CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-539.332507
Energy at 298.15K	-539.342375
HF Energy	-539.332507
Nuclear repulsion energy	765.076947

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3141	3096	0.00
2	A_g	3117	3072	0.00
3	A_g	3109	3064	0.00
4	A_g	1553	1530	0.00
5	A_g	1489	1467	0.00
6	A_g	1398	1378	0.00
7	A_g	1273	1255	0.00
8	A_g	1172	1155	0.00
9	A_g	1017	1002	0.00
10	A_g	753	742	0.00
11	A_g	633	624	0.00
12	A_g	395	389	0.00
13	A_u	943	929	0.00
14	A_u	826	814	0.00
15	A_u	695	685	0.00
16	A_u	475	468	0.00
17	A_u	111	110	0.00
18	B_1g	915	902	0.00
19	B_1g	739	729	0.00
20	B_1g	462	455	0.00
21	B_1g	224	220	0.00
22	B_1u	3129	3084	74.19
23	B_1u	3112	3067	18.19
24	B_1u	3107	3062	10.63
25	B_1u	1628	1605	4.57
26	B_1u	1459	1438	1.68
27	B_1u	1315	1296	5.04
28	B_1u	1270	1252	6.19
29	B_1u	1153	1137	7.43
30	B_1u	905	892	1.48
31	B_1u	654	644	0.32
32	B_1u	232	229	1.32
33	B_2g	941	928	0.00
34	B_2g	852	839	0.00
35	B_2g	813	801	0.00
36	B_2g	697	687	0.00
37	B_2g	551	543	0.00
38	B_2g	253	249	0.00
39	B_2u	3141	3096	68.94
40	B_2u	3115	3071	0.02
41	B_2u	1544	1521	5.87
42	B_2u	1456	1435	1.68
43	B_2u	1388	1368	0.82
44	B_2u	1372	1352	4.45
45	B_2u	1171	1154	2.22
46	B_2u	1155	1138	0.73
47	B_2u	1013	998	8.22
48	B_2u	812	800	0.14
49	B_2u	610	602	7.89
50	B_3g	3129	3083	0.00
51	B_3g	3111	3066	0.00
52	B_3g	1624	1600	0.00
53	B_3g	1587	1564	0.00
54	B_3g	1389	1369	0.00
55	B_3g	1273	1255	0.00
56	B_3g	1191	1174	0.00
57	B_3g	1108	1092	0.00
58	B_3g	916	903	0.00
59	B_3g	529	521	0.00
60	B_3g	391	385	0.00
61	B_3u	916	903	3.01
62	B_3u	850	838	57.61
63	B_3u	710	700	80.13
64	B_3u	453	447	19.70
65	B_3u	368	363	0.00
66	B_3u	83	82	1.25

Unscaled Zero Point Vibrational Energy (zpe) 41456.3 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 40859.4 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 B97D3/TZVP

A	B	C
0.07146	0.01505	0.01243

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

Geometric Data calculated at B97D3/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.478	1.407
C2	3.661	0.712
C3	3.661	-0.712
C4	2.478	-1.407
C5	-2.478	-1.407
C6	-3.661	-0.712
C7	-3.661	0.712
C8	-2.478	1.407
C9	0.000	1.406
C10	0.000	-1.406
C11	1.224	0.724
C12	1.224	-0.724
C13	-1.224	-0.724
C14	-1.224	0.724
H15	2.476	2.496
H16	4.608	1.246
H17	4.608	-1.246
H18	2.476	-2.496
H19	-2.476	-2.496
H20	-4.608	-1.246
H21	-4.608	1.246
H22	-2.476	2.496
H23	0.000	2.494
H24	0.000	-2.494

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		1.3725	2.4273	2.8148	5.6993	6.4945	6.1782	4.9557	2.4778	3.7487	1.4278	2.4728	4.2717	3.7645	1.0882	2.1364	3.4030	3.9030	6.3069	7.5666	7.0879	5.0723	2.7058	4.6222
C2	1.3725		1.4238	2.4273	6.4945	7.4594	7.3222	6.1782	3.7262	4.2294	2.4370	2.8286	5.0919	4.8853	2.1413	1.0874	2.1752	3.4193	6.9251	8.4980	8.2866	6.3914	4.0720	4.8667
C3	2.4273	1.4238		1.3725	6.1782	7.3222	7.4594	6.4945	4.2294	3.7262	2.8286	2.4370	4.8853	5.0919	3.4193	2.1752	1.0874	2.1413	6.3914	8.2866	8.4980	6.9251	4.8667	4.0720
C4	2.8148	2.4273	1.3725		4.9557	6.1782	6.4945	5.6993	3.7487	2.4778	2.4728	1.4278	3.7645	4.2717	3.9030	3.4030	2.1364	1.0882	5.0723	7.0879	7.5666	6.3069	4.6222	2.7058
C5	5.6993	6.4945	6.1782	4.9557		1.3725	2.4273	2.8148	3.7487	2.4778	4.2717	3.7645	1.4278	2.4728	6.3069	7.5666	7.0879	5.0723	1.0882	2.1364	3.4030	3.9030	4.6222	2.7058
C6	6.4945	7.4594	7.3222	6.1782	1.3725		1.4238	2.4273	4.2294	3.7262	5.0919	4.8853	2.4370	2.8286	6.9251	8.4980	8.2866	6.3914	2.1413	1.0874	2.1752	3.4193	4.8667	4.0720
C7	6.1782	7.3222	7.4594	6.4945	2.4273	1.4238		1.3725	3.7262	4.2294	4.8853	5.0919	2.8286	2.4370	6.3914	8.2866	8.4980	6.9251	3.4193	2.1752	1.0874	2.1413	4.0720	4.8667
C8	4.9557	6.1782	6.4945	5.6993	2.8148	2.4273	1.3725		2.4778	3.7487	3.7645	4.2717	2.4728	1.4278	5.0723	7.0879	7.5666	6.3069	3.9030	3.4030	2.1364	1.0882	2.7058	4.6222
C9	2.4778	3.7262	4.2294	3.7487	3.7487	4.2294	3.7262	2.4778		2.8112	1.4011	2.4564	2.4564	1.4011	2.7056	4.6110	5.3168	4.6208	4.6208	5.3168	4.6110	2.7056	1.0889	3.9001
C10	3.7487	4.2294	3.7262	2.4778	2.4778	3.7262	4.2294	3.7487	2.8112		2.4564	1.4011	1.4011	2.4564	4.6208	5.3168	4.6110	2.7056	2.7056	4.6110	5.3168	4.6208	3.9001	1.0889
C11	1.4278	2.4370	2.8286	2.4728	4.2717	5.0919	4.8853	3.7645	1.4011	2.4564		1.4482	2.8445	2.4483	2.1694	3.4241	3.9159	3.4546	4.9051	6.1562	5.8557	4.1027	2.1524	3.4435
C12	2.4728	2.8286	2.4370	1.4278	3.7645	4.8853	5.0919	4.2717	2.4564	1.4011	1.4482		2.4483	2.8445	3.4546	3.9159	3.4241	2.1694	4.1027	5.8557	6.1562	4.9051	3.4435	2.1524
C13	4.2717	5.0919	4.8853	3.7645	1.4278	2.4370	2.8286	2.4728	2.4564	1.4011	2.8445	2.4483		1.4482	4.9051	6.1562	5.8557	4.1027	2.1694	3.4241	3.9159	3.4546	3.4435	2.1524
C14	3.7645	4.8853	5.0919	4.2717	2.4728	2.8286	2.4370	1.4278	1.4011	2.4564	2.4483	2.8445	1.4482		4.1027	5.8557	6.1562	4.9051	3.4546	3.9159	3.4241	2.1694	2.1524	3.4435
H15	1.0882	2.1413	3.4193	3.9030	6.3069	6.9251	6.3914	5.0723	2.7056	4.6208	2.1694	3.4546	4.9051	4.1027		2.4710	4.3065	4.9912	7.0314	8.0120	7.1938	4.9527	2.4763	5.5707
H16	2.1364	1.0874	2.1752	3.4030	7.5666	8.4980	8.2866	7.0879	4.6110	5.3168	3.4241	3.9159	6.1562	5.8557	2.4710		2.4925	4.3065	8.0120	9.5475	9.2164	7.1938	4.7743	5.9354
H17	3.4030	2.1752	1.0874	2.1364	7.0879	8.2866	8.4980	7.5666	5.3168	4.6110	3.9159	3.4241	5.8557	6.1562	4.3065	2.4925		2.4710	7.1938	9.2164	9.5475	8.0120	5.9354	4.7743
H18	3.9030	3.4193	2.1413	1.0882	5.0723	6.3914	6.9251	6.3069	4.6208	2.7056	3.4546	2.1694	4.1027	4.9051	4.9912	4.3065	2.4710		4.9527	7.1938	8.0120	7.0314	5.5707	2.4763
H19	6.3069	6.9251	6.3914	5.0723	1.0882	2.1413	3.4193	3.9030	4.6208	2.7056	4.9051	4.1027	2.1694	3.4546	7.0314	8.0120	7.1938	4.9527		2.4710	4.3065	4.9912	5.5707	2.4763
H20	7.5666	8.4980	8.2866	7.0879	2.1364	1.0874	2.1752	3.4030	5.3168	4.6110	6.1562	5.8557	3.4241	3.9159	8.0120	9.5475	9.2164	7.1938	2.4710		2.4925	4.3065	5.9354	4.7743
H21	7.0879	8.2866	8.4980	7.5666	3.4030	2.1752	1.0874	2.1364	4.6110	5.3168	5.8557	6.1562	3.9159	3.4241	7.1938	9.2164	9.5475	8.0120	4.3065	2.4925		2.4710	4.7743	5.9354
H22	5.0723	6.3914	6.9251	6.3069	3.9030	3.4193	2.1413	1.0882	2.7056	4.6208	4.1027	4.9051	3.4546	2.1694	4.9527	7.1938	8.0120	7.0314	4.9912	4.3065	2.4710		2.4763	5.5707
H23	2.7058	4.0720	4.8667	4.6222	4.6222	4.8667	4.0720	2.7058	1.0889	3.9001	2.1524	3.4435	3.4435	2.1524	2.4763	4.7743	5.9354	5.5707	5.5707	5.9354	4.7743	2.4763		4.9890
H24	4.6222	4.8667	4.0720	2.7058	2.7058	4.0720	4.8667	4.6222	3.9001	1.0889	3.4435	2.1524	2.1524	3.4435	5.5707	5.9354	4.7743	2.4763	2.4763	4.7743	5.9354	5.5707	4.9890

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.445	C1	C2	H16	120.124
C1	C11	C9	122.302	C1	C11	C12	118.592
C2	C1	C11	120.963	C2	C1	H15	120.524
C2	C3	C4	120.445	C2	C3	H17	119.431
C3	C2	H16	119.431	C3	C4	C12	120.963
C3	C4	H18	120.524	C4	C3	H17	120.124
C4	C12	C10	122.302	C4	C12	C11	118.592
C5	C6	C7	120.445	C5	C6	H20	120.124
C5	C13	C10	122.302	C5	C13	C14	118.592
C6	C5	C13	120.963	C6	C5	H19	120.524
C6	C7	C8	120.445	C6	C7	H21	119.431
C7	C6	H20	119.431	C7	C8	C14	120.963
C7	C8	H22	120.524	C8	C7	H21	120.124
C8	C14	C9	122.302	C8	C14	C13	118.592
C9	C11	C12	119.106	C9	C14	C13	119.106
C10	C12	C11	119.106	C10	C13	C14	119.106
C11	C1	H15	118.512	C11	C9	C14	121.788
C11	C9	H23	119.106	C12	C4	H18	118.512
C12	C10	C13	121.788	C12	C10	H24	119.106
C13	C5	H19	118.512	C13	C10	H24	119.106
C14	C8	H22	118.512	C14	C9	H23	119.106

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.200
2	C	-0.051
3	C	-0.051
4	C	-0.200
5	C	-0.200
6	C	-0.051
7	C	-0.051
8	C	-0.200
9	C	-0.273
10	C	-0.273
11	C	0.203
12	C	0.203
13	C	0.203
14	C	0.203
15	H	0.072
16	H	0.079
17	H	0.079
18	H	0.072
19	H	0.072
20	H	0.079
21	H	0.079
22	H	0.072
23	H	0.067
24	H	0.067

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	-87.835	0.000	0.000
y	0.000	-71.395	0.000
z	0.000	0.000	-71.642

Traceless
	x	y	z
x	-16.317	0.000	0.000
y	0.000	8.343	0.000
z	0.000	0.000	7.973

Polar
3z²-r²	15.947
x²-y²	-16.440
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	11.349	0.000	0.000
y	0.000	43.711	0.000
z	0.000	0.000	24.297

<r²> (average value of r²) Å²

<r²>	802.106
(<r²>)^1/2	28.321

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B97D3/TZVP

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)