CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-538.834965
Energy at 298.15K	-538.844804
HF Energy	-538.834965
Nuclear repulsion energy	761.926290

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3095	0.00
2	A_g	3113	3068	0.00
3	A_g	3103	3058	0.00
4	A_g	1566	1544	0.00
5	A_g	1494	1473	0.00
6	A_g	1421	1400	0.00
7	A_g	1279	1261	0.00
8	A_g	1162	1145	0.00
9	A_g	1022	1007	0.00
10	A_g	749	738	0.00
11	A_g	620	611	0.00
12	A_g	390	384	0.00
13	A_u	946	932	0.00
14	A_u	839	827	0.00
15	A_u	733	722	0.00
16	A_u	489	482	0.00
17	A_u	119	118	0.00
18	B_1g	913	900	0.00
19	B_1g	746	736	0.00
20	B_1g	470	463	0.00
21	B_1g	230	227	0.00
22	B_1u	3127	3082	61.13
23	B_1u	3108	3064	14.22
24	B_1u	3101	3056	18.00
25	B_1u	1640	1616	5.45
26	B_1u	1459	1438	1.52
27	B_1u	1310	1291	5.67
28	B_1u	1259	1241	8.02
29	B_1u	1146	1129	5.68
30	B_1u	888	875	1.17
31	B_1u	644	635	0.40
32	B_1u	228	224	1.14
33	B_2g	947	933	0.00
34	B_2g	880	868	0.00
35	B_2g	818	806	0.00
36	B_2g	755	745	0.00
37	B_2g	573	564	0.00
38	B_2g	264	260	0.00
39	B_2u	3140	3095	67.72
40	B_2u	3112	3067	0.08
41	B_2u	1556	1533	4.22
42	B_2u	1456	1435	2.07
43	B_2u	1407	1387	1.23
44	B_2u	1390	1371	3.26
45	B_2u	1175	1158	3.31
46	B_2u	1152	1135	0.24
47	B_2u	1018	1004	5.07
48	B_2u	810	798	0.00
49	B_2u	600	591	7.65
50	B_3g	3127	3082	0.00
51	B_3g	3108	3063	0.00
52	B_3g	1636	1613	0.00
53	B_3g	1594	1571	0.00
54	B_3g	1381	1362	0.00
55	B_3g	1266	1248	0.00
56	B_3g	1187	1170	0.00
57	B_3g	1105	1090	0.00
58	B_3g	899	886	0.00
59	B_3g	516	509	0.00
60	B_3g	380	374	0.00
61	B_3u	918	905	6.92
62	B_3u	853	841	57.44
63	B_3u	715	705	60.43
64	B_3u	466	459	13.75
65	B_3u	374	369	0.06
66	B_3u	90	89	0.97

Unscaled Zero Point Vibrational Energy (zpe) 41557.1 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 40962.8 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 PBEPBE/6-31G*

A	B	C
0.07091	0.01493	0.01233

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.487	1.413
C2	3.676	0.714
C3	3.676	-0.714
C4	2.487	-1.413
C5	-2.487	-1.413
C6	-3.676	-0.714
C7	-3.676	0.714
C8	-2.487	1.413
C9	0.000	1.410
C10	0.000	-1.410
C11	1.230	0.727
C12	1.230	-0.727
C13	-1.230	-0.727
C14	-1.230	0.727
H15	2.483	2.509
H16	4.630	1.253
H17	4.630	-1.253
H18	2.483	-2.509
H19	-2.483	-2.509
H20	-4.630	-1.253
H21	-4.630	1.253
H22	-2.483	2.509
H23	0.000	2.507
H24	0.000	-2.507

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		1.3794	2.4371	2.8256	5.7203	6.5199	6.2026	4.9737	2.4869	3.7622	1.4322	2.4814	4.2884	3.7794	1.0960	2.1487	3.4201	3.9216	6.3310	7.5993	7.1183	5.0896	2.7170	4.6423
C2	1.3794		1.4287	2.4371	6.5199	7.4901	7.3526	6.2026	3.7416	4.2460	2.4466	2.8393	5.1133	4.9061	2.1548	1.0949	2.1860	3.4368	6.9520	8.5357	8.3234	6.4157	4.0902	4.8881
C3	2.4371	1.4287		1.3794	6.2026	7.3526	7.4901	6.5199	4.2460	3.7416	2.8393	2.4466	4.9061	5.1133	3.4368	2.1860	1.0949	2.1548	6.4157	8.3234	8.5357	6.9520	4.8881	4.0902
C4	2.8256	2.4371	1.3794		4.9737	6.2026	6.5199	5.7203	3.7622	2.4869	2.4814	1.4322	3.7794	4.2884	3.9216	3.4201	2.1487	1.0960	5.0896	7.1183	7.5993	6.3310	4.6423	2.7170
C5	5.7203	6.5199	6.2026	4.9737		1.3794	2.4371	2.8256	3.7622	2.4869	4.2884	3.7794	1.4322	2.4814	6.3310	7.5993	7.1183	5.0896	1.0960	2.1487	3.4201	3.9216	4.6423	2.7170
C6	6.5199	7.4901	7.3526	6.2026	1.3794		1.4287	2.4371	4.2460	3.7416	5.1133	4.9061	2.4466	2.8393	6.9520	8.5357	8.3234	6.4157	2.1548	1.0949	2.1860	3.4368	4.8881	4.0902
C7	6.2026	7.3526	7.4901	6.5199	2.4371	1.4287		1.3794	3.7416	4.2460	4.9061	5.1133	2.8393	2.4466	6.4157	8.3234	8.5357	6.9520	3.4368	2.1860	1.0949	2.1548	4.0902	4.8881
C8	4.9737	6.2026	6.5199	5.7203	2.8256	2.4371	1.3794		2.4869	3.7622	3.7794	4.2884	2.4814	1.4322	5.0896	7.1183	7.5993	6.3310	3.9216	3.4201	2.1487	1.0960	2.7170	4.6423
C9	2.4869	3.7416	4.2460	3.7622	3.7622	4.2460	3.7416	2.4869		2.8204	1.4070	2.4654	2.4654	1.4070	2.7155	4.6323	5.3409	4.6396	4.6396	5.3409	4.6323	2.7155	1.0970	3.9174
C10	3.7622	4.2460	3.7416	2.4869	2.4869	3.7416	4.2460	3.7622	2.8204		2.4654	1.4070	1.4070	2.4654	4.6396	5.3409	4.6323	2.7155	2.7155	4.6323	5.3409	4.6396	3.9174	1.0970
C11	1.4322	2.4466	2.8393	2.4814	4.2884	5.1133	4.9061	3.7794	1.4070	2.4654		1.4531	2.8567	2.4595	2.1790	3.4404	3.9341	3.4697	4.9249	6.1847	5.8830	4.1187	2.1640	3.4597
C12	2.4814	2.8393	2.4466	1.4322	3.7794	4.9061	5.1133	4.2884	2.4654	1.4070	1.4531		2.4595	2.8567	3.4697	3.9341	3.4404	2.1790	4.1187	5.8830	6.1847	4.9249	3.4597	2.1640
C13	4.2884	5.1133	4.9061	3.7794	1.4322	2.4466	2.8393	2.4814	2.4654	1.4070	2.8567	2.4595		1.4531	4.9249	6.1847	5.8830	4.1187	2.1790	3.4404	3.9341	3.4697	3.4597	2.1640
C14	3.7794	4.9061	5.1133	4.2884	2.4814	2.8393	2.4466	1.4322	1.4070	2.4654	2.4595	2.8567	1.4531		4.1187	5.8830	6.1847	4.9249	3.4697	3.9341	3.4404	2.1790	2.1640	3.4597
H15	1.0960	2.1548	3.4368	3.9216	6.3310	6.9520	6.4157	5.0896	2.7155	4.6396	2.1790	3.4697	4.9249	4.1187		2.4867	4.3309	5.0176	7.0601	8.0464	7.2230	4.9668	2.4834	5.5971
H16	2.1487	1.0949	2.1860	3.4201	7.5993	8.5357	8.3234	7.1183	4.6323	5.3409	3.4404	3.9341	6.1847	5.8830	2.4867		2.5057	4.3309	8.0464	9.5923	9.2593	7.2230	4.7966	5.9642
H17	3.4201	2.1860	1.0949	2.1487	7.1183	8.3234	8.5357	7.5993	5.3409	4.6323	3.9341	3.4404	5.8830	6.1847	4.3309	2.5057		2.4867	7.2230	9.2593	9.5923	8.0464	5.9642	4.7966
H18	3.9216	3.4368	2.1548	1.0960	5.0896	6.4157	6.9520	6.3310	4.6396	2.7155	3.4697	2.1790	4.1187	4.9249	5.0176	4.3309	2.4867		4.9668	7.2230	8.0464	7.0601	5.5971	2.4834
H19	6.3310	6.9520	6.4157	5.0896	1.0960	2.1548	3.4368	3.9216	4.6396	2.7155	4.9249	4.1187	2.1790	3.4697	7.0601	8.0464	7.2230	4.9668		2.4867	4.3309	5.0176	5.5971	2.4834
H20	7.5993	8.5357	8.3234	7.1183	2.1487	1.0949	2.1860	3.4201	5.3409	4.6323	6.1847	5.8830	3.4404	3.9341	8.0464	9.5923	9.2593	7.2230	2.4867		2.5057	4.3309	5.9642	4.7966
H21	7.1183	8.3234	8.5357	7.5993	3.4201	2.1860	1.0949	2.1487	4.6323	5.3409	5.8830	6.1847	3.9341	3.4404	7.2230	9.2593	9.5923	8.0464	4.3309	2.5057		2.4867	4.7966	5.9642
H22	5.0896	6.4157	6.9520	6.3310	3.9216	3.4368	2.1548	1.0960	2.7155	4.6396	4.1187	4.9249	3.4697	2.1790	4.9668	7.2230	8.0464	7.0601	5.0176	4.3309	2.4867		2.4834	5.5971
H23	2.7170	4.0902	4.8881	4.6423	4.6423	4.8881	4.0902	2.7170	1.0970	3.9174	2.1640	3.4597	3.4597	2.1640	2.4834	4.7966	5.9642	5.5971	5.5971	5.9642	4.7966	2.4834		5.0145
H24	4.6423	4.8881	4.0902	2.7170	2.7170	4.0902	4.8881	4.6423	3.9174	1.0970	3.4597	2.1640	2.1640	3.4597	5.5971	5.9642	4.7966	2.4834	2.4834	4.7966	5.9642	5.5971	5.0145

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.422	C1	C2	H16	120.116
C1	C11	C9	122.299	C1	C11	C12	118.630
C2	C1	C11	120.948	C2	C1	H15	120.604
C2	C3	C4	120.422	C2	C3	H17	119.461
C3	C2	H16	119.461	C3	C4	C12	120.948
C3	C4	H18	120.604	C4	C3	H17	120.116
C4	C12	C10	122.299	C4	C12	C11	118.630
C5	C6	C7	120.422	C5	C6	H20	120.116
C5	C13	C10	122.299	C5	C13	C14	118.630
C6	C5	C13	120.948	C6	C5	H19	120.604
C6	C7	C8	120.422	C6	C7	H21	119.461
C7	C6	H20	119.461	C7	C8	C14	120.948
C7	C8	H22	120.604	C8	C7	H21	120.116
C8	C14	C9	122.299	C8	C14	C13	118.630
C9	C11	C12	119.071	C9	C14	C13	119.071
C10	C12	C11	119.071	C10	C13	C14	119.071
C11	C1	H15	118.449	C11	C9	C14	121.858
C11	C9	H23	119.071	C12	C4	H18	118.449
C12	C10	C13	121.858	C12	C10	H24	119.071
C13	C5	H19	118.449	C13	C10	H24	119.071
C14	C8	H22	118.449	C14	C9	H23	119.071

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.193
2	C	-0.148
3	C	-0.148
4	C	-0.193
5	C	-0.193
6	C	-0.148
7	C	-0.148
8	C	-0.193
9	C	-0.302
10	C	-0.302
11	C	0.148
12	C	0.148
13	C	0.148
14	C	0.148
15	H	0.138
16	H	0.139
17	H	0.139
18	H	0.138
19	H	0.138
20	H	0.139
21	H	0.139
22	H	0.138
23	H	0.135
24	H	0.135

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	-85.932	0.000	0.000
y	0.000	-68.989	0.000
z	0.000	0.000	-70.077

Traceless
	x	y	z
x	-16.399	0.000	0.000
y	0.000	9.016	0.000
z	0.000	0.000	7.383

Polar
3z²-r²	14.767
x²-y²	-16.943
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	6.677	0.000	0.000
y	0.000	41.540	0.000
z	0.000	0.000	22.854

<r²> (average value of r²) Å²

<r²>	807.042
(<r²>)^1/2	28.408

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: PBEPBE/6-31G*

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)