CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-539.285531
Energy at 298.15K	-539.295409
HF Energy	-539.285531
Nuclear repulsion energy	759.827177

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	3095	0.00
2	A_g	3095	3070	0.00
3	A_g	3086	3061	0.00
4	A_g	1544	1531	0.00
5	A_g	1488	1476	0.00
6	A_g	1388	1377	0.00
7	A_g	1266	1256	0.00
8	A_g	1169	1160	0.00
9	A_g	1012	1003	0.00
10	A_g	740	734	0.00
11	A_g	626	621	0.00
12	A_g	388	385	0.00
13	A_u	948	940	0.00
14	A_u	844	837	0.00
15	A_u	737	731	0.00
16	A_u	494	490	0.00
17	A_u	120	119	0.00
18	B_1g	915	908	0.00
19	B_1g	751	745	0.00
20	B_1g	474	470	0.00
21	B_1g	233	231	0.00
22	B_1u	3107	3082	87.44
23	B_1u	3090	3065	23.22
24	B_1u	3084	3059	11.50
25	B_1u	1621	1608	5.49
26	B_1u	1454	1442	1.01
27	B_1u	1304	1294	3.00
28	B_1u	1262	1251	9.28
29	B_1u	1148	1138	3.62
30	B_1u	892	885	1.31
31	B_1u	644	639	0.51
32	B_1u	230	228	1.12
33	B_2g	949	941	0.00
34	B_2g	888	881	0.00
35	B_2g	824	817	0.00
36	B_2g	761	755	0.00
37	B_2g	573	568	0.00
38	B_2g	266	263	0.00
39	B_2u	3120	3095	93.87
40	B_2u	3093	3068	0.02
41	B_2u	1538	1525	3.50
42	B_2u	1459	1447	1.48
43	B_2u	1382	1371	0.13
44	B_2u	1363	1352	3.88
45	B_2u	1170	1161	1.90
46	B_2u	1155	1145	0.26
47	B_2u	1008	1000	3.81
48	B_2u	800	793	0.01
49	B_2u	603	598	7.36
50	B_3g	3107	3082	0.00
51	B_3g	3089	3064	0.00
52	B_3g	1614	1601	0.00
53	B_3g	1578	1566	0.00
54	B_3g	1388	1377	0.00
55	B_3g	1272	1261	0.00
56	B_3g	1192	1182	0.00
57	B_3g	1100	1091	0.00
58	B_3g	902	895	0.00
59	B_3g	521	516	0.00
60	B_3g	384	381	0.00
61	B_3u	920	912	6.21
62	B_3u	857	850	47.59
63	B_3u	722	717	51.15
64	B_3u	472	468	10.21
65	B_3u	376	373	0.05
66	B_3u	91	91	0.74

Unscaled Zero Point Vibrational Energy (zpe) 41404.4 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 41069.0 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 BLYP/6-31G*

A	B	C
0.07054	0.01483	0.01226

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

Geometric Data calculated at BLYP/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.502	1.417
C2	3.690	0.720
C3	3.690	-0.720
C4	2.502	-1.417
C5	-2.502	-1.417
C6	-3.690	-0.720
C7	-3.690	0.720
C8	-2.502	1.417
C9	0.000	1.414
C10	0.000	-1.414
C11	1.233	0.727
C12	1.233	-0.727
C13	-1.233	-0.727
C14	-1.233	0.727
H15	2.494	2.512
H16	4.646	1.252
H17	4.646	-1.252
H18	2.494	-2.512
H19	-2.494	-2.512
H20	-4.646	-1.252
H21	-4.646	1.252
H22	-2.494	2.512
H23	0.000	2.508
H24	0.000	-2.508

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		1.3780	2.4462	2.8350	5.7507	6.5507	6.2311	5.0033	2.5017	3.7780	1.4448	2.4913	4.3062	3.7979	1.0943	2.1505	3.4243	3.9293	6.3554	7.6299	7.1494	5.1137	2.7292	4.6553
C2	1.3780		1.4410	2.4462	6.5507	7.5201	7.3807	6.2311	3.7549	4.2630	2.4575	2.8518	5.1315	4.9232	2.1543	1.0935	2.1921	3.4467	6.9777	8.5664	8.3531	6.4381	4.1007	4.9036
C3	2.4462	1.4410		1.3780	6.2311	7.3807	7.5201	6.5507	4.2630	3.7549	2.8518	2.4575	4.9232	5.1315	3.4467	2.1921	1.0935	2.1543	6.4381	8.3531	8.5664	6.9777	4.9036	4.1007
C4	2.8350	2.4462	1.3780		5.0033	6.2311	6.5507	5.7507	3.7780	2.5017	2.4913	1.4448	3.7979	4.3062	3.9293	3.4243	2.1505	1.0943	5.1137	7.1494	7.6299	6.3554	4.6553	2.7292
C5	5.7507	6.5507	6.2311	5.0033		1.3780	2.4462	2.8350	3.7780	2.5017	4.3062	3.7979	1.4448	2.4913	6.3554	7.6299	7.1494	5.1137	1.0943	2.1505	3.4243	3.9293	4.6553	2.7292
C6	6.5507	7.5201	7.3807	6.2311	1.3780		1.4410	2.4462	4.2630	3.7549	5.1315	4.9232	2.4575	2.8518	6.9777	8.5664	8.3531	6.4381	2.1543	1.0935	2.1921	3.4467	4.9036	4.1007
C7	6.2311	7.3807	7.5201	6.5507	2.4462	1.4410		1.3780	3.7549	4.2630	4.9232	5.1315	2.8518	2.4575	6.4381	8.3531	8.5664	6.9777	3.4467	2.1921	1.0935	2.1543	4.1007	4.9036
C8	5.0033	6.2311	6.5507	5.7507	2.8350	2.4462	1.3780		2.5017	3.7780	3.7979	4.3062	2.4913	1.4448	5.1137	7.1494	7.6299	6.3554	3.9293	3.4243	2.1505	1.0943	2.7292	4.6553
C9	2.5017	3.7549	4.2630	3.7780	3.7780	4.2630	3.7549	2.5017		2.8271	1.4114	2.4698	2.4698	1.4114	2.7247	4.6486	5.3564	4.6503	4.6503	5.3564	4.6486	2.7247	1.0949	3.9220
C10	3.7780	4.2630	3.7549	2.5017	2.5017	3.7549	4.2630	3.7780	2.8271		2.4698	1.4114	1.4114	2.4698	4.6503	5.3564	4.6486	2.7247	2.7247	4.6486	5.3564	4.6503	3.9220	1.0949
C11	1.4448	2.4575	2.8518	2.4913	4.3062	5.1315	4.9232	3.7979	1.4114	2.4698		1.4530	2.8620	2.4657	2.1855	3.4532	3.9452	3.4750	4.9368	6.2028	5.9022	4.1320	2.1669	3.4619
C12	2.4913	2.8518	2.4575	1.4448	3.7979	4.9232	5.1315	4.3062	2.4698	1.4114	1.4530		2.4657	2.8620	3.4750	3.9452	3.4532	2.1855	4.1320	5.9022	6.2028	4.9368	3.4619	2.1669
C13	4.3062	5.1315	4.9232	3.7979	1.4448	2.4575	2.8518	2.4913	2.4698	1.4114	2.8620	2.4657		1.4530	4.9368	6.2028	5.9022	4.1320	2.1855	3.4532	3.9452	3.4750	3.4619	2.1669
C14	3.7979	4.9232	5.1315	4.3062	2.4913	2.8518	2.4575	1.4448	1.4114	2.4698	2.4657	2.8620	1.4530		4.1320	5.9022	6.2028	4.9368	3.4750	3.9452	3.4532	2.1855	2.1669	3.4619
H15	1.0943	2.1543	3.4467	3.9293	6.3554	6.9777	6.4381	5.1137	2.7247	4.6503	2.1855	3.4750	4.9368	4.1320		2.4937	4.3360	5.0235	7.0786	8.0709	7.2496	4.9871	2.4935	5.6054
H16	2.1505	1.0935	2.1921	3.4243	7.6299	8.5664	8.3531	7.1494	4.6486	5.3564	3.4532	3.9452	6.2028	5.9022	2.4937		2.5048	4.3360	8.0709	9.6233	9.2916	7.2496	4.8126	5.9773
H17	3.4243	2.1921	1.0935	2.1505	7.1494	8.3531	8.5664	7.6299	5.3564	4.6486	3.9452	3.4532	5.9022	6.2028	4.3360	2.5048		2.4937	7.2496	9.2916	9.6233	8.0709	5.9773	4.8126
H18	3.9293	3.4467	2.1543	1.0943	5.1137	6.4381	6.9777	6.3554	4.6503	2.7247	3.4750	2.1855	4.1320	4.9368	5.0235	4.3360	2.4937		4.9871	7.2496	8.0709	7.0786	5.6054	2.4935
H19	6.3554	6.9777	6.4381	5.1137	1.0943	2.1543	3.4467	3.9293	4.6503	2.7247	4.9368	4.1320	2.1855	3.4750	7.0786	8.0709	7.2496	4.9871		2.4937	4.3360	5.0235	5.6054	2.4935
H20	7.6299	8.5664	8.3531	7.1494	2.1505	1.0935	2.1921	3.4243	5.3564	4.6486	6.2028	5.9022	3.4532	3.9452	8.0709	9.6233	9.2916	7.2496	2.4937		2.5048	4.3360	5.9773	4.8126
H21	7.1494	8.3531	8.5664	7.6299	3.4243	2.1921	1.0935	2.1505	4.6486	5.3564	5.9022	6.2028	3.9452	3.4532	7.2496	9.2916	9.6233	8.0709	4.3360	2.5048		2.4937	4.8126	5.9773
H22	5.1137	6.4381	6.9777	6.3554	3.9293	3.4467	2.1543	1.0943	2.7247	4.6503	4.1320	4.9368	3.4750	2.1855	4.9871	7.2496	8.0709	7.0786	5.0235	4.3360	2.4937		2.4935	5.6054
H23	2.7292	4.1007	4.9036	4.6553	4.6553	4.9036	4.1007	2.7292	1.0949	3.9220	2.1669	3.4619	3.4619	2.1669	2.4935	4.8126	5.9773	5.6054	5.6054	5.9773	4.8126	2.4935		5.0169
H24	4.6553	4.9036	4.1007	2.7292	2.7292	4.1007	4.9036	4.6553	3.9220	1.0949	3.4619	2.1669	2.1669	3.4619	5.6054	5.9773	4.8126	2.4935	2.4935	4.8126	5.9773	5.6054	5.0169

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.386	C1	C2	H16	120.509
C1	C11	C9	122.298	C1	C11	C12	118.573
C2	C1	C11	121.041	C2	C1	H15	120.812
C2	C3	C4	120.386	C2	C3	H17	119.105
C3	C2	H16	119.105	C3	C4	C12	121.041
C3	C4	H18	120.812	C4	C3	H17	120.509
C4	C12	C10	122.298	C4	C12	C11	118.573
C5	C6	C7	120.386	C5	C6	H20	120.509
C5	C13	C10	122.298	C5	C13	C14	118.573
C6	C5	C13	121.041	C6	C5	H19	120.812
C6	C7	C8	120.386	C6	C7	H21	119.105
C7	C6	H20	119.105	C7	C8	C14	121.041
C7	C8	H22	120.812	C8	C7	H21	120.509
C8	C14	C9	122.298	C8	C14	C13	118.573
C9	C11	C12	119.130	C9	C14	C13	119.130
C10	C12	C11	119.130	C10	C13	C14	119.130
C11	C1	H15	118.147	C11	C9	C14	121.741
C11	C9	H23	119.130	C12	C4	H18	118.147
C12	C10	C13	121.741	C12	C10	H24	119.130
C13	C5	H19	118.147	C13	C10	H24	119.130
C14	C8	H22	118.147	C14	C9	H23	119.130

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.175
2	C	-0.109
3	C	-0.109
4	C	-0.175
5	C	-0.175
6	C	-0.109
7	C	-0.109
8	C	-0.175
9	C	-0.304
10	C	-0.304
11	C	0.186
12	C	0.186
13	C	0.186
14	C	0.186
15	H	0.100
16	H	0.101
17	H	0.101
18	H	0.100
19	H	0.100
20	H	0.101
21	H	0.101
22	H	0.100
23	H	0.098
24	H	0.098

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	-85.487	0.000	0.000
y	0.000	-70.481	0.000
z	0.000	0.000	-71.479

Traceless
	x	y	z
x	-14.507	0.000	0.000
y	0.000	8.002	0.000
z	0.000	0.000	6.505

Polar
3z²-r²	13.010
x²-y²	-15.006
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	6.610	0.000	0.000
y	0.000	41.889	0.000
z	0.000	0.000	23.009

<r²> (average value of r²) Å²

<r²>	812.057
(<r²>)^1/2	28.497

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: BLYP/6-31G*

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)