CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-538.849862
Energy at 298.15K	-538.859744
HF Energy	-538.849862
Nuclear repulsion energy	762.023330

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3097	0.00
2	A_g	3113	3071	0.00
3	A_g	3104	3061	0.00
4	A_g	1564	1542	0.00
5	A_g	1488	1468	0.00
6	A_g	1419	1400	0.00
7	A_g	1275	1258	0.00
8	A_g	1156	1140	0.00
9	A_g	1019	1005	0.00
10	A_g	748	738	0.00
11	A_g	619	611	0.00
12	A_g	390	384	0.00
13	A_u	949	936	0.00
14	A_u	838	827	0.00
15	A_u	732	722	0.00
16	A_u	489	482	0.00
17	A_u	119	118	0.00
18	B_1g	918	906	0.00
19	B_1g	746	736	0.00
20	B_1g	470	463	0.00
21	B_1g	230	227	0.00
22	B_1u	3128	3085	54.74
23	B_1u	3109	3066	11.34
24	B_1u	3102	3059	16.61
25	B_1u	1637	1615	5.26
26	B_1u	1454	1434	1.49
27	B_1u	1307	1289	6.18
28	B_1u	1253	1236	7.23
29	B_1u	1141	1126	6.00
30	B_1u	886	874	1.18
31	B_1u	643	634	0.40
32	B_1u	228	225	1.13
33	B_2g	950	937	0.00
34	B_2g	877	865	0.00
35	B_2g	818	807	0.00
36	B_2g	753	743	0.00
37	B_2g	573	565	0.00
38	B_2g	263	260	0.00
39	B_2u	3140	3097	58.24
40	B_2u	3113	3070	0.14
41	B_2u	1552	1531	4.33
42	B_2u	1449	1429	1.90
43	B_2u	1403	1384	1.77
44	B_2u	1389	1370	2.63
45	B_2u	1169	1153	3.40
46	B_2u	1146	1130	0.35
47	B_2u	1016	1002	5.24
48	B_2u	809	798	0.00
49	B_2u	599	591	7.68
50	B_3g	3127	3085	0.00
51	B_3g	3109	3066	0.00
52	B_3g	1634	1612	0.00
53	B_3g	1591	1569	0.00
54	B_3g	1374	1356	0.00
55	B_3g	1258	1241	0.00
56	B_3g	1180	1163	0.00
57	B_3g	1103	1088	0.00
58	B_3g	898	885	0.00
59	B_3g	516	509	0.00
60	B_3g	380	375	0.00
61	B_3u	923	910	5.98
62	B_3u	855	843	53.71
63	B_3u	716	706	58.39
64	B_3u	465	459	13.62
65	B_3u	374	369	0.05
66	B_3u	90	89	0.92

Unscaled Zero Point Vibrational Energy (zpe) 41511.3 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 40942.6 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 PBEPBE/6-31G**

A	B	C
0.07091	0.01493	0.01233

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.487	1.413
C2	3.676	0.714
C3	3.676	-0.714
C4	2.487	-1.413
C5	-2.487	-1.413
C6	-3.676	-0.714
C7	-3.676	0.714
C8	-2.487	1.413
C9	0.000	1.410
C10	0.000	-1.410
C11	1.230	0.727
C12	1.230	-0.727
C13	-1.230	-0.727
C14	-1.230	0.727
H15	2.483	2.508
H16	4.628	1.252
H17	4.628	-1.252
H18	2.483	-2.508
H19	-2.483	-2.508
H20	-4.628	-1.252
H21	-4.628	1.252
H22	-2.483	2.508
H23	0.000	2.507
H24	0.000	-2.507

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		1.3791	2.4369	2.8255	5.7199	6.5192	6.2019	4.9733	2.4866	3.7622	1.4322	2.4813	4.2879	3.7790	1.0952	2.1478	3.4191	3.9206	6.3303	7.5978	7.1169	5.0892	2.7166	4.6417
C2	1.3791		1.4285	2.4369	6.5192	7.4891	7.3516	6.2019	3.7412	4.2457	2.4463	2.8390	5.1125	4.9053	2.1538	1.0941	2.1852	3.4357	6.9511	8.5339	8.3216	6.4150	4.0895	4.8873
C3	2.4369	1.4285		1.3791	6.2019	7.3516	7.4891	6.5192	4.2457	3.7412	2.8390	2.4463	4.9053	5.1125	3.4357	2.1852	1.0941	2.1538	6.4150	8.3216	8.5339	6.9511	4.8873	4.0895
C4	2.8255	2.4369	1.3791		4.9733	6.2019	6.5192	5.7199	3.7622	2.4866	2.4813	1.4322	3.7790	4.2879	3.9206	3.4191	2.1478	1.0952	5.0892	7.1169	7.5978	6.3303	4.6417	2.7166
C5	5.7199	6.5192	6.2019	4.9733		1.3791	2.4369	2.8255	3.7622	2.4866	4.2879	3.7790	1.4322	2.4813	6.3303	7.5978	7.1169	5.0892	1.0952	2.1478	3.4191	3.9206	4.6417	2.7166
C6	6.5192	7.4891	7.3516	6.2019	1.3791		1.4285	2.4369	4.2457	3.7412	5.1125	4.9053	2.4463	2.8390	6.9511	8.5339	8.3216	6.4150	2.1538	1.0941	2.1852	3.4357	4.8873	4.0895
C7	6.2019	7.3516	7.4891	6.5192	2.4369	1.4285		1.3791	3.7412	4.2457	4.9053	5.1125	2.8390	2.4463	6.4150	8.3216	8.5339	6.9511	3.4357	2.1852	1.0941	2.1538	4.0895	4.8873
C8	4.9733	6.2019	6.5192	5.7199	2.8255	2.4369	1.3791		2.4866	3.7622	3.7790	4.2879	2.4813	1.4322	5.0892	7.1169	7.5978	6.3303	3.9206	3.4191	2.1478	1.0952	2.7166	4.6417
C9	2.4866	3.7412	4.2457	3.7622	3.7622	4.2457	3.7412	2.4866		2.8210	1.4070	2.4655	2.4655	1.4070	2.7150	4.6311	5.3398	4.6391	4.6391	5.3398	4.6311	2.7150	1.0962	3.9172
C10	3.7622	4.2457	3.7412	2.4866	2.4866	3.7412	4.2457	3.7622	2.8210		2.4655	1.4070	1.4070	2.4655	4.6391	5.3398	4.6311	2.7150	2.7150	4.6311	5.3398	4.6391	3.9172	1.0962
C11	1.4322	2.4463	2.8390	2.4813	4.2879	5.1125	4.9053	3.7790	1.4070	2.4655		1.4531	2.8563	2.4590	2.1784	3.4393	3.9330	3.4690	4.9241	6.1832	5.8815	4.1181	2.1635	3.4591
C12	2.4813	2.8390	2.4463	1.4322	3.7790	4.9053	5.1125	4.2879	2.4655	1.4070	1.4531		2.4590	2.8563	3.4690	3.9330	3.4393	2.1784	4.1181	5.8815	6.1832	4.9241	3.4591	2.1635
C13	4.2879	5.1125	4.9053	3.7790	1.4322	2.4463	2.8390	2.4813	2.4655	1.4070	2.8563	2.4590		1.4531	4.9241	6.1832	5.8815	4.1181	2.1784	3.4393	3.9330	3.4690	3.4591	2.1635
C14	3.7790	4.9053	5.1125	4.2879	2.4813	2.8390	2.4463	1.4322	1.4070	2.4655	2.4590	2.8563	1.4531		4.1181	5.8815	6.1832	4.9241	3.4690	3.9330	3.4393	2.1784	2.1635	3.4591
H15	1.0952	2.1538	3.4357	3.9206	6.3303	6.9511	6.4150	5.0892	2.7150	4.6391	2.1784	3.4690	4.9241	4.1181		2.4855	4.3291	5.0158	7.0588	8.0447	7.2218	4.9667	2.4834	5.5958
H16	2.1478	1.0941	2.1852	3.4191	7.5978	8.5339	8.3216	7.1169	4.6311	5.3398	3.4393	3.9330	6.1832	5.8815	2.4855		2.5047	4.3291	8.0447	9.5897	9.2569	7.2218	4.7954	5.9626
H17	3.4191	2.1852	1.0941	2.1478	7.1169	8.3216	8.5339	7.5978	5.3398	4.6311	3.9330	3.4393	5.8815	6.1832	4.3291	2.5047		2.4855	7.2218	9.2569	9.5897	8.0447	5.9626	4.7954
H18	3.9206	3.4357	2.1538	1.0952	5.0892	6.4150	6.9511	6.3303	4.6391	2.7150	3.4690	2.1784	4.1181	4.9241	5.0158	4.3291	2.4855		4.9667	7.2218	8.0447	7.0588	5.5958	2.4834
H19	6.3303	6.9511	6.4150	5.0892	1.0952	2.1538	3.4357	3.9206	4.6391	2.7150	4.9241	4.1181	2.1784	3.4690	7.0588	8.0447	7.2218	4.9667		2.4855	4.3291	5.0158	5.5958	2.4834
H20	7.5978	8.5339	8.3216	7.1169	2.1478	1.0941	2.1852	3.4191	5.3398	4.6311	6.1832	5.8815	3.4393	3.9330	8.0447	9.5897	9.2569	7.2218	2.4855		2.5047	4.3291	5.9626	4.7954
H21	7.1169	8.3216	8.5339	7.5978	3.4191	2.1852	1.0941	2.1478	4.6311	5.3398	5.8815	6.1832	3.9330	3.4393	7.2218	9.2569	9.5897	8.0447	4.3291	2.5047		2.4855	4.7954	5.9626
H22	5.0892	6.4150	6.9511	6.3303	3.9206	3.4357	2.1538	1.0952	2.7150	4.6391	4.1181	4.9241	3.4690	2.1784	4.9667	7.2218	8.0447	7.0588	5.0158	4.3291	2.4855		2.4834	5.5958
H23	2.7166	4.0895	4.8873	4.6417	4.6417	4.8873	4.0895	2.7166	1.0962	3.9172	2.1635	3.4591	3.4591	2.1635	2.4834	4.7954	5.9626	5.5958	5.5958	5.9626	4.7954	2.4834		5.0133
H24	4.6417	4.8873	4.0895	2.7166	2.7166	4.0895	4.8873	4.6417	3.9172	1.0962	3.4591	2.1635	2.1635	3.4591	5.5958	5.9626	4.7954	2.4834	2.4834	4.7954	5.9626	5.5958	5.0133

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.429	C1	C2	H16	120.111
C1	C11	C9	122.285	C1	C11	C12	118.629
C2	C1	C11	120.942	C2	C1	H15	120.600
C2	C3	C4	120.429	C2	C3	H17	119.460
C3	C2	H16	119.460	C3	C4	C12	120.942
C3	C4	H18	120.600	C4	C3	H17	120.111
C4	C12	C10	122.285	C4	C12	C11	118.629
C5	C6	C7	120.429	C5	C6	H20	120.111
C5	C13	C10	122.285	C5	C13	C14	118.629
C6	C5	C13	120.942	C6	C5	H19	120.600
C6	C7	C8	120.429	C6	C7	H21	119.460
C7	C6	H20	119.460	C7	C8	C14	120.942
C7	C8	H22	120.600	C8	C7	H21	120.111
C8	C14	C9	122.285	C8	C14	C13	118.629
C9	C11	C12	119.086	C9	C14	C13	119.086
C10	C12	C11	119.086	C10	C13	C14	119.086
C11	C1	H15	118.458	C11	C9	C14	121.828
C11	C9	H23	119.086	C12	C4	H18	118.458
C12	C10	C13	121.828	C12	C10	H24	119.086
C13	C5	H19	118.458	C13	C10	H24	119.086
C14	C8	H22	118.458	C14	C9	H23	119.086

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.134
2	C	-0.108
3	C	-0.108
4	C	-0.134
5	C	-0.134
6	C	-0.108
7	C	-0.108
8	C	-0.134
9	C	-0.216
10	C	-0.216
11	C	0.110
12	C	0.110
13	C	0.110
14	C	0.110
15	H	0.095
16	H	0.098
17	H	0.098
18	H	0.095
19	H	0.095
20	H	0.098
21	H	0.098
22	H	0.095
23	H	0.093
24	H	0.093

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-85.809	0.000	0.000
y	0.000	-69.236	0.000
z	0.000	0.000	-70.203

Traceless
	x	y	z
x	-16.089	0.000	0.000
y	0.000	8.770	0.000
z	0.000	0.000	7.320

Polar
3z²-r²	14.639
x²-y²	-16.573
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	6.778	0.000	0.000
y	0.000	41.691	0.000
z	0.000	0.000	22.999

<r²> (average value of r²) Å²

<r²>	806.896
(<r²>)^1/2	28.406

All results from a given calculation for C₁₄H₁₀ (Anthracene)

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

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)