CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-536.560244
Energy at 298.15K	-536.570710
HF Energy	-536.560244
Nuclear repulsion energy	764.938172

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3105	0.00
2	A_g	3189	3077	0.00
3	A_g	3180	3068	0.00
4	A_g	1580	1525	0.00
5	A_g	1529	1475	0.00
6	A_g	1411	1361	0.00
7	A_g	1300	1254	0.00
8	A_g	1236	1193	0.00
9	A_g	1032	996	0.00
10	A_g	766	739	0.00
11	A_g	666	642	0.00
12	A_g	405	391	0.00
13	A_u	1026	990	0.00
14	A_u	880	849	0.00
15	A_u	772	745	0.00
16	A_u	511	493	0.00
17	A_u	125	121	0.00
18	B_1g	993	958	0.00
19	B_1g	781	753	0.00
20	B_1g	488	471	0.00
21	B_1g	238	229	0.00
22	B_1u	3204	3091	45.08
23	B_1u	3185	3073	9.88
24	B_1u	3178	3066	6.62
25	B_1u	1666	1607	10.40
26	B_1u	1505	1453	2.62
27	B_1u	1358	1310	1.19
28	B_1u	1322	1276	11.15
29	B_1u	1206	1163	5.17
30	B_1u	947	913	1.71
31	B_1u	677	653	0.52
32	B_1u	241	232	1.33
33	B_2g	1027	991	0.00
34	B_2g	934	901	0.00
35	B_2g	859	829	0.00
36	B_2g	797	769	0.00
37	B_2g	610	589	0.00
38	B_2g	275	265	0.00
39	B_2u	3218	3105	53.67
40	B_2u	3188	3076	0.20
41	B_2u	1574	1519	4.72
42	B_2u	1510	1457	5.70
43	B_2u	1415	1365	0.13
44	B_2u	1372	1324	5.99
45	B_2u	1216	1173	0.33
46	B_2u	1187	1145	3.78
47	B_2u	1025	989	3.44
48	B_2u	817	788	0.00
49	B_2u	639	616	7.68
50	B_3g	3203	3091	0.00
51	B_3g	3184	3072	0.00
52	B_3g	1657	1599	0.00
53	B_3g	1624	1567	0.00
54	B_3g	1454	1403	0.00
55	B_3g	1334	1288	0.00
56	B_3g	1251	1207	0.00
57	B_3g	1136	1096	0.00
58	B_3g	957	924	0.00
59	B_3g	553	534	0.00
60	B_3g	407	393	0.00
61	B_3u	998	963	8.52
62	B_3u	913	881	74.93
63	B_3u	750	724	92.39
64	B_3u	480	464	24.75
65	B_3u	393	379	0.03
66	B_3u	93	89	1.55

Unscaled Zero Point Vibrational Energy (zpe) 42928.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 41421.3 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/3-21G

A	B	C
0.07138	0.01504	0.01242

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

Geometric Data calculated at B3LYP/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.481	1.409
C2	3.661	0.714
C3	3.661	-0.714
C4	2.481	-1.409
C5	-2.481	-1.409
C6	-3.661	-0.714
C7	-3.661	0.714
C8	-2.481	1.409
C9	0.000	1.407
C10	0.000	-1.407
C11	1.223	0.724
C12	1.223	-0.724
C13	-1.223	-0.724
C14	-1.223	0.724
H15	2.477	2.494
H16	4.607	1.243
H17	4.607	-1.243
H18	2.477	-2.494
H19	-2.477	-2.494
H20	-4.607	-1.243
H21	-4.607	1.243
H22	-2.477	2.494
H23	0.000	2.492
H24	0.000	-2.492

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		1.3691	2.4287	2.8176	5.7063	6.4985	6.1811	4.9622	2.4811	3.7525	1.4324	2.4759	4.2742	3.7670	1.0849	2.1320	3.3988	3.9025	6.3099	7.5677	7.0897	5.0757	2.7074	4.6232
C2	1.3691		1.4283	2.4287	6.4985	7.4597	7.3217	6.1811	3.7258	4.2307	2.4378	2.8302	5.0912	4.8840	2.1372	1.0838	2.1740	3.4192	6.9259	8.4961	8.2844	6.3909	4.0699	4.8665
C3	2.4287	1.4283		1.3691	6.1811	7.3217	7.4597	6.4985	4.2307	3.7258	2.8302	2.4378	4.8840	5.0912	3.4192	2.1740	1.0838	2.1372	6.3909	8.2844	8.4961	6.9259	4.8665	4.0699
C4	2.8176	2.4287	1.3691		4.9622	6.1811	6.4985	5.7063	3.7525	2.4811	2.4759	1.4324	3.7670	4.2742	3.9025	3.3988	2.1320	1.0849	5.0757	7.0897	7.5677	6.3099	4.6232	2.7074
C5	5.7063	6.4985	6.1811	4.9622		1.3691	2.4287	2.8176	3.7525	2.4811	4.2742	3.7670	1.4324	2.4759	6.3099	7.5677	7.0897	5.0757	1.0849	2.1320	3.3988	3.9025	4.6232	2.7074
C6	6.4985	7.4597	7.3217	6.1811	1.3691		1.4283	2.4287	4.2307	3.7258	5.0912	4.8840	2.4378	2.8302	6.9259	8.4961	8.2844	6.3909	2.1372	1.0838	2.1740	3.4192	4.8665	4.0699
C7	6.1811	7.3217	7.4597	6.4985	2.4287	1.4283		1.3691	3.7258	4.2307	4.8840	5.0912	2.8302	2.4378	6.3909	8.2844	8.4961	6.9259	3.4192	2.1740	1.0838	2.1372	4.0699	4.8665
C8	4.9622	6.1811	6.4985	5.7063	2.8176	2.4287	1.3691		2.4811	3.7525	3.7670	4.2742	2.4759	1.4324	5.0757	7.0897	7.5677	6.3099	3.9025	3.3988	2.1320	1.0849	2.7074	4.6232
C9	2.4811	3.7258	4.2307	3.7525	3.7525	4.2307	3.7258	2.4811		2.8130	1.4008	2.4564	2.4564	1.4008	2.7054	4.6095	5.3144	4.6205	4.6205	5.3144	4.6095	2.7054	1.0858	3.8988
C10	3.7525	4.2307	3.7258	2.4811	2.4811	3.7258	4.2307	3.7525	2.8130		2.4564	1.4008	1.4008	2.4564	4.6205	5.3144	4.6095	2.7054	2.7054	4.6095	5.3144	4.6205	3.8988	1.0858
C11	1.4324	2.4378	2.8302	2.4759	4.2742	5.0912	4.8840	3.7670	1.4008	2.4564		1.4474	2.8424	2.4462	2.1693	3.4232	3.9138	3.4532	4.9036	6.1527	5.8529	4.1020	2.1503	3.4408
C12	2.4759	2.8302	2.4378	1.4324	3.7670	4.8840	5.0912	4.2742	2.4564	1.4008	1.4474		2.4462	2.8424	3.4532	3.9138	3.4232	2.1693	4.1020	5.8529	6.1527	4.9036	3.4408	2.1503
C13	4.2742	5.0912	4.8840	3.7670	1.4324	2.4378	2.8302	2.4759	2.4564	1.4008	2.8424	2.4462		1.4474	4.9036	6.1527	5.8529	4.1020	2.1693	3.4232	3.9138	3.4532	3.4408	2.1503
C14	3.7670	4.8840	5.0912	4.2742	2.4759	2.8302	2.4378	1.4324	1.4008	2.4564	2.4462	2.8424	1.4474		4.1020	5.8529	6.1527	4.9036	3.4532	3.9138	3.4232	2.1693	2.1503	3.4408
H15	1.0849	2.1372	3.4192	3.9025	6.3099	6.9259	6.3909	5.0757	2.7054	4.6205	2.1693	3.4532	4.9036	4.1020		2.4693	4.3011	4.9874	7.0301	8.0092	7.1935	4.9547	2.4773	5.5675
H16	2.1320	1.0838	2.1740	3.3988	7.5677	8.4961	8.2844	7.0897	4.6095	5.3144	3.4232	3.9138	6.1527	5.8529	2.4693		2.4867	4.3011	8.0092	9.5429	9.2133	7.1935	4.7729	5.9309
H17	3.3988	2.1740	1.0838	2.1320	7.0897	8.2844	8.4961	7.5677	5.3144	4.6095	3.9138	3.4232	5.8529	6.1527	4.3011	2.4867		2.4693	7.1935	9.2133	9.5429	8.0092	5.9309	4.7729
H18	3.9025	3.4192	2.1372	1.0849	5.0757	6.3909	6.9259	6.3099	4.6205	2.7054	3.4532	2.1693	4.1020	4.9036	4.9874	4.3011	2.4693		4.9547	7.1935	8.0092	7.0301	5.5675	2.4773
H19	6.3099	6.9259	6.3909	5.0757	1.0849	2.1372	3.4192	3.9025	4.6205	2.7054	4.9036	4.1020	2.1693	3.4532	7.0301	8.0092	7.1935	4.9547		2.4693	4.3011	4.9874	5.5675	2.4773
H20	7.5677	8.4961	8.2844	7.0897	2.1320	1.0838	2.1740	3.3988	5.3144	4.6095	6.1527	5.8529	3.4232	3.9138	8.0092	9.5429	9.2133	7.1935	2.4693		2.4867	4.3011	5.9309	4.7729
H21	7.0897	8.2844	8.4961	7.5677	3.3988	2.1740	1.0838	2.1320	4.6095	5.3144	5.8529	6.1527	3.9138	3.4232	7.1935	9.2133	9.5429	8.0092	4.3011	2.4867		2.4693	4.7729	5.9309
H22	5.0757	6.3909	6.9259	6.3099	3.9025	3.4192	2.1372	1.0849	2.7054	4.6205	4.1020	4.9036	3.4532	2.1693	4.9547	7.1935	8.0092	7.0301	4.9874	4.3011	2.4693		2.4773	5.5675
H23	2.7074	4.0699	4.8665	4.6232	4.6232	4.8665	4.0699	2.7074	1.0858	3.8988	2.1503	3.4408	3.4408	2.1503	2.4773	4.7729	5.9309	5.5675	5.5675	5.9309	4.7729	2.4773		4.9846
H24	4.6232	4.8665	4.0699	2.7074	2.7074	4.0699	4.8665	4.6232	3.8988	1.0858	3.4408	2.1503	2.1503	3.4408	5.5675	5.9309	4.7729	2.4773	2.4773	4.7729	5.9309	5.5675	4.9846

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.489	C1	C2	H16	120.283
C1	C11	C9	122.257	C1	C11	C12	118.572
C2	C1	C11	120.940	C2	C1	H15	120.688
C2	C3	C4	120.489	C2	C3	H17	119.228
C3	C2	H16	119.228	C3	C4	C12	120.940
C3	C4	H18	120.688	C4	C3	H17	120.283
C4	C12	C10	122.257	C4	C12	C11	118.572
C5	C6	C7	120.489	C5	C6	H20	120.283
C5	C13	C10	122.257	C5	C13	C14	118.572
C6	C5	C13	120.940	C6	C5	H19	120.688
C6	C7	C8	120.489	C6	C7	H21	119.228
C7	C6	H20	119.228	C7	C8	C14	120.940
C7	C8	H22	120.688	C8	C7	H21	120.283
C8	C14	C9	122.257	C8	C14	C13	118.572
C9	C11	C12	119.172	C9	C14	C13	119.172
C10	C12	C11	119.172	C10	C13	C14	119.172
C11	C1	H15	118.373	C11	C9	C14	121.657
C11	C9	H23	119.172	C12	C4	H18	118.373
C12	C10	C13	121.657	C12	C10	H24	119.172
C13	C5	H19	118.373	C13	C10	H24	119.172
C14	C8	H22	118.373	C14	C9	H23	119.172

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.180
2	C	-0.186
3	C	-0.186
4	C	-0.180
5	C	-0.180
6	C	-0.186
7	C	-0.186
8	C	-0.180
9	C	-0.197
10	C	-0.197
11	C	0.002
12	C	0.002
13	C	0.002
14	C	0.002
15	H	0.185
16	H	0.188
17	H	0.188
18	H	0.185
19	H	0.185
20	H	0.188
21	H	0.188
22	H	0.185
23	H	0.180
24	H	0.180

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	-89.170	0.000	0.000
y	0.000	-68.733	0.000
z	0.000	0.000	-69.630

Traceless
	x	y	z
x	-19.989	0.000	0.000
y	0.000	10.667	0.000
z	0.000	0.000	9.322

Polar
3z²-r²	18.644
x²-y²	-20.437
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	4.824	0.000	0.000
y	0.000	38.064	0.000
z	0.000	0.000	21.235

<r²> (average value of r²) Å²

<r²>	801.756
(<r²>)^1/2	28.315

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B3LYP/3-21G

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)