CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-539.727083
Energy at 298.15K	-539.737424
HF Energy	-539.727083
Nuclear repulsion energy	768.064374

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3194	3075	0.00
2	A_g	3170	3052	0.00
3	A_g	3163	3044	0.00
4	A_g	1594	1535	0.00
5	A_g	1521	1464	0.00
6	A_g	1427	1374	0.00
7	A_g	1291	1243	0.00
8	A_g	1192	1148	0.00
9	A_g	1033	994	0.00
10	A_g	766	737	0.00
11	A_g	644	620	0.00
12	A_g	399	384	0.00
13	A_u	999	962	0.00
14	A_u	876	844	0.00
15	A_u	768	740	0.00
16	A_u	510	491	0.00
17	A_u	122	117	0.00
18	B_1g	979	943	0.00
19	B_1g	775	746	0.00
20	B_1g	489	471	0.00
21	B_1g	237	228	0.00
22	B_1u	3182	3063	57.14
23	B_1u	3165	3047	11.89
24	B_1u	3161	3043	7.43
25	B_1u	1670	1608	5.16
26	B_1u	1491	1436	1.53
27	B_1u	1344	1293	4.59
28	B_1u	1296	1248	5.34
29	B_1u	1176	1132	6.41
30	B_1u	924	889	1.82
31	B_1u	664	639	0.64
32	B_1u	236	227	1.40
33	B_2g	1000	962	0.00
34	B_2g	932	897	0.00
35	B_2g	853	821	0.00
36	B_2g	795	765	0.00
37	B_2g	596	574	0.00
38	B_2g	271	260	0.00
39	B_2u	3194	3074	50.23
40	B_2u	3169	3051	0.01
41	B_2u	1581	1522	6.52
42	B_2u	1488	1433	1.62
43	B_2u	1415	1362	1.31
44	B_2u	1378	1326	3.99
45	B_2u	1191	1147	1.51
46	B_2u	1160	1117	1.46
47	B_2u	1028	990	7.32
48	B_2u	823	792	0.11
49	B_2u	619	596	8.32
50	B_3g	3182	3063	0.00
51	B_3g	3164	3046	0.00
52	B_3g	1667	1605	0.00
53	B_3g	1625	1565	0.00
54	B_3g	1421	1368	0.00
55	B_3g	1299	1250	0.00
56	B_3g	1214	1168	0.00
57	B_3g	1129	1087	0.00
58	B_3g	934	899	0.00
59	B_3g	537	517	0.00
60	B_3g	396	382	0.00
61	B_3u	985	948	7.26
62	B_3u	913	879	51.32
63	B_3u	746	719	83.51
64	B_3u	484	466	25.53
65	B_3u	391	377	0.02
66	B_3u	91	88	1.29

Unscaled Zero Point Vibrational Energy (zpe) 42565.4 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 40973.4 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/Def2TZVPP

A	B	C
0.07207	0.01515	0.01252

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.470	1.401
C2	3.646	0.710
C3	3.646	-0.710
C4	2.470	-1.401
C5	-2.470	-1.401
C6	-3.646	-0.710
C7	-3.646	0.710
C8	-2.470	1.401
C9	0.000	1.398
C10	0.000	-1.398
C11	1.219	0.720
C12	1.219	-0.720
C13	-1.219	-0.720
C14	-1.219	0.720
H15	2.470	2.484
H16	4.588	1.242
H17	4.588	-1.242
H18	2.470	-2.484
H19	-2.470	-2.484
H20	-4.588	-1.242
H21	-4.588	1.242
H22	-2.470	2.484
H23	0.000	2.482
H24	0.000	-2.482

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		1.3642	2.4165	2.8025	5.6792	6.4697	6.1546	4.9396	2.4698	3.7334	1.4243	2.4621	4.2552	3.7514	1.0826	2.1240	3.3870	3.8851	6.2848	7.5363	7.0594	5.0574	2.6959	4.6020
C2	1.3642		1.4196	2.4165	6.4697	7.4286	7.2917	6.1546	3.7103	4.2115	2.4267	2.8164	5.0706	4.8650	2.1281	1.0819	2.1671	3.4031	6.8998	8.4618	8.2508	6.3683	4.0537	4.8455
C3	2.4165	1.4196		1.3642	6.1546	7.2917	7.4286	6.4697	4.2115	3.7103	2.8164	2.4267	4.8650	5.0706	3.4031	2.1671	1.0819	2.1281	6.3683	8.2508	8.4618	6.8998	4.8455	4.0537
C4	2.8025	2.4165	1.3642		4.9396	6.1546	6.4697	5.6792	3.7334	2.4698	2.4621	1.4243	3.7514	4.2552	3.8851	3.3870	2.1240	1.0826	5.0574	7.0594	7.5363	6.2848	4.6020	2.6959
C5	5.6792	6.4697	6.1546	4.9396		1.3642	2.4165	2.8025	3.7334	2.4698	4.2552	3.7514	1.4243	2.4621	6.2848	7.5363	7.0594	5.0574	1.0826	2.1240	3.3870	3.8851	4.6020	2.6959
C6	6.4697	7.4286	7.2917	6.1546	1.3642		1.4196	2.4165	4.2115	3.7103	5.0706	4.8650	2.4267	2.8164	6.8998	8.4618	8.2508	6.3683	2.1281	1.0819	2.1671	3.4031	4.8455	4.0537
C7	6.1546	7.2917	7.4286	6.4697	2.4165	1.4196		1.3642	3.7103	4.2115	4.8650	5.0706	2.8164	2.4267	6.3683	8.2508	8.4618	6.8998	3.4031	2.1671	1.0819	2.1281	4.0537	4.8455
C8	4.9396	6.1546	6.4697	5.6792	2.8025	2.4165	1.3642		2.4698	3.7334	3.7514	4.2552	2.4621	1.4243	5.0574	7.0594	7.5363	6.2848	3.8851	3.3870	2.1240	1.0826	2.6959	4.6020
C9	2.4698	3.7103	4.2115	3.7334	3.7334	4.2115	3.7103	2.4698		2.7969	1.3954	2.4439	2.4439	1.3954	2.6983	4.5905	5.2933	4.6016	4.6016	5.2933	4.5905	2.6983	1.0834	3.8803
C10	3.7334	4.2115	3.7103	2.4698	2.4698	3.7103	4.2115	3.7334	2.7969		2.4439	1.3954	1.3954	2.4439	4.6016	5.2933	4.5905	2.6983	2.6983	4.5905	5.2933	4.6016	3.8803	1.0834
C11	1.4243	2.4267	2.8164	2.4621	4.2552	5.0706	4.8650	3.7514	1.3954	2.4439		1.4392	2.8314	2.4383	2.1629	3.4089	3.8981	3.4391	4.8862	6.1293	5.8304	4.0896	2.1429	3.4258
C12	2.4621	2.8164	2.4267	1.4243	3.7514	4.8650	5.0706	4.2552	2.4439	1.3954	1.4392		2.4383	2.8314	3.4391	3.8981	3.4089	2.1629	4.0896	5.8304	6.1293	4.8862	3.4258	2.1429
C13	4.2552	5.0706	4.8650	3.7514	1.4243	2.4267	2.8164	2.4621	2.4439	1.3954	2.8314	2.4383		1.4392	4.8862	6.1293	5.8304	4.0896	2.1629	3.4089	3.8981	3.4391	3.4258	2.1429
C14	3.7514	4.8650	5.0706	4.2552	2.4621	2.8164	2.4267	1.4243	1.3954	2.4439	2.4383	2.8314	1.4392		4.0896	5.8304	6.1293	4.8862	3.4391	3.8981	3.4089	2.1629	2.1429	3.4258
H15	1.0826	2.1281	3.4031	3.8851	6.2848	6.8998	6.3683	5.0574	2.6983	4.6016	2.1629	3.4391	4.8862	4.0896		2.4548	4.2854	4.9677	7.0063	7.9812	7.1666	4.9407	2.4704	5.5463
H16	2.1240	1.0819	2.1671	3.3870	7.5363	8.4618	8.2508	7.0594	4.5905	5.2933	3.4089	3.8981	6.1293	5.8304	2.4548		2.4838	4.2854	7.9812	9.5058	9.1756	7.1666	4.7524	5.9088
H17	3.3870	2.1671	1.0819	2.1240	7.0594	8.2508	8.4618	7.5363	5.2933	4.5905	3.8981	3.4089	5.8304	6.1293	4.2854	2.4838		2.4548	7.1666	9.1756	9.5058	7.9812	5.9088	4.7524
H18	3.8851	3.4031	2.1281	1.0826	5.0574	6.3683	6.8998	6.2848	4.6016	2.6983	3.4391	2.1629	4.0896	4.8862	4.9677	4.2854	2.4548		4.9407	7.1666	7.9812	7.0063	5.5463	2.4704
H19	6.2848	6.8998	6.3683	5.0574	1.0826	2.1281	3.4031	3.8851	4.6016	2.6983	4.8862	4.0896	2.1629	3.4391	7.0063	7.9812	7.1666	4.9407		2.4548	4.2854	4.9677	5.5463	2.4704
H20	7.5363	8.4618	8.2508	7.0594	2.1240	1.0819	2.1671	3.3870	5.2933	4.5905	6.1293	5.8304	3.4089	3.8981	7.9812	9.5058	9.1756	7.1666	2.4548		2.4838	4.2854	5.9088	4.7524
H21	7.0594	8.2508	8.4618	7.5363	3.3870	2.1671	1.0819	2.1240	4.5905	5.2933	5.8304	6.1293	3.8981	3.4089	7.1666	9.1756	9.5058	7.9812	4.2854	2.4838		2.4548	4.7524	5.9088
H22	5.0574	6.3683	6.8998	6.2848	3.8851	3.4031	2.1281	1.0826	2.6983	4.6016	4.0896	4.8862	3.4391	2.1629	4.9407	7.1666	7.9812	7.0063	4.9677	4.2854	2.4548		2.4704	5.5463
H23	2.6959	4.0537	4.8455	4.6020	4.6020	4.8455	4.0537	2.6959	1.0834	3.8803	2.1429	3.4258	3.4258	2.1429	2.4704	4.7524	5.9088	5.5463	5.5463	5.9088	4.7524	2.4704		4.9638
H24	4.6020	4.8455	4.0537	2.6959	2.6959	4.0537	4.8455	4.6020	3.8803	1.0834	3.4258	2.1429	2.1429	3.4258	5.5463	5.9088	4.7524	2.4704	2.4704	4.7524	5.9088	5.5463	4.9638

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.453	C1	C2	H16	120.084
C1	C11	C9	122.299	C1	C11	C12	118.591
C2	C1	C11	120.956	C2	C1	H15	120.424
C2	C3	C4	120.453	C2	C3	H17	119.462
C3	C2	H16	119.462	C3	C4	C12	120.956
C3	C4	H18	120.424	C4	C3	H17	120.084
C4	C12	C10	122.299	C4	C12	C11	118.591
C5	C6	C7	120.453	C5	C6	H20	120.084
C5	C13	C10	122.299	C5	C13	C14	118.591
C6	C5	C13	120.956	C6	C5	H19	120.424
C6	C7	C8	120.453	C6	C7	H21	119.462
C7	C6	H20	119.462	C7	C8	C14	120.956
C7	C8	H22	120.424	C8	C7	H21	120.084
C8	C14	C9	122.299	C8	C14	C13	118.591
C9	C11	C12	119.110	C9	C14	C13	119.110
C10	C12	C11	119.110	C10	C13	C14	119.110
C11	C1	H15	118.621	C11	C9	C14	121.780
C11	C9	H23	119.110	C12	C4	H18	118.621
C12	C10	C13	121.780	C12	C10	H24	119.110
C13	C5	H19	118.621	C13	C10	H24	119.110
C14	C8	H22	118.621	C14	C9	H23	119.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.130
2	C	-0.119
3	C	-0.119
4	C	-0.130
5	C	-0.130
6	C	-0.119
7	C	-0.119
8	C	-0.130
9	C	-0.049
10	C	-0.049
11	C	-0.020
12	C	-0.020
13	C	-0.020
14	C	-0.020
15	H	0.115
16	H	0.125
17	H	0.125
18	H	0.115
19	H	0.115
20	H	0.125
21	H	0.125
22	H	0.115
23	H	0.106
24	H	0.106

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	-87.949	0.000	0.000
y	0.000	-71.974	0.000
z	0.000	0.000	-72.317

Traceless
	x	y	z
x	-15.803	0.000	0.000
y	0.000	8.159	0.000
z	0.000	0.000	7.644

Polar
3z²-r²	15.288
x²-y²	-15.975
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	11.698	0.000	0.000
y	0.000	42.673	0.000
z	0.000	0.000	24.088

<r²> (average value of r²) Å²

<r²>	796.868
(<r²>)^1/2	28.229

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)