CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-538.927699
Energy at 298.15K	-538.937681
HF Energy	-538.336497
Nuclear repulsion energy	765.610852

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3234	3070	0.00
2	A_g	3206	3043	0.00
3	A_g	3193	3031	0.00
4	A_g	1617	1535	0.00
5	A_g	1544	1466	0.00
6	A_g	1459	1385	0.00
7	A_g	1312	1245	0.00
8	A_g	1209	1148	0.00
9	A_g	1047	994	0.00
10	A_g	770	731	0.00
11	A_g	641	609	0.00
12	A_g	400	380	0.00
13	A_u	948	900	0.00
14	A_u	847	804	0.00
15	A_u	667	633	0.00
16	A_u	491	466	0.00
17	A_u	122	116	0.00
18	B_1g	934	887	0.00
19	B_1g	766	727	0.00
20	B_1g	475	451	0.00
21	B_1g	234	222	0.00
22	B_1u	3221	3057	60.29
23	B_1u	3202	3039	14.88
24	B_1u	3191	3029	15.39
25	B_1u	1694	1608	6.99
26	B_1u	1508	1431	1.93
27	B_1u	1352	1284	5.07
28	B_1u	1305	1239	8.92
29	B_1u	1188	1128	4.13
30	B_1u	919	872	1.36
31	B_1u	663	630	0.65
32	B_1u	235	223	1.18
33	B_2g	948	900	0.00
34	B_2g	856	813	0.00
35	B_2g	836	793	0.00
36	B_2g	641	608	0.00
37	B_2g	557	528	0.00
38	B_2g	268	255	0.00
39	B_2u	3234	3069	69.65
40	B_2u	3205	3042	0.21
41	B_2u	1605	1524	4.44
42	B_2u	1509	1432	2.19
43	B_2u	1449	1375	0.75
44	B_2u	1418	1346	3.97
45	B_2u	1211	1150	2.10
46	B_2u	1189	1129	1.31
47	B_2u	1043	990	3.50
48	B_2u	830	788	0.03
49	B_2u	619	588	8.17
50	B_3g	3221	3057	0.00
51	B_3g	3202	3039	0.00
52	B_3g	1699	1612	0.00
53	B_3g	1643	1560	0.00
54	B_3g	1435	1362	0.00
55	B_3g	1315	1248	0.00
56	B_3g	1232	1169	0.00
57	B_3g	1140	1082	0.00
58	B_3g	930	883	0.00
59	B_3g	534	507	0.00
60	B_3g	393	373	0.00
61	B_3u	936	889	1.72
62	B_3u	859	816	69.81
63	B_3u	738	700	63.01
64	B_3u	470	446	12.11
65	B_3u	378	359	0.06
66	B_3u	92	87	0.97

Unscaled Zero Point Vibrational Energy (zpe) 42614.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 40450.1 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 B2PLYP/6-31G*

A	B	C
0.07158	0.01506	0.01245

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.479	1.408
C2	3.658	0.714
C3	3.658	-0.714
C4	2.479	-1.408
C5	-2.479	-1.408
C6	-3.658	-0.714
C7	-3.658	0.714
C8	-2.479	1.408
C9	0.000	1.404
C10	0.000	-1.404
C11	1.223	0.720
C12	1.223	-0.720
C13	-1.223	-0.720
C14	-1.223	0.720
H15	2.471	2.494
H16	4.606	1.242
H17	4.606	-1.242
H18	2.471	-2.494
H19	-2.471	-2.494
H20	-4.606	-1.242
H21	-4.606	1.242
H22	-2.471	2.494
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		1.3687	2.4277	2.8157	5.7010	6.4934	6.1761	4.9572	2.4786	3.7486	1.4318	2.4709	4.2694	3.7647	1.0862	2.1340	3.3985	3.9018	6.3028	7.5642	7.0867	5.0676	2.7051	4.6204
C2	1.3687		1.4279	2.4277	6.4934	7.4548	7.3168	6.1761	3.7230	4.2275	2.4357	2.8265	5.0874	4.8811	2.1396	1.0851	2.1737	3.4205	6.9184	8.4929	8.2814	6.3829	4.0674	4.8640
C3	2.4277	1.4279		1.3687	6.1761	7.3168	7.4548	6.4934	4.2275	3.7230	2.8265	2.4357	4.8811	5.0874	3.4205	2.1737	1.0851	2.1396	6.3829	8.2814	8.4929	6.9184	4.8640	4.0674
C4	2.8157	2.4277	1.3687		4.9572	6.1761	6.4934	5.7010	3.7486	2.4786	2.4709	1.4318	3.7647	4.2694	3.9018	3.3985	2.1340	1.0862	5.0676	7.0867	7.5642	6.3028	4.6204	2.7051
C5	5.7010	6.4934	6.1761	4.9572		1.3687	2.4277	2.8157	3.7486	2.4786	4.2694	3.7647	1.4318	2.4709	6.3028	7.5642	7.0867	5.0676	1.0862	2.1340	3.3985	3.9018	4.6204	2.7051
C6	6.4934	7.4548	7.3168	6.1761	1.3687		1.4279	2.4277	4.2275	3.7230	5.0874	4.8811	2.4357	2.8265	6.9184	8.4929	8.2814	6.3829	2.1396	1.0851	2.1737	3.4205	4.8640	4.0674
C7	6.1761	7.3168	7.4548	6.4934	2.4277	1.4279		1.3687	3.7230	4.2275	4.8811	5.0874	2.8265	2.4357	6.3829	8.2814	8.4929	6.9184	3.4205	2.1737	1.0851	2.1396	4.0674	4.8640
C8	4.9572	6.1761	6.4934	5.7010	2.8157	2.4277	1.3687		2.4786	3.7486	3.7647	4.2694	2.4709	1.4318	5.0676	7.0867	7.5642	6.3028	3.9018	3.3985	2.1340	1.0862	2.7051	4.6204
C9	2.4786	3.7230	4.2275	3.7486	3.7486	4.2275	3.7230	2.4786		2.8088	1.4012	2.4513	2.4513	1.4012	2.7008	4.6090	5.3124	4.6157	4.6157	5.3124	4.6090	2.7008	1.0871	3.8959
C10	3.7486	4.2275	3.7230	2.4786	2.4786	3.7230	4.2275	3.7486	2.8088		2.4513	1.4012	1.4012	2.4513	4.6157	5.3124	4.6090	2.7008	2.7008	4.6090	5.3124	4.6157	3.8959	1.0871
C11	1.4318	2.4357	2.8265	2.4709	4.2694	5.0874	4.8811	3.7647	1.4012	2.4513		1.4402	2.8381	2.4455	2.1692	3.4235	3.9113	3.4481	4.8965	6.1504	5.8522	4.0979	2.1524	3.4365
C12	2.4709	2.8265	2.4357	1.4318	3.7647	4.8811	5.0874	4.2694	2.4513	1.4012	1.4402		2.4455	2.8381	3.4481	3.9113	3.4235	2.1692	4.0979	5.8522	6.1504	4.8965	3.4365	2.1524
C13	4.2694	5.0874	4.8811	3.7647	1.4318	2.4357	2.8265	2.4709	2.4513	1.4012	2.8381	2.4455		1.4402	4.8965	6.1504	5.8522	4.0979	2.1692	3.4235	3.9113	3.4481	3.4365	2.1524
C14	3.7647	4.8811	5.0874	4.2694	2.4709	2.8265	2.4357	1.4318	1.4012	2.4513	2.4455	2.8381	1.4402		4.0979	5.8522	6.1504	4.8965	3.4481	3.9113	3.4235	2.1692	2.1524	3.4365
H15	1.0862	2.1396	3.4205	3.9018	6.3028	6.9184	6.3829	5.0676	2.7008	4.6157	2.1692	3.4481	4.8965	4.0979		2.4748	4.3032	4.9880	7.0220	8.0031	7.1873	4.9426	2.4713	5.5644
H16	2.1340	1.0851	2.1737	3.3985	7.5642	8.4929	8.2814	7.0867	4.6090	5.3124	3.4235	3.9113	6.1504	5.8522	2.4748		2.4845	4.3032	8.0031	9.5415	9.2123	7.1873	4.7726	5.9294
H17	3.3985	2.1737	1.0851	2.1340	7.0867	8.2814	8.4929	7.5642	5.3124	4.6090	3.9113	3.4235	5.8522	6.1504	4.3032	2.4845		2.4748	7.1873	9.2123	9.5415	8.0031	5.9294	4.7726
H18	3.9018	3.4205	2.1396	1.0862	5.0676	6.3829	6.9184	6.3028	4.6157	2.7008	3.4481	2.1692	4.0979	4.8965	4.9880	4.3032	2.4748		4.9426	7.1873	8.0031	7.0220	5.5644	2.4713
H19	6.3028	6.9184	6.3829	5.0676	1.0862	2.1396	3.4205	3.9018	4.6157	2.7008	4.8965	4.0979	2.1692	3.4481	7.0220	8.0031	7.1873	4.9426		2.4748	4.3032	4.9880	5.5644	2.4713
H20	7.5642	8.4929	8.2814	7.0867	2.1340	1.0851	2.1737	3.3985	5.3124	4.6090	6.1504	5.8522	3.4235	3.9113	8.0031	9.5415	9.2123	7.1873	2.4748		2.4845	4.3032	5.9294	4.7726
H21	7.0867	8.2814	8.4929	7.5642	3.3985	2.1737	1.0851	2.1340	4.6090	5.3124	5.8522	6.1504	3.9113	3.4235	7.1873	9.2123	9.5415	8.0031	4.3032	2.4845		2.4748	4.7726	5.9294
H22	5.0676	6.3829	6.9184	6.3028	3.9018	3.4205	2.1396	1.0862	2.7008	4.6157	4.0979	4.8965	3.4481	2.1692	4.9426	7.1873	8.0031	7.0220	4.9880	4.3032	2.4748		2.4713	5.5644
H23	2.7051	4.0674	4.8640	4.6204	4.6204	4.8640	4.0674	2.7051	1.0871	3.8959	2.1524	3.4365	3.4365	2.1524	2.4713	4.7726	5.9294	5.5644	5.5644	5.9294	4.7726	2.4713		4.9830
H24	4.6204	4.8640	4.0674	2.7051	2.7051	4.0674	4.8640	4.6204	3.8959	1.0871	3.4365	2.1524	2.1524	3.4365	5.5644	5.9294	4.7726	2.4713	2.4713	4.7726	5.9294	5.5644	4.9830

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.461	C1	C2	H16	120.403
C1	C11	C9	122.061	C1	C11	C12	118.706
C2	C1	C11	120.834	C2	C1	H15	120.846
C2	C3	C4	120.461	C2	C3	H17	119.136
C3	C2	H16	119.136	C3	C4	C12	120.834
C3	C4	H18	120.846	C4	C3	H17	120.403
C4	C12	C10	122.061	C4	C12	C11	118.706
C5	C6	C7	120.461	C5	C6	H20	120.403
C5	C13	C10	122.061	C5	C13	C14	118.706
C6	C5	C13	120.834	C6	C5	H19	120.846
C6	C7	C8	120.461	C6	C7	H21	119.136
C7	C6	H20	119.136	C7	C8	C14	120.834
C7	C8	H22	120.846	C8	C7	H21	120.403
C8	C14	C9	122.061	C8	C14	C13	118.706
C9	C11	C12	119.234	C9	C14	C13	119.234
C10	C12	C11	119.234	C10	C13	C14	119.234
C11	C1	H15	118.320	C11	C9	C14	121.533
C11	C9	H23	119.234	C12	C4	H18	118.320
C12	C10	C13	121.533	C12	C10	H24	119.234
C13	C5	H19	118.320	C13	C10	H24	119.234
C14	C8	H22	118.320	C14	C9	H23	119.234

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.187
2	C	-0.171
3	C	-0.171
4	C	-0.187
5	C	-0.187
6	C	-0.171
7	C	-0.171
8	C	-0.187
9	C	-0.269
10	C	-0.269
11	C	0.087
12	C	0.087
13	C	0.087
14	C	0.087
15	H	0.163
16	H	0.162
17	H	0.162
18	H	0.163
19	H	0.163
20	H	0.162
21	H	0.162
22	H	0.163
23	H	0.164
24	H	0.164

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.505	0.000	0.000
y	0.000	39.008	0.000
z	0.000	0.000	21.981

<r²> (average value of r²) Å²

<r²>	800.306
(<r²>)^1/2	28.290

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)