CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-539.447054
Energy at 298.15K	-539.457499
HF Energy	-539.447054
Nuclear repulsion energy	760.071960

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3103	0.00
2	A_g	3193	3069	0.00
3	A_g	3186	3063	0.00
4	A_g	1606	1543	0.00
5	A_g	1521	1463	0.00
6	A_g	1458	1402	0.00
7	A_g	1306	1255	0.00
8	A_g	1211	1164	0.00
9	A_g	1032	992	0.00
10	A_g	761	731	0.00
11	A_g	646	621	0.00
12	A_g	397	381	0.00
13	A_u	1034	994	0.00
14	A_u	906	871	0.00
15	A_u	785	755	0.00
16	A_u	522	502	0.00
17	A_u	126	122	0.00
18	B_1g	1009	969	0.00
19	B_1g	800	770	0.00
20	B_1g	495	476	0.00
21	B_1g	245	236	0.00
22	B_1u	3209	3085	80.95
23	B_1u	3187	3064	18.82
24	B_1u	3183	3060	2.84
25	B_1u	1677	1612	5.19
26	B_1u	1488	1431	3.92
27	B_1u	1341	1289	2.54
28	B_1u	1308	1258	7.59
29	B_1u	1182	1137	13.65
30	B_1u	923	888	1.27
31	B_1u	664	638	0.19
32	B_1u	236	227	1.51
33	B_2g	1036	996	0.00
34	B_2g	980	942	0.00
35	B_2g	879	845	0.00
36	B_2g	825	793	0.00
37	B_2g	610	586	0.00
38	B_2g	279	268	0.00
39	B_2u	3227	3102	93.59
40	B_2u	3190	3067	0.01
41	B_2u	1588	1527	9.34
42	B_2u	1487	1429	4.75
43	B_2u	1454	1397	1.16
44	B_2u	1402	1348	5.29
45	B_2u	1208	1162	3.89
46	B_2u	1193	1146	3.37
47	B_2u	1030	990	8.90
48	B_2u	818	787	0.02
49	B_2u	621	597	8.38
50	B_3g	3209	3084	0.00
51	B_3g	3185	3062	0.00
52	B_3g	1683	1618	0.00
53	B_3g	1627	1564	0.00
54	B_3g	1421	1366	0.00
55	B_3g	1320	1269	0.00
56	B_3g	1232	1184	0.00
57	B_3g	1129	1085	0.00
58	B_3g	933	897	0.00
59	B_3g	538	517	0.00
60	B_3g	397	382	0.00
61	B_3u	1018	979	23.36
62	B_3u	942	906	85.30
63	B_3u	771	741	128.45
64	B_3u	496	476	33.05
65	B_3u	394	379	0.18
66	B_3u	97	93	1.72

Unscaled Zero Point Vibrational Energy (zpe) 43041.6 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 41375.9 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/SDD

A	B	C
0.07054	0.01484	0.01226

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

Geometric Data calculated at B3LYP/SDD

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.495	1.418
C2	3.687	0.719
C3	3.687	-0.719
C4	2.495	-1.418
C5	-2.495	-1.418
C6	-3.687	-0.719
C7	-3.687	0.719
C8	-2.495	1.418
C9	0.000	1.415
C10	0.000	-1.415
C11	1.232	0.727
C12	1.232	-0.727
C13	-1.232	-0.727
C14	-1.232	0.727
H15	2.494	2.506
H16	4.636	1.251
H17	4.636	-1.251
H18	2.494	-2.506
H19	-2.494	-2.506
H20	-4.636	-1.251
H21	-4.636	1.251
H22	-2.494	2.506
H23	0.000	2.504
H24	0.000	-2.504

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		1.3823	2.4473	2.8362	5.7394	6.5411	6.2216	4.9896	2.4948	3.7747	1.4399	2.4892	4.2997	3.7901	1.0882	2.1475	3.4214	3.9244	6.3474	7.6137	7.1326	5.1061	2.7207	4.6480
C2	1.3823		1.4380	2.4473	6.5411	7.5136	7.3747	6.2216	3.7524	4.2602	2.4557	2.8497	5.1271	4.9191	2.1491	1.0873	2.1861	3.4390	6.9722	8.5530	8.3401	6.4346	4.0965	4.8971
C3	2.4473	1.4380		1.3823	6.2216	7.3747	7.5136	6.5411	4.2602	3.7524	2.8497	2.4557	4.9191	5.1271	3.4390	2.1861	1.0873	2.1491	6.4346	8.3401	8.5530	6.9722	4.8971	4.0965
C4	2.8362	2.4473	1.3823		4.9896	6.2216	6.5411	5.7394	3.7747	2.4948	2.4892	1.4399	3.7901	4.2997	3.9244	3.4214	2.1475	1.0882	5.1061	7.1326	7.6137	6.3474	4.6480	2.7207
C5	5.7394	6.5411	6.2216	4.9896		1.3823	2.4473	2.8362	3.7747	2.4948	4.2997	3.7901	1.4399	2.4892	6.3474	7.6137	7.1326	5.1061	1.0882	2.1475	3.4214	3.9244	4.6480	2.7207
C6	6.5411	7.5136	7.3747	6.2216	1.3823		1.4380	2.4473	4.2602	3.7524	5.1271	4.9191	2.4557	2.8497	6.9722	8.5530	8.3401	6.4346	2.1491	1.0873	2.1861	3.4390	4.8971	4.0965
C7	6.2216	7.3747	7.5136	6.5411	2.4473	1.4380		1.3823	3.7524	4.2602	4.9191	5.1271	2.8497	2.4557	6.4346	8.3401	8.5530	6.9722	3.4390	2.1861	1.0873	2.1491	4.0965	4.8971
C8	4.9896	6.2216	6.5411	5.7394	2.8362	2.4473	1.3823		2.4948	3.7747	3.7901	4.2997	2.4892	1.4399	5.1061	7.1326	7.6137	6.3474	3.9244	3.4214	2.1475	1.0882	2.7207	4.6480
C9	2.4948	3.7524	4.2602	3.7747	3.7747	4.2602	3.7524	2.4948		2.8293	1.4108	2.4704	2.4704	1.4108	2.7224	4.6387	5.3474	4.6470	4.6470	5.3474	4.6387	2.7224	1.0889	3.9182
C10	3.7747	4.2602	3.7524	2.4948	2.4948	3.7524	4.2602	3.7747	2.8293		2.4704	1.4108	1.4108	2.4704	4.6470	5.3474	4.6387	2.7224	2.7224	4.6387	5.3474	4.6470	3.9182	1.0889
C11	1.4399	2.4557	2.8497	2.4892	4.2997	5.1271	4.9191	3.7901	1.4108	2.4704		1.4536	2.8603	2.4634	2.1818	3.4441	3.9368	3.4708	4.9329	6.1917	5.8908	4.1289	2.1620	3.4572
C12	2.4892	2.8497	2.4557	1.4399	3.7901	4.9191	5.1271	4.2997	2.4704	1.4108	1.4536		2.4634	2.8603	3.4708	3.9368	3.4441	2.1818	4.1289	5.8908	6.1917	4.9329	3.4572	2.1620
C13	4.2997	5.1271	4.9191	3.7901	1.4399	2.4557	2.8497	2.4892	2.4704	1.4108	2.8603	2.4634		1.4536	4.9329	6.1917	5.8908	4.1289	2.1818	3.4441	3.9368	3.4708	3.4572	2.1620
C14	3.7901	4.9191	5.1271	4.2997	2.4892	2.8497	2.4557	1.4399	1.4108	2.4704	2.4634	2.8603	1.4536		4.1289	5.8908	6.1917	4.9329	3.4708	3.9368	3.4441	2.1818	2.1620	3.4572
H15	1.0882	2.1491	3.4390	3.9244	6.3474	6.9722	6.4346	5.1061	2.7224	4.6470	2.1818	3.4708	4.9329	4.1289		2.4827	4.3246	5.0127	7.0715	8.0591	7.2395	4.9880	2.4940	5.5963
H16	2.1475	1.0873	2.1861	3.4214	7.6137	8.5530	8.3401	7.1326	4.6387	5.3474	3.4441	3.9368	6.1917	5.8908	2.4827		2.5013	4.3246	8.0591	9.6030	9.2715	7.2395	4.8021	5.9653
H17	3.4214	2.1861	1.0873	2.1475	7.1326	8.3401	8.5530	7.6137	5.3474	4.6387	3.9368	3.4441	5.8908	6.1917	4.3246	2.5013		2.4827	7.2395	9.2715	9.6030	8.0591	5.9653	4.8021
H18	3.9244	3.4390	2.1491	1.0882	5.1061	6.4346	6.9722	6.3474	4.6470	2.7224	3.4708	2.1818	4.1289	4.9329	5.0127	4.3246	2.4827		4.9880	7.2395	8.0591	7.0715	5.5963	2.4940
H19	6.3474	6.9722	6.4346	5.1061	1.0882	2.1491	3.4390	3.9244	4.6470	2.7224	4.9329	4.1289	2.1818	3.4708	7.0715	8.0591	7.2395	4.9880		2.4827	4.3246	5.0127	5.5963	2.4940
H20	7.6137	8.5530	8.3401	7.1326	2.1475	1.0873	2.1861	3.4214	5.3474	4.6387	6.1917	5.8908	3.4441	3.9368	8.0591	9.6030	9.2715	7.2395	2.4827		2.5013	4.3246	5.9653	4.8021
H21	7.1326	8.3401	8.5530	7.6137	3.4214	2.1861	1.0873	2.1475	4.6387	5.3474	5.8908	6.1917	3.9368	3.4441	7.2395	9.2715	9.6030	8.0591	4.3246	2.5013		2.4827	4.8021	5.9653
H22	5.1061	6.4346	6.9722	6.3474	3.9244	3.4390	2.1491	1.0882	2.7224	4.6470	4.1289	4.9329	3.4708	2.1818	4.9880	7.2395	8.0591	7.0715	5.0127	4.3246	2.4827		2.4940	5.5963
H23	2.7207	4.0965	4.8971	4.6480	4.6480	4.8971	4.0965	2.7207	1.0889	3.9182	2.1620	3.4572	3.4572	2.1620	2.4940	4.8021	5.9653	5.5963	5.5963	5.9653	4.8021	2.4940		5.0071
H24	4.6480	4.8971	4.0965	2.7207	2.7207	4.0965	4.8971	4.6480	3.9182	1.0889	3.4572	2.1620	2.1620	3.4572	5.5963	5.9653	4.8021	2.4940	2.4940	4.8021	5.9653	5.5963	5.0071

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.380	C1	C2	H16	120.345
C1	C11	C9	122.125	C1	C11	C12	118.693
C2	C1	C11	120.927	C2	C1	H15	120.424
C2	C3	C4	120.380	C2	C3	H17	119.274
C3	C2	H16	119.274	C3	C4	C12	120.927
C3	C4	H18	120.424	C4	C3	H17	120.345
C4	C12	C10	122.125	C4	C12	C11	118.693
C5	C6	C7	120.380	C5	C6	H20	120.345
C5	C13	C10	122.125	C5	C13	C14	118.693
C6	C5	C13	120.927	C6	C5	H19	120.424
C6	C7	C8	120.380	C6	C7	H21	119.274
C7	C6	H20	119.274	C7	C8	C14	120.927
C7	C8	H22	120.424	C8	C7	H21	120.345
C8	C14	C9	122.125	C8	C14	C13	118.693
C9	C11	C12	119.182	C9	C14	C13	119.182
C10	C12	C11	119.182	C10	C13	C14	119.182
C11	C1	H15	118.649	C11	C9	C14	121.635
C11	C9	H23	119.182	C12	C4	H18	118.649
C12	C10	C13	121.635	C12	C10	H24	119.182
C13	C5	H19	118.649	C13	C10	H24	119.182
C14	C8	H22	118.649	C14	C9	H23	119.182

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.408
2	C	-0.229
3	C	-0.229
4	C	-0.408
5	C	-0.408
6	C	-0.229
7	C	-0.229
8	C	-0.408
9	C	-0.645
10	C	-0.645
11	C	0.387
12	C	0.387
13	C	0.387
14	C	0.387
15	H	0.233
16	H	0.220
17	H	0.220
18	H	0.233
19	H	0.233
20	H	0.220
21	H	0.220
22	H	0.233
23	H	0.237
24	H	0.237

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	-88.907	0.000	0.000
y	0.000	-69.512	0.000
z	0.000	0.000	-69.694

Traceless
	x	y	z
x	-19.304	0.000	0.000
y	0.000	9.788	0.000
z	0.000	0.000	9.515

Polar
3z²-r²	19.031
x²-y²	-19.395
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	8.302	0.000	0.000
y	0.000	40.097	0.000
z	0.000	0.000	22.098

<r²> (average value of r²) Å²

<r²>	811.725
(<r²>)^1/2	28.491

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B3LYP/SDD

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)