CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-539.231590
Energy at 298.15K	-539.241895
HF Energy	-538.510137
Nuclear repulsion energy	768.106248

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3213	3083	0.00
2	A_g	3186	3057	0.00
3	A_g	3175	3046	0.00
4	A_g	1597	1532	0.00
5	A_g	1524	1462	0.00
6	A_g	1439	1381	0.00
7	A_g	1297	1244	0.00
8	A_g	1192	1143	0.00
9	A_g	1035	993	0.00
10	A_g	766	735	0.00
11	A_g	639	613	0.00
12	A_g	399	382	0.00
13	A_u	985	945	0.00
14	A_u	866	831	0.00
15	A_u	746	715	0.00
16	A_u	504	483	0.00
17	A_u	122	117	0.00
18	B_1g	968	929	0.00
19	B_1g	773	742	0.00
20	B_1g	484	464	0.00
21	B_1g	235	225	0.00
22	B_1u	3200	3070	51.93
23	B_1u	3181	3052	10.62
24	B_1u	3173	3044	12.88
25	B_1u	1672	1604	5.35
26	B_1u	1492	1432	2.07
27	B_1u	1342	1287	5.26
28	B_1u	1297	1244	6.20
29	B_1u	1175	1128	5.43
30	B_1u	922	884	1.35
31	B_1u	663	636	0.56
32	B_1u	234	225	1.24
33	B_2g	985	945	0.00
34	B_2g	900	864	0.00
35	B_2g	848	814	0.00
36	B_2g	772	741	0.00
37	B_2g	587	563	0.00
38	B_2g	269	258	0.00
39	B_2u	3213	3082	51.22
40	B_2u	3185	3056	0.13
41	B_2u	1584	1520	6.00
42	B_2u	1489	1428	1.85
43	B_2u	1428	1370	1.91
44	B_2u	1402	1345	3.10
45	B_2u	1195	1146	1.97
46	B_2u	1169	1122	1.01
47	B_2u	1030	989	5.96
48	B_2u	824	790	0.03
49	B_2u	616	591	8.31
50	B_3g	3200	3070	0.00
51	B_3g	3181	3052	0.00
52	B_3g	1676	1608	0.00
53	B_3g	1623	1557	0.00
54	B_3g	1422	1364	0.00
55	B_3g	1298	1245	0.00
56	B_3g	1215	1166	0.00
57	B_3g	1129	1083	0.00
58	B_3g	932	894	0.00
59	B_3g	532	511	0.00
60	B_3g	393	377	0.00
61	B_3u	973	933	5.52
62	B_3u	899	862	57.63
63	B_3u	745	715	78.36
64	B_3u	479	459	22.17
65	B_3u	387	371	0.01
66	B_3u	91	87	1.24

Unscaled Zero Point Vibrational Energy (zpe) 42582.2 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 40853.4 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/cc-pVTZ

A	B	C
0.07203	0.01516	0.01253

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.468	1.402
C2	3.645	0.710
C3	3.645	-0.710
C4	2.468	-1.402
C5	-2.468	-1.402
C6	-3.645	-0.710
C7	-3.645	0.710
C8	-2.468	1.402
C9	0.000	1.399
C10	0.000	-1.399
C11	1.218	0.719
C12	1.218	-0.719
C13	-1.218	-0.719
C14	-1.218	0.719
H15	2.466	2.484
H16	4.586	1.242
H17	4.586	-1.242
H18	2.466	-2.484
H19	-2.466	-2.484
H20	-4.586	-1.242
H21	-4.586	1.242
H22	-2.466	2.484
H23	0.000	2.483
H24	0.000	-2.483

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		1.3650	2.4183	2.8045	5.6770	6.4674	6.1516	4.9359	2.4680	3.7336	1.4243	2.4622	4.2530	3.7489	1.0819	2.1238	3.3874	3.8864	6.2808	7.5328	7.0555	5.0512	2.6940	4.6025
C2	1.3650		1.4210	2.4183	6.4674	7.4265	7.2893	6.1516	3.7092	4.2113	2.4265	2.8164	5.0686	4.8628	2.1295	1.0806	2.1670	3.4051	6.8954	8.4587	8.2474	6.3629	4.0526	4.8455
C3	2.4183	1.4210		1.3650	6.1516	7.2893	7.4265	6.4674	4.2113	3.7092	2.8164	2.4265	4.8628	5.0686	3.4051	2.1670	1.0806	2.1295	6.3629	8.2474	8.4587	6.8954	4.8455	4.0526
C4	2.8045	2.4183	1.3650		4.9359	6.1516	6.4674	5.6770	3.7336	2.4680	2.4622	1.4243	3.7489	4.2530	3.8864	3.3874	2.1238	1.0819	5.0512	7.0555	7.5328	6.2808	4.6025	2.6940
C5	5.6770	6.4674	6.1516	4.9359		1.3650	2.4183	2.8045	3.7336	2.4680	4.2530	3.7489	1.4243	2.4622	6.2808	7.5328	7.0555	5.0512	1.0819	2.1238	3.3874	3.8864	4.6025	2.6940
C6	6.4674	7.4265	7.2893	6.1516	1.3650		1.4210	2.4183	4.2113	3.7092	5.0686	4.8628	2.4265	2.8164	6.8954	8.4587	8.2474	6.3629	2.1295	1.0806	2.1670	3.4051	4.8455	4.0526
C7	6.1516	7.2893	7.4265	6.4674	2.4183	1.4210		1.3650	3.7092	4.2113	4.8628	5.0686	2.8164	2.4265	6.3629	8.2474	8.4587	6.8954	3.4051	2.1670	1.0806	2.1295	4.0526	4.8455
C8	4.9359	6.1516	6.4674	5.6770	2.8045	2.4183	1.3650		2.4680	3.7336	3.7489	4.2530	2.4622	1.4243	5.0512	7.0555	7.5328	6.2808	3.8864	3.3874	2.1238	1.0819	2.6940	4.6025
C9	2.4680	3.7092	4.2113	3.7336	3.7336	4.2113	3.7092	2.4680		2.7988	1.3952	2.4438	2.4438	1.3952	2.6941	4.5884	5.2918	4.6003	4.6003	5.2918	4.5884	2.6941	1.0832	3.8820
C10	3.7336	4.2113	3.7092	2.4680	2.4680	3.7092	4.2113	3.7336	2.7988		2.4438	1.3952	1.3952	2.4438	4.6003	5.2918	4.5884	2.6941	2.6941	4.5884	5.2918	4.6003	3.8820	1.0832
C11	1.4243	2.4265	2.8164	2.4622	4.2530	5.0686	4.8628	3.7489	1.3952	2.4438		1.4384	2.8293	2.4363	2.1615	3.4078	3.8968	3.4378	4.8821	6.1261	5.8273	4.0851	2.1432	3.4257
C12	2.4622	2.8164	2.4265	1.4243	3.7489	4.8628	5.0686	4.2530	2.4438	1.3952	1.4384		2.4363	2.8293	3.4378	3.8968	3.4078	2.1615	4.0851	5.8273	6.1261	4.8821	3.4257	2.1432
C13	4.2530	5.0686	4.8628	3.7489	1.4243	2.4265	2.8164	2.4622	2.4438	1.3952	2.8293	2.4363		1.4384	4.8821	6.1261	5.8273	4.0851	2.1615	3.4078	3.8968	3.4378	3.4257	2.1432
C14	3.7489	4.8628	5.0686	4.2530	2.4622	2.8164	2.4265	1.4243	1.3952	2.4438	2.4363	2.8293	1.4384		4.0851	5.8273	6.1261	4.8821	3.4378	3.8968	3.4078	2.1615	2.1432	3.4257
H15	1.0819	2.1295	3.4051	3.8864	6.2808	6.8954	6.3629	5.0512	2.6941	4.6003	2.1615	3.4378	4.8821	4.0851		2.4570	4.2864	4.9682	7.0007	7.9755	7.1604	4.9321	2.4661	5.5452
H16	2.1238	1.0806	2.1670	3.3874	7.5328	8.4587	8.2474	7.0555	4.5884	5.2918	3.4078	3.8968	6.1261	5.8273	2.4570		2.4831	4.2864	7.9755	9.5016	9.1714	7.1604	4.7507	5.9074
H17	3.3874	2.1670	1.0806	2.1238	7.0555	8.2474	8.4587	7.5328	5.2918	4.5884	3.8968	3.4078	5.8273	6.1261	4.2864	2.4831		2.4570	7.1604	9.1714	9.5016	7.9755	5.9074	4.7507
H18	3.8864	3.4051	2.1295	1.0819	5.0512	6.3629	6.8954	6.2808	4.6003	2.6941	3.4378	2.1615	4.0851	4.8821	4.9682	4.2864	2.4570		4.9321	7.1604	7.9755	7.0007	5.5452	2.4661
H19	6.2808	6.8954	6.3629	5.0512	1.0819	2.1295	3.4051	3.8864	4.6003	2.6941	4.8821	4.0851	2.1615	3.4378	7.0007	7.9755	7.1604	4.9321		2.4570	4.2864	4.9682	5.5452	2.4661
H20	7.5328	8.4587	8.2474	7.0555	2.1238	1.0806	2.1670	3.3874	5.2918	4.5884	6.1261	5.8273	3.4078	3.8968	7.9755	9.5016	9.1714	7.1604	2.4570		2.4831	4.2864	5.9074	4.7507
H21	7.0555	8.2474	8.4587	7.5328	3.3874	2.1670	1.0806	2.1238	4.5884	5.2918	5.8273	6.1261	3.8968	3.4078	7.1604	9.1714	9.5016	7.9755	4.2864	2.4831		2.4570	4.7507	5.9074
H22	5.0512	6.3629	6.8954	6.2808	3.8864	3.4051	2.1295	1.0819	2.6941	4.6003	4.0851	4.8821	3.4378	2.1615	4.9321	7.1604	7.9755	7.0007	4.9682	4.2864	2.4570		2.4661	5.5452
H23	2.6940	4.0526	4.8455	4.6025	4.6025	4.8455	4.0526	2.6940	1.0832	3.8820	2.1432	3.4257	3.4257	2.1432	2.4661	4.7507	5.9074	5.5452	5.5452	5.9074	4.7507	2.4661		4.9652
H24	4.6025	4.8455	4.0526	2.6940	2.6940	4.0526	4.8455	4.6025	3.8820	1.0832	3.4257	2.1432	2.1432	3.4257	5.5452	5.9074	4.7507	2.4661	2.4661	4.7507	5.9074	5.5452	4.9652

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.451	C1	C2	H16	120.111
C1	C11	C9	122.164	C1	C11	C12	118.658
C2	C1	C11	120.891	C2	C1	H15	120.552
C2	C3	C4	120.451	C2	C3	H17	119.438
C3	C2	H16	119.438	C3	C4	C12	120.891
C3	C4	H18	120.552	C4	C3	H17	120.111
C4	C12	C10	122.164	C4	C12	C11	118.658
C5	C6	C7	120.451	C5	C6	H20	120.111
C5	C13	C10	122.164	C5	C13	C14	118.658
C6	C5	C13	120.891	C6	C5	H19	120.552
C6	C7	C8	120.451	C6	C7	H21	119.438
C7	C6	H20	119.438	C7	C8	C14	120.891
C7	C8	H22	120.552	C8	C7	H21	120.111
C8	C14	C9	122.164	C8	C14	C13	118.658
C9	C11	C12	119.178	C9	C14	C13	119.178
C10	C12	C11	119.178	C10	C13	C14	119.178
C11	C1	H15	118.558	C11	C9	C14	121.645
C11	C9	H23	119.178	C12	C4	H18	118.558
C12	C10	C13	121.645	C12	C10	H24	119.178
C13	C5	H19	118.558	C13	C10	H24	119.178
C14	C8	H22	118.558	C14	C9	H23	119.178

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.141
2	C	-0.151
3	C	-0.151
4	C	-0.141
5	C	-0.141
6	C	-0.151
7	C	-0.151
8	C	-0.141
9	C	-0.209
10	C	-0.209
11	C	0.098
12	C	0.098
13	C	0.098
14	C	0.098
15	H	0.118
16	H	0.127
17	H	0.127
18	H	0.118
19	H	0.118
20	H	0.127
21	H	0.127
22	H	0.118
23	H	0.109
24	H	0.109

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	10.116	0.000	0.000
y	0.000	41.620	0.000
z	0.000	0.000	23.592

<r²> (average value of r²) Å²

<r²>	796.348
(<r²>)^1/2	28.220

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B2PLYP/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)