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	-539.301020
Energy at 298.15K	-539.310943
HF Energy	-539.301020
Nuclear repulsion energy	759.880872

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	3122	3098	0.00
2	A_g	3096	3073	0.00
3	A_g	3088	3064	0.00
4	A_g	1542	1530	0.00
5	A_g	1482	1470	0.00
6	A_g	1387	1376	0.00
7	A_g	1262	1252	0.00
8	A_g	1164	1155	0.00
9	A_g	1009	1001	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	951	944	0.00
14	A_u	843	837	0.00
15	A_u	736	730	0.00
16	A_u	493	490	0.00
17	A_u	120	119	0.00
18	B_1g	920	913	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	3109	3085	79.84
23	B_1u	3091	3068	18.92
24	B_1u	3086	3062	11.96
25	B_1u	1618	1606	5.23
26	B_1u	1449	1438	0.97
27	B_1u	1302	1292	3.41
28	B_1u	1257	1247	8.52
29	B_1u	1145	1136	3.80
30	B_1u	890	883	1.32
31	B_1u	643	639	0.52
32	B_1u	230	228	1.11
33	B_2g	953	945	0.00
34	B_2g	884	877	0.00
35	B_2g	824	818	0.00
36	B_2g	759	753	0.00
37	B_2g	573	568	0.00
38	B_2g	265	263	0.00
39	B_2u	3121	3097	83.44
40	B_2u	3095	3071	0.01
41	B_2u	1534	1522	3.60
42	B_2u	1451	1440	1.44
43	B_2u	1378	1368	0.22
44	B_2u	1362	1351	3.58
45	B_2u	1165	1156	1.93
46	B_2u	1149	1141	0.40
47	B_2u	1005	998	3.92
48	B_2u	799	793	0.01
49	B_2u	602	598	7.42
50	B_3g	3109	3085	0.00
51	B_3g	3091	3067	0.00
52	B_3g	1611	1599	0.00
53	B_3g	1576	1564	0.00
54	B_3g	1382	1371	0.00
55	B_3g	1264	1255	0.00
56	B_3g	1186	1177	0.00
57	B_3g	1098	1089	0.00
58	B_3g	901	894	0.00
59	B_3g	520	516	0.00
60	B_3g	384	381	0.00
61	B_3u	925	918	5.25
62	B_3u	859	853	44.47
63	B_3u	723	717	49.33
64	B_3u	471	467	10.12
65	B_3u	376	373	0.05
66	B_3u	91	91	0.70

Unscaled Zero Point Vibrational Energy (zpe) 41365.0 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 41046.5 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	2.496	1.417
C2	3.687	0.717
C3	3.687	-0.717
C4	2.496	-1.417
C5	-2.496	-1.417
C6	-3.687	-0.717
C7	-3.687	0.717
C8	-2.496	1.417
C9	0.000	1.414
C10	0.000	-1.414
C11	1.233	0.729
C12	1.233	-0.729
C13	-1.233	-0.729
C14	-1.233	0.729
H15	2.494	2.511
H16	4.639	1.253
H17	4.639	-1.253
H18	2.494	-2.511
H19	-2.494	-2.511
H20	-4.639	-1.253
H21	-4.639	1.253
H22	-2.494	2.511
H23	0.000	2.509
H24	0.000	-2.509

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		1.3818	2.4435	2.8335	5.7398	6.5407	6.2225	4.9916	2.4958	3.7742	1.4375	2.4898	4.3026	3.7920	1.0940	2.1498	3.4242	3.9275	6.3499	7.6185	7.1371	5.1081	2.7244	4.6521
C2	1.3818		1.4333	2.4435	6.5407	7.5123	7.3743	6.2225	3.7526	4.2587	2.4538	2.8481	5.1286	4.9206	2.1548	1.0931	2.1882	3.4410	6.9728	8.5565	8.3439	6.4360	4.0998	4.8991
C3	2.4435	1.4333		1.3818	6.2225	7.3743	7.5123	6.5407	4.2587	3.7526	2.8481	2.4538	4.9206	5.1286	3.4410	2.1882	1.0931	2.1548	6.4360	8.3439	8.5565	6.9728	4.8991	4.0998
C4	2.8335	2.4435	1.3818		4.9916	6.2225	6.5407	5.7398	3.7742	2.4958	2.4898	1.4375	3.7920	4.3026	3.9275	3.4242	2.1498	1.0940	5.1081	7.1371	7.6185	6.3499	4.6521	2.7244
C5	5.7398	6.5407	6.2225	4.9916		1.3818	2.4435	2.8335	3.7742	2.4958	4.3026	3.7920	1.4375	2.4898	6.3499	7.6185	7.1371	5.1081	1.0940	2.1498	3.4242	3.9275	4.6521	2.7244
C6	6.5407	7.5123	7.3743	6.2225	1.3818		1.4333	2.4435	4.2587	3.7526	5.1286	4.9206	2.4538	2.8481	6.9728	8.5565	8.3439	6.4360	2.1548	1.0931	2.1882	3.4410	4.8991	4.0998
C7	6.2225	7.3743	7.5123	6.5407	2.4435	1.4333		1.3818	3.7526	4.2587	4.9206	5.1286	2.8481	2.4538	6.4360	8.3439	8.5565	6.9728	3.4410	2.1882	1.0931	2.1548	4.0998	4.8991
C8	4.9916	6.2225	6.5407	5.7398	2.8335	2.4435	1.3818		2.4958	3.7742	3.7920	4.3026	2.4898	1.4375	5.1081	7.1371	7.6185	6.3499	3.9275	3.4242	2.1498	1.0940	2.7244	4.6521
C9	2.4958	3.7526	4.2587	3.7742	3.7742	4.2587	3.7526	2.4958		2.8288	1.4109	2.4732	2.4732	1.4109	2.7241	4.6422	5.3518	4.6503	4.6503	5.3518	4.6422	2.7241	1.0948	3.9236
C10	3.7742	4.2587	3.7526	2.4958	2.4958	3.7526	4.2587	3.7742	2.8288		2.4732	1.4109	1.4109	2.4732	4.6503	5.3518	4.6422	2.7241	2.7241	4.6422	5.3518	4.6503	3.9236	1.0948
C11	1.4375	2.4538	2.8481	2.4898	4.3026	5.1286	4.9206	3.7920	1.4109	2.4732		1.4586	2.8657	2.4668	2.1822	3.4461	3.9411	3.4766	4.9386	6.1985	5.8961	4.1310	2.1655	3.4655
C12	2.4898	2.8481	2.4538	1.4375	3.7920	4.9206	5.1286	4.3026	2.4732	1.4109	1.4586		2.4668	2.8657	3.4766	3.9411	3.4461	2.1822	4.1310	5.8961	6.1985	4.9386	3.4655	2.1655
C13	4.3026	5.1286	4.9206	3.7920	1.4375	2.4538	2.8481	2.4898	2.4732	1.4109	2.8657	2.4668		1.4586	4.9386	6.1985	5.8961	4.1310	2.1822	3.4461	3.9411	3.4766	3.4655	2.1655
C14	3.7920	4.9206	5.1286	4.3026	2.4898	2.8481	2.4538	1.4375	1.4109	2.4732	2.4668	2.8657	1.4586		4.1310	5.8961	6.1985	4.9386	3.4766	3.9411	3.4461	2.1822	2.1655	3.4655
H15	1.0940	2.1548	3.4410	3.9275	6.3499	6.9728	6.4360	5.1081	2.7241	4.6503	2.1822	3.4766	4.9386	4.1310		2.4869	4.3328	5.0215	7.0775	8.0655	7.2431	4.9875	2.4938	5.6053
H16	2.1498	1.0931	2.1882	3.4242	7.6185	8.5565	8.3439	7.1371	4.6422	5.3518	3.4461	3.9411	6.1985	5.8961	2.4869		2.5070	4.3328	8.0655	9.6115	9.2788	7.2431	4.8064	5.9735
H17	3.4242	2.1882	1.0931	2.1498	7.1371	8.3439	8.5565	7.6185	5.3518	4.6422	3.9411	3.4461	5.8961	6.1985	4.3328	2.5070		2.4869	7.2431	9.2788	9.6115	8.0655	5.9735	4.8064
H18	3.9275	3.4410	2.1548	1.0940	5.1081	6.4360	6.9728	6.3499	4.6503	2.7241	3.4766	2.1822	4.1310	4.9386	5.0215	4.3328	2.4869		4.9875	7.2431	8.0655	7.0775	5.6053	2.4938
H19	6.3499	6.9728	6.4360	5.1081	1.0940	2.1548	3.4410	3.9275	4.6503	2.7241	4.9386	4.1310	2.1822	3.4766	7.0775	8.0655	7.2431	4.9875		2.4869	4.3328	5.0215	5.6053	2.4938
H20	7.6185	8.5565	8.3439	7.1371	2.1498	1.0931	2.1882	3.4242	5.3518	4.6422	6.1985	5.8961	3.4461	3.9411	8.0655	9.6115	9.2788	7.2431	2.4869		2.5070	4.3328	5.9735	4.8064
H21	7.1371	8.3439	8.5565	7.6185	3.4242	2.1882	1.0931	2.1498	4.6422	5.3518	5.8961	6.1985	3.9411	3.4461	7.2431	9.2788	9.6115	8.0655	4.3328	2.5070		2.4869	4.8064	5.9735
H22	5.1081	6.4360	6.9728	6.3499	3.9275	3.4410	2.1548	1.0940	2.7241	4.6503	4.1310	4.9386	3.4766	2.1822	4.9875	7.2431	8.0655	7.0775	5.0215	4.3328	2.4869		2.4938	5.6053
H23	2.7244	4.0998	4.8991	4.6521	4.6521	4.8991	4.0998	2.7244	1.0948	3.9236	2.1655	3.4655	3.4655	2.1655	2.4938	4.8064	5.9735	5.6053	5.6053	5.9735	4.8064	2.4938		5.0185
H24	4.6521	4.8991	4.0998	2.7244	2.7244	4.0998	4.8991	4.6521	3.9236	1.0948	3.4655	2.1655	2.1655	3.4655	5.6053	5.9735	4.8064	2.4938	2.4938	4.8064	5.9735	5.6053	5.0185

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.440	C1	C2	H16	120.149
C1	C11	C9	122.380	C1	C11	C12	118.570
C2	C1	C11	120.990	C2	C1	H15	120.547
C2	C3	C4	120.440	C2	C3	H17	119.411
C3	C2	H16	119.411	C3	C4	C12	120.990
C3	C4	H18	120.547	C4	C3	H17	120.149
C4	C12	C10	122.380	C4	C12	C11	118.570
C5	C6	C7	120.440	C5	C6	H20	120.149
C5	C13	C10	122.380	C5	C13	C14	118.570
C6	C5	C13	120.990	C6	C5	H19	120.547
C6	C7	C8	120.440	C6	C7	H21	119.411
C7	C6	H20	119.411	C7	C8	C14	120.990
C7	C8	H22	120.547	C8	C7	H21	120.149
C8	C14	C9	122.380	C8	C14	C13	118.570
C9	C11	C12	119.050	C9	C14	C13	119.050
C10	C12	C11	119.050	C10	C13	C14	119.050
C11	C1	H15	118.462	C11	C9	C14	121.900
C11	C9	H23	119.050	C12	C4	H18	118.462
C12	C10	C13	121.900	C12	C10	H24	119.050
C13	C5	H19	118.462	C13	C10	H24	119.050
C14	C8	H22	118.462	C14	C9	H23	119.050

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.115
2	C	-0.067
3	C	-0.067
4	C	-0.115
5	C	-0.115
6	C	-0.067
7	C	-0.067
8	C	-0.115
9	C	-0.217
10	C	-0.217
11	C	0.149
12	C	0.149
13	C	0.149
14	C	0.149
15	H	0.056
16	H	0.058
17	H	0.058
18	H	0.056
19	H	0.056
20	H	0.058
21	H	0.058
22	H	0.056
23	H	0.054
24	H	0.054

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	-85.377	0.000	0.000
y	0.000	-70.729	0.000
z	0.000	0.000	-71.607

Traceless
	x	y	z
x	-14.209	0.000	0.000
y	0.000	7.762	0.000
z	0.000	0.000	6.447

Polar
3z²-r²	12.893
x²-y²	-14.647
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	6.714	0.000	0.000
y	0.000	42.018	0.000
z	0.000	0.000	23.136

<r²> (average value of r²) Å²

<r²>	812.035
(<r²>)^1/2	28.496

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)