4	120.421	C2	C3	H17	119.160
C3	C2	H16	119.160	C3	C4	C12	120.849
C3	C4	H18	120.786	C4	C3	H17	120.418
C4	C12	C10	121.992	C4	C12	C11	118.730
C5	C6	C7	120.421	C5	C6	H20	120.418
C5	C13	C10	121.992	C5	C13	C14	118.730
C6	C5	C13	120.849	C6	C5	H19	120.786
C6	C7	C8	120.421	C6	C7	H21	119.160
C7	C6	H20	119.160	C7	C8	C14	120.849
C7	C8	H22	120.786	C8	C7	H21	120.418
C8	C14	C9	121.992	C8	C14	C13	118.730
C9	C11	C12	119.279	C9	C14	C13	119.279
C10	C12	C11	119.279	C10	C13	C14	119.279
C11	C1	H15	118.365	C11	C9	C14	121.442
C11	C9	H23	119.279	C12	C4	H18	118.365
C12	C10	C13	121.442	C12	C10	H24	119.279
C13	C5	H19	118.365	C13	C10	H24	119.279
C14	C8	H22	118.365	C14	C9	H23	119.279

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

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

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)