CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-536.375045
Energy at 298.15K	-536.385596
HF Energy	-536.375045
Nuclear repulsion energy	767.121047

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3255	3085	0.00
2	A_g	3226	3057	0.00
3	A_g	3218	3050	0.00
4	A_g	1623	1538	0.00
5	A_g	1544	1464	0.00
6	A_g	1454	1378	0.00
7	A_g	1314	1245	0.00
8	A_g	1252	1187	0.00
9	A_g	1042	988	0.00
10	A_g	780	740	0.00
11	A_g	671	636	0.00
12	A_g	410	388	0.00
13	A_u	1053	998	0.00
14	A_u	894	847	0.00
15	A_u	786	745	0.00
16	A_u	518	491	0.00
17	A_u	123	117	0.00
18	B_1g	1018	965	0.00
19	B_1g	791	750	0.00
20	B_1g	491	466	0.00
21	B_1g	236	224	0.00
22	B_1u	3241	3072	32.52
23	B_1u	3221	3053	3.89
24	B_1u	3216	3048	5.88
25	B_1u	1707	1618	11.34
26	B_1u	1520	1441	3.18
27	B_1u	1375	1304	2.70
28	B_1u	1334	1265	10.91
29	B_1u	1222	1158	7.45
30	B_1u	957	907	1.89
31	B_1u	683	648	0.63
32	B_1u	243	230	1.38
33	B_2g	1054	999	0.00
34	B_2g	958	908	0.00
35	B_2g	870	825	0.00
36	B_2g	811	768	0.00
37	B_2g	619	586	0.00
38	B_2g	276	261	0.00
39	B_2u	3255	3085	35.99
40	B_2u	3225	3057	0.36
41	B_2u	1608	1524	5.61
42	B_2u	1523	1443	7.16
43	B_2u	1450	1374	0.14
44	B_2u	1376	1305	8.55
45	B_2u	1235	1170	0.71
46	B_2u	1176	1115	5.15
47	B_2u	1035	981	3.94
48	B_2u	830	786	0.04
49	B_2u	644	611	7.96
50	B_3g	3241	3072	0.00
51	B_3g	3221	3053	0.00
52	B_3g	1708	1619	0.00
53	B_3g	1659	1572	0.00
54	B_3g	1463	1387	0.00
55	B_3g	1351	1281	0.00
56	B_3g	1261	1195	0.00
57	B_3g	1150	1090	0.00
58	B_3g	967	917	0.00
59	B_3g	560	531	0.00
60	B_3g	414	393	0.00
61	B_3u	1024	971	9.15
62	B_3u	933	884	91.53
63	B_3u	756	717	109.83
64	B_3u	483	458	32.87
65	B_3u	393	372	0.08
66	B_3u	91	86	1.88

Unscaled Zero Point Vibrational Energy (zpe) 43519.1 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 41247.4 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 wB97X-D/3-21G*

A	B	C
0.07179	0.01513	0.01250

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.473	1.404
C2	3.648	0.712
C3	3.648	-0.712
C4	2.473	-1.404
C5	-2.473	-1.404
C6	-3.648	-0.712
C7	-3.648	0.712
C8	-2.473	1.404
C9	0.000	1.401
C10	0.000	-1.401
C11	1.219	0.719
C12	1.219	-0.719
C13	-1.219	-0.719
C14	-1.219	0.719
H15	2.473	2.488
H16	4.592	1.244
H17	4.592	-1.244
H18	2.473	-2.488
H19	-2.473	-2.488
H20	-4.592	-1.244
H21	-4.592	1.244
H22	-2.473	2.488
H23	0.000	2.486
H24	0.000	-2.486

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		1.3637	2.4207	2.8086	5.6883	6.4771	6.1606	4.9466	2.4733	3.7398	1.4295	2.4664	4.2591	3.7550	1.0841	2.1247	3.3911	3.8927	6.2942	7.5451	7.0671	5.0635	2.6995	4.6099
C2	1.3637		1.4243	2.4207	6.4771	7.4343	7.2966	6.1606	3.7127	4.2160	2.4297	2.8199	5.0730	4.8669	2.1300	1.0830	2.1714	3.4096	6.9073	8.4691	8.2573	6.3736	4.0566	4.8516
C3	2.4207	1.4243		1.3637	6.1606	7.2966	7.4343	6.4771	4.2160	3.7127	2.8199	2.4297	4.8669	5.0730	3.4096	2.1714	1.0830	2.1300	6.3736	8.2573	8.4691	6.9073	4.8516	4.0566
C4	2.8086	2.4207	1.3637		4.9466	6.1606	6.4771	5.6883	3.7398	2.4733	2.4664	1.4295	3.7550	4.2591	3.8927	3.3911	2.1247	1.0841	5.0635	7.0671	7.5451	6.2942	4.6099	2.6995
C5	5.6883	6.4771	6.1606	4.9466		1.3637	2.4207	2.8086	3.7398	2.4733	4.2591	3.7550	1.4295	2.4664	6.2942	7.5451	7.0671	5.0635	1.0841	2.1247	3.3911	3.8927	4.6099	2.6995
C6	6.4771	7.4343	7.2966	6.1606	1.3637		1.4243	2.4207	4.2160	3.7127	5.0730	4.8669	2.4297	2.8199	6.9073	8.4691	8.2573	6.3736	2.1300	1.0830	2.1714	3.4096	4.8516	4.0566
C7	6.1606	7.2966	7.4343	6.4771	2.4207	1.4243		1.3637	3.7127	4.2160	4.8669	5.0730	2.8199	2.4297	6.3736	8.2573	8.4691	6.9073	3.4096	2.1714	1.0830	2.1300	4.0566	4.8516
C8	4.9466	6.1606	6.4771	5.6883	2.8086	2.4207	1.3637		2.4733	3.7398	3.7550	4.2591	2.4664	1.4295	5.0635	7.0671	7.5451	6.2942	3.8927	3.3911	2.1247	1.0841	2.6995	4.6099
C9	2.4733	3.7127	4.2160	3.7398	3.7398	4.2160	3.7127	2.4733		2.8017	1.3963	2.4453	2.4453	1.3963	2.7014	4.5946	5.2989	4.6088	4.6088	5.2989	4.5946	2.7014	1.0851	3.8868
C10	3.7398	4.2160	3.7127	2.4733	2.4733	3.7127	4.2160	3.7398	2.8017		2.4453	1.3963	1.3963	2.4453	4.6088	5.2989	4.5946	2.7014	2.7014	4.5946	5.2989	4.6088	3.8868	1.0851
C11	1.4295	2.4297	2.8199	2.4664	4.2591	5.0730	4.8669	3.7550	1.3963	2.4453		1.4384	2.8301	2.4373	2.1686	3.4138	3.9027	3.4441	4.8903	6.1331	5.8342	4.0935	2.1463	3.4290
C12	2.4664	2.8199	2.4297	1.4295	3.7550	4.8669	5.0730	4.2591	2.4453	1.3963	1.4384		2.4373	2.8301	3.4441	3.9027	3.4138	2.1686	4.0935	5.8342	6.1331	4.8903	3.4290	2.1463
C13	4.2591	5.0730	4.8669	3.7550	1.4295	2.4297	2.8199	2.4664	2.4453	1.3963	2.8301	2.4373		1.4384	4.8903	6.1331	5.8342	4.0935	2.1686	3.4138	3.9027	3.4441	3.4290	2.1463
C14	3.7550	4.8669	5.0730	4.2591	2.4664	2.8199	2.4297	1.4295	1.3963	2.4453	2.4373	2.8301	1.4384		4.0935	5.8342	6.1331	4.8903	3.4441	3.9027	3.4138	2.1686	2.1463	3.4290
H15	1.0841	2.1300	3.4096	3.8927	6.2942	6.9073	6.3736	5.0635	2.7014	4.6088	2.1686	3.4441	4.8903	4.0935		2.4577	4.2916	4.9768	7.0162	7.9898	7.1736	4.9456	2.4728	5.5551
H16	2.1247	1.0830	2.1714	3.3911	7.5451	8.4691	8.2573	7.0671	4.5946	5.2989	3.4138	3.9027	6.1331	5.8342	2.4577		2.4870	4.2916	7.9898	9.5146	9.1838	7.1736	4.7570	5.9156
H17	3.3911	2.1714	1.0830	2.1247	7.0671	8.2573	8.4691	7.5451	5.2989	4.5946	3.9027	3.4138	5.8342	6.1331	4.2916	2.4870		2.4577	7.1736	9.1838	9.5146	7.9898	5.9156	4.7570
H18	3.8927	3.4096	2.1300	1.0841	5.0635	6.3736	6.9073	6.2942	4.6088	2.7014	3.4441	2.1686	4.0935	4.8903	4.9768	4.2916	2.4577		4.9456	7.1736	7.9898	7.0162	5.5551	2.4728
H19	6.2942	6.9073	6.3736	5.0635	1.0841	2.1300	3.4096	3.8927	4.6088	2.7014	4.8903	4.0935	2.1686	3.4441	7.0162	7.9898	7.1736	4.9456		2.4577	4.2916	4.9768	5.5551	2.4728
H20	7.5451	8.4691	8.2573	7.0671	2.1247	1.0830	2.1714	3.3911	5.2989	4.5946	6.1331	5.8342	3.4138	3.9027	7.9898	9.5146	9.1838	7.1736	2.4577		2.4870	4.2916	5.9156	4.7570
H21	7.0671	8.2573	8.4691	7.5451	3.3911	2.1714	1.0830	2.1247	4.5946	5.2989	5.8342	6.1331	3.9027	3.4138	7.1736	9.1838	9.5146	7.9898	4.2916	2.4870		2.4577	4.7570	5.9156
H22	5.0635	6.3736	6.9073	6.2942	3.8927	3.4096	2.1300	1.0841	2.7014	4.6088	4.0935	4.8903	3.4441	2.1686	4.9456	7.1736	7.9898	7.0162	4.9768	4.2916	2.4577		2.4728	5.5551
H23	2.6995	4.0566	4.8516	4.6099	4.6099	4.8516	4.0566	2.6995	1.0851	3.8868	2.1463	3.4290	3.4290	2.1463	2.4728	4.7570	5.9156	5.5551	5.5551	5.9156	4.7570	2.4728		4.9719
H24	4.6099	4.8516	4.0566	2.6995	2.6995	4.0566	4.8516	4.6099	3.8868	1.0851	3.4290	2.1463	2.1463	3.4290	5.5551	5.9156	4.7570	2.4728	2.4728	4.7570	5.9156	5.5551	4.9719

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.500	C1	C2	H16	120.116
C1	C11	C9	122.145	C1	C11	C12	118.635
C2	C1	C11	120.865	C2	C1	H15	120.528
C2	C3	C4	120.500	C2	C3	H17	119.384
C3	C2	H16	119.384	C3	C4	C12	120.865
C3	C4	H18	120.528	C4	C3	H17	120.116
C4	C12	C10	122.145	C4	C12	C11	118.635
C5	C6	C7	120.500	C5	C6	H20	120.116
C5	C13	C10	122.145	C5	C13	C14	118.635
C6	C5	C13	120.865	C6	C5	H19	120.528
C6	C7	C8	120.500	C6	C7	H21	119.384
C7	C6	H20	119.384	C7	C8	C14	120.865
C7	C8	H22	120.528	C8	C7	H21	120.116
C8	C14	C9	122.145	C8	C14	C13	118.635
C9	C11	C12	119.220	C9	C14	C13	119.220
C10	C12	C11	119.220	C10	C13	C14	119.220
C11	C1	H15	118.608	C11	C9	C14	121.560
C11	C9	H23	119.220	C12	C4	H18	118.608
C12	C10	C13	121.560	C12	C10	H24	119.220
C13	C5	H19	118.608	C13	C10	H24	119.220
C14	C8	H22	118.608	C14	C9	H23	119.220

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.204
2	C	-0.220
3	C	-0.220
4	C	-0.204
5	C	-0.204
6	C	-0.220
7	C	-0.220
8	C	-0.204
9	C	-0.214
10	C	-0.214
11	C	-0.015
12	C	-0.015
13	C	-0.015
14	C	-0.015
15	H	0.218
16	H	0.222
17	H	0.222
18	H	0.218
19	H	0.218
20	H	0.222
21	H	0.222
22	H	0.218
23	H	0.213
24	H	0.213

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	-89.593	0.000	0.000
y	0.000	-67.450	0.000
z	0.000	0.000	-68.282

Traceless
	x	y	z
x	-21.727	0.000	0.000
y	0.000	11.488	0.000
z	0.000	0.000	10.239

Polar
3z²-r²	20.479
x²-y²	-22.143
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	4.800	0.000	0.000
y	0.000	36.215	0.000
z	0.000	0.000	20.882

<r²> (average value of r²) Å²

<r²>	796.957
(<r²>)^1/2	28.230

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: wB97X-D/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)