CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-85.003789
Energy at 298.15K	-85.014380
HF Energy	-85.003789
Nuclear repulsion energy	369.195475

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3176	3095	0.00
2	A_g	3143	3063	0.00
3	A_g	3137	3057	0.00
4	A_g	1581	1541	0.00
5	A_g	1508	1469	0.00
6	A_g	1426	1390	0.00
7	A_g	1284	1251	0.00
8	A_g	1195	1165	0.00
9	A_g	1016	991	0.00
10	A_g	748	729	0.00
11	A_g	639	622	0.00
12	A_g	392	382	0.00
13	A_u	1031	1005	0.00
14	A_u	928	905	0.00
15	A_u	808	788	0.00
16	A_u	524	511	0.00
17	A_u	128	124	0.00
18	B_1g	1001	976	0.00
19	B_1g	807	786	0.00
20	B_1g	511	498	0.00
21	B_1g	253	247	0.00
22	B_1u	3159	3078	114.29
23	B_1u	3137	3057	37.75
24	B_1u	3134	3054	2.89
25	B_1u	1652	1609	5.40
26	B_1u	1473	1436	2.28
27	B_1u	1324	1290	2.12
28	B_1u	1287	1254	10.11
29	B_1u	1169	1139	8.19
30	B_1u	913	890	1.59
31	B_1u	656	640	0.36
32	B_1u	232	226	1.45
33	B_2g	1075	1047	0.00
34	B_2g	1001	975	0.00
35	B_2g	882	859	0.00
36	B_2g	831	810	0.00
37	B_2g	602	587	0.00
38	B_2g	281	274	0.00
39	B_2u	3176	3095	122.53
40	B_2u	3141	3061	0.09
41	B_2u	1566	1526	8.78
42	B_2u	1476	1438	3.19
43	B_2u	1425	1389	0.74
44	B_2u	1378	1343	4.50
45	B_2u	1191	1161	2.70
46	B_2u	1173	1143	2.42
47	B_2u	1014	988	7.45
48	B_2u	803	782	0.02
49	B_2u	615	599	8.14
50	B_3g	3159	3078	0.00
51	B_3g	3135	3056	0.00
52	B_3g	1657	1615	0.00
53	B_3g	1602	1561	0.00
54	B_3g	1412	1376	0.00
55	B_3g	1302	1269	0.00
56	B_3g	1220	1189	0.00
57	B_3g	1113	1084	0.00
58	B_3g	923	899	0.00
59	B_3g	532	518	0.00
60	B_3g	392	382	0.00
61	B_3u	1024	997	49.97
62	B_3u	948	924	59.82
63	B_3u	774	754	104.70
64	B_3u	508	495	25.33
65	B_3u	403	393	0.36
66	B_3u	97	95	1.24

Unscaled Zero Point Vibrational Energy (zpe) 42599.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 41513.3 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 B3LYP/CEP-121G

A	B	C
0.06993	0.01470	0.01215

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.508	1.424
C2	3.705	0.722
C3	3.705	-0.722
C4	2.508	-1.424
C5	-2.508	-1.424
C6	-3.705	-0.722
C7	-3.705	0.722
C8	-2.508	1.424
C9	0.000	1.421
C10	0.000	-1.421
C11	1.238	0.731
C12	1.238	-0.731
C13	-1.238	-0.731
C14	-1.238	0.731
H15	2.505	2.514
H16	4.653	1.256
H17	4.653	-1.256
H18	2.505	-2.514
H19	-2.505	-2.514
H20	-4.653	-1.256
H21	-4.653	1.256
H22	-2.505	2.514
H23	0.000	2.511
H24	0.000	-2.511

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		1.3877	2.4580	2.8488	5.7679	6.5727	6.2518	5.0153	2.5076	3.7927	1.4471	2.5013	4.3211	3.8091	1.0892	2.1515	3.4333	3.9380	6.3745	7.6456	7.1622	5.1295	2.7329	4.6664
C2	1.3877		1.4448	2.4580	6.5727	7.5488	7.4092	6.2518	3.7699	4.2800	2.4669	2.8629	5.1515	4.9424	2.1558	1.0880	2.1941	3.4512	7.0022	8.5883	8.3743	6.4627	4.1138	4.9172
C3	2.4580	1.4448		1.3877	6.2518	7.4092	7.5488	6.5727	4.2800	3.7699	2.8629	2.4669	4.9424	5.1515	3.4512	2.1941	1.0880	2.1558	6.4627	8.3743	8.5883	7.0022	4.9172	4.1138
C4	2.8488	2.4580	1.3877		5.0153	6.2518	6.5727	5.7679	3.7927	2.5076	2.5013	1.4471	3.8091	4.3211	3.9380	3.4333	2.1515	1.0892	5.1295	7.1622	7.6456	6.3745	4.6664	2.7329
C5	5.7679	6.5727	6.2518	5.0153		1.3877	2.4580	2.8488	3.7927	2.5076	4.3211	3.8091	1.4471	2.5013	6.3745	7.6456	7.1622	5.1295	1.0892	2.1515	3.4333	3.9380	4.6664	2.7329
C6	6.5727	7.5488	7.4092	6.2518	1.3877		1.4448	2.4580	4.2800	3.7699	5.1515	4.9424	2.4669	2.8629	7.0022	8.5883	8.3743	6.4627	2.1558	1.0880	2.1941	3.4512	4.9172	4.1138
C7	6.2518	7.4092	7.5488	6.5727	2.4580	1.4448		1.3877	3.7699	4.2800	4.9424	5.1515	2.8629	2.4669	6.4627	8.3743	8.5883	7.0022	3.4512	2.1941	1.0880	2.1558	4.1138	4.9172
C8	5.0153	6.2518	6.5727	5.7679	2.8488	2.4580	1.3877		2.5076	3.7927	3.8091	4.3211	2.5013	1.4471	5.1295	7.1622	7.6456	6.3745	3.9380	3.4333	2.1515	1.0892	2.7329	4.6664
C9	2.5076	3.7699	4.2800	3.7927	3.7927	4.2800	3.7699	2.5076		2.8420	1.4173	2.4822	2.4822	1.4173	2.7329	4.6555	5.3680	4.6643	4.6643	5.3680	4.6555	2.7329	1.0899	3.9319
C10	3.7927	4.2800	3.7699	2.5076	2.5076	3.7699	4.2800	3.7927	2.8420		2.4822	1.4173	1.4173	2.4822	4.6643	5.3680	4.6555	2.7329	2.7329	4.6555	5.3680	4.6643	3.9319	1.0899
C11	1.4471	2.4669	2.8629	2.5013	4.3211	5.1515	4.9424	3.8091	1.4173	2.4822		1.4611	2.8746	2.4755	2.1874	3.4551	3.9508	3.4829	4.9530	6.2165	5.9138	4.1457	2.1683	3.4698
C12	2.5013	2.8629	2.4669	1.4471	3.8091	4.9424	5.1515	4.3211	2.4822	1.4173	1.4611		2.4755	2.8746	3.4829	3.9508	3.4551	2.1874	4.1457	5.9138	6.2165	4.9530	3.4698	2.1683
C13	4.3211	5.1515	4.9424	3.8091	1.4471	2.4669	2.8629	2.5013	2.4822	1.4173	2.8746	2.4755		1.4611	4.9530	6.2165	5.9138	4.1457	2.1874	3.4551	3.9508	3.4829	3.4698	2.1683
C14	3.8091	4.9424	5.1515	4.3211	2.5013	2.8629	2.4669	1.4471	1.4173	2.4822	2.4755	2.8746	1.4611		4.1457	5.9138	6.2165	4.9530	3.4829	3.9508	3.4551	2.1874	2.1683	3.4698
H15	1.0892	2.1558	3.4512	3.9380	6.3745	7.0022	6.4627	5.1295	2.7329	4.6643	2.1874	3.4829	4.9530	4.1457		2.4886	4.3388	5.0272	7.0973	8.0897	7.2671	5.0099	2.5049	5.6143
H16	2.1515	1.0880	2.1941	3.4333	7.6456	8.5883	8.3743	7.1622	4.6555	5.3680	3.4551	3.9508	6.2165	5.9138	2.4886		2.5128	4.3388	8.0897	9.6385	9.3052	7.2671	4.8188	5.9866
H17	3.4333	2.1941	1.0880	2.1515	7.1622	8.3743	8.5883	7.6456	5.3680	4.6555	3.9508	3.4551	5.9138	6.2165	4.3388	2.5128		2.4886	7.2671	9.3052	9.6385	8.0897	5.9866	4.8188
H18	3.9380	3.4512	2.1558	1.0892	5.1295	6.4627	7.0022	6.3745	4.6643	2.7329	3.4829	2.1874	4.1457	4.9530	5.0272	4.3388	2.4886		5.0099	7.2671	8.0897	7.0973	5.6143	2.5049
H19	6.3745	7.0022	6.4627	5.1295	1.0892	2.1558	3.4512	3.9380	4.6643	2.7329	4.9530	4.1457	2.1874	3.4829	7.0973	8.0897	7.2671	5.0099		2.4886	4.3388	5.0272	5.6143	2.5049
H20	7.6456	8.5883	8.3743	7.1622	2.1515	1.0880	2.1941	3.4333	5.3680	4.6555	6.2165	5.9138	3.4551	3.9508	8.0897	9.6385	9.3052	7.2671	2.4886		2.5128	4.3388	5.9866	4.8188
H21	7.1622	8.3743	8.5883	7.6456	3.4333	2.1941	1.0880	2.1515	4.6555	5.3680	5.9138	6.2165	3.9508	3.4551	7.2671	9.3052	9.6385	8.0897	4.3388	2.5128		2.4886	4.8188	5.9866
H22	5.1295	6.4627	7.0022	6.3745	3.9380	3.4512	2.1558	1.0892	2.7329	4.6643	4.1457	4.9530	3.4829	2.1874	5.0099	7.2671	8.0897	7.0973	5.0272	4.3388	2.4886		2.5049	5.6143
H23	2.7329	4.1138	4.9172	4.6664	4.6664	4.9172	4.1138	2.7329	1.0899	3.9319	2.1683	3.4698	3.4698	2.1683	2.5049	4.8188	5.9866	5.6143	5.6143	5.9866	4.8188	2.5049		5.0218
H24	4.6664	4.9172	4.1138	2.7329	2.7329	4.1138	4.9172	4.6664	3.9319	1.0899	3.4698	2.1683	2.1683	3.4698	5.6143	5.9866	4.8188	2.5049	2.5049	4.8188	5.9866	5.6143	5.0218

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.391	C1	C2	H16	120.216
C1	C11	C9	122.194	C1	C11	C12	118.652
C2	C1	C11	120.956	C2	C1	H15	120.532
C2	C3	C4	120.391	C2	C3	H17	119.392
C3	C2	H16	119.392	C3	C4	C12	120.956
C3	C4	H18	120.532	C4	C3	H17	120.216
C4	C12	C10	122.194	C4	C12	C11	118.652
C5	C6	C7	120.391	C5	C6	H20	120.216
C5	C13	C10	122.194	C5	C13	C14	118.652
C6	C5	C13	120.956	C6	C5	H19	120.532
C6	C7	C8	120.391	C6	C7	H21	119.392
C7	C6	H20	119.392	C7	C8	C14	120.956
C7	C8	H22	120.532	C8	C7	H21	120.216
C8	C14	C9	122.194	C8	C14	C13	118.652
C9	C11	C12	119.154	C9	C14	C13	119.154
C10	C12	C11	119.154	C10	C13	C14	119.154
C11	C1	H15	118.511	C11	C9	C14	121.693
C11	C9	H23	119.154	C12	C4	H18	118.511
C12	C10	C13	121.693	C12	C10	H24	119.154
C13	C5	H19	118.511	C13	C10	H24	119.154
C14	C8	H22	118.511	C14	C9	H23	119.154

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.276
2	C	-0.196
3	C	-0.196
4	C	-0.276
5	C	-0.276
6	C	-0.196
7	C	-0.196
8	C	-0.276
9	C	-0.765
10	C	-0.765
11	C	0.421
12	C	0.421
13	C	0.421
14	C	0.421
15	H	0.184
16	H	0.144
17	H	0.144
18	H	0.184
19	H	0.184
20	H	0.144
21	H	0.144
22	H	0.184
23	H	0.212
24	H	0.212

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	-88.918	0.000	0.000
y	0.000	-71.235	0.000
z	0.000	0.000	-71.466

Traceless
	x	y	z
x	-17.568	0.000	0.000
y	0.000	8.958	0.000
z	0.000	0.000	8.610

Polar
3z²-r²	17.221
x²-y²	-17.684
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	9.142	0.000	0.000
y	0.000	42.357	0.000
z	0.000	0.000	24.002

<r²> (average value of r²) Å²

<r²>	614.322
(<r²>)^1/2	24.786

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B3LYP/CEP-121G

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)