CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-539.339162
Energy at 298.15K	-539.349445
HF Energy	-539.339162
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3246	3079	0.00
2	A_g	3219	3053	0.00
3	A_g	3209	3044	0.00
4	A_g	1650	1565	0.00
5	A_g	1550	1470	0.00
6	A_g	1482	1406	0.00
7	A_g	1315	1247	0.00
8	A_g	1213	1151	0.00
9	A_g	1049	995	0.00
10	A_g	779	739	0.00
11	A_g	645	612	0.00
12	A_g	402	381	0.00
13	A_u	1008	956	0.00
14	A_u	876	831	0.00
15	A_u	765	726	0.00
16	A_u	510	484	0.00
17	A_u	121	115	0.00
18	B_1g	978	928	0.00
19	B_1g	779	739	0.00
20	B_1g	487	462	0.00
21	B_1g	236	224	0.00
22	B_1u	3233	3067	62.50
23	B_1u	3214	3048	9.85
24	B_1u	3207	3042	17.30
25	B_1u	1727	1638	7.04
26	B_1u	1517	1439	1.16
27	B_1u	1364	1294	5.67
28	B_1u	1303	1236	7.34
29	B_1u	1196	1134	6.50
30	B_1u	924	876	1.92
31	B_1u	665	631	1.07
32	B_1u	236	224	1.32
33	B_2g	1009	957	0.00
34	B_2g	928	881	0.00
35	B_2g	853	809	0.00
36	B_2g	788	747	0.00
37	B_2g	596	566	0.00
38	B_2g	273	259	0.00
39	B_2u	3246	3079	67.94
40	B_2u	3218	3052	0.02
41	B_2u	1628	1544	5.55
42	B_2u	1510	1433	1.75
43	B_2u	1465	1390	0.70
44	B_2u	1386	1315	4.69
45	B_2u	1214	1152	1.06
46	B_2u	1163	1103	3.31
47	B_2u	1043	990	4.38
48	B_2u	837	794	0.05
49	B_2u	621	589	8.48
50	B_3g	3233	3066	0.00
51	B_3g	3214	3048	0.00
52	B_3g	1734	1645	0.00
53	B_3g	1673	1587	0.00
54	B_3g	1436	1362	0.00
55	B_3g	1316	1248	0.00
56	B_3g	1226	1163	0.00
57	B_3g	1149	1089	0.00
58	B_3g	933	885	0.00
59	B_3g	538	511	0.00
60	B_3g	399	378	0.00
61	B_3u	983	933	5.84
62	B_3u	904	858	68.00
63	B_3u	745	707	71.12
64	B_3u	483	458	18.03
65	B_3u	387	367	0.16
66	B_3u	91	86	1.09

Unscaled Zero Point Vibrational Energy (zpe) 43162.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 40939.9 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/6-31G*

A	B	C
0.07193	0.01513	0.01250

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.472	1.403
C2	3.648	0.712
C3	3.648	-0.712
C4	2.472	-1.403
C5	-2.472	-1.403
C6	-3.648	-0.712
C7	-3.648	0.712
C8	-2.472	1.403
C9	0.000	1.398
C10	0.000	-1.398
C11	1.219	0.718
C12	1.219	-0.718
C13	-1.219	-0.718
C14	-1.219	0.718
H15	2.472	2.490
H16	4.593	1.246
H17	4.593	-1.246
H18	2.472	-2.490
H19	-2.472	-2.490
H20	-4.593	-1.246
H21	-4.593	1.246
H22	-2.472	2.490
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	2.4193	2.8057	5.6848	6.4748	6.1587	4.9442	2.4721	3.7358	1.4280	2.4633	4.2570	3.7542	1.0868	2.1266	3.3931	3.8925	6.2921	7.5452	7.0667	5.0617	2.6989	4.6080
C2	1.3637		1.4234	2.4193	6.4748	7.4329	7.2954	6.1587	3.7117	4.2139	2.4286	2.8182	5.0724	4.8667	2.1317	1.0857	2.1738	3.4105	6.9060	8.4699	8.2579	6.3723	4.0563	4.8508
C3	2.4193	1.4234		1.3637	6.1587	7.2954	7.4329	6.4748	4.2139	3.7117	2.8182	2.4286	4.8667	5.0724	3.4105	2.1738	1.0857	2.1317	6.3723	8.2579	8.4699	6.9060	4.8508	4.0563
C4	2.8057	2.4193	1.3637		4.9442	6.1587	6.4748	5.6848	3.7358	2.4721	2.4633	1.4280	3.7542	4.2570	3.8925	3.3931	2.1266	1.0868	5.0617	7.0667	7.5452	6.2921	4.6080	2.6989
C5	5.6848	6.4748	6.1587	4.9442		1.3637	2.4193	2.8057	3.7358	2.4721	4.2570	3.7542	1.4280	2.4633	6.2921	7.5452	7.0667	5.0617	1.0868	2.1266	3.3931	3.8925	4.6080	2.6989
C6	6.4748	7.4329	7.2954	6.1587	1.3637		1.4234	2.4193	4.2139	3.7117	5.0724	4.8667	2.4286	2.8182	6.9060	8.4699	8.2579	6.3723	2.1317	1.0857	2.1738	3.4105	4.8508	4.0563
C7	6.1587	7.2954	7.4329	6.4748	2.4193	1.4234		1.3637	3.7117	4.2139	4.8667	5.0724	2.8182	2.4286	6.3723	8.2579	8.4699	6.9060	3.4105	2.1738	1.0857	2.1317	4.0563	4.8508
C8	4.9442	6.1587	6.4748	5.6848	2.8057	2.4193	1.3637		2.4721	3.7358	3.7542	4.2570	2.4633	1.4280	5.0617	7.0667	7.5452	6.2921	3.8925	3.3931	2.1266	1.0868	2.6989	4.6080
C9	2.4721	3.7117	4.2139	3.7358	3.7358	4.2139	3.7117	2.4721		2.7961	1.3959	2.4421	2.4421	1.3959	2.7019	4.5954	5.2995	4.6068	4.6068	5.2995	4.5954	2.7019	1.0878	3.8839
C10	3.7358	4.2139	3.7117	2.4721	2.4721	3.7117	4.2139	3.7358	2.7961		2.4421	1.3959	1.3959	2.4421	4.6068	5.2995	4.5954	2.7019	2.7019	4.5954	5.2995	4.6068	3.8839	1.0878
C11	1.4280	2.4286	2.8182	2.4633	4.2570	5.0724	4.8667	3.7542	1.3959	2.4421		1.4359	2.8295	2.4381	2.1697	3.4149	3.9037	3.4434	4.8897	6.1347	5.8359	4.0938	2.1475	3.4279
C12	2.4633	2.8182	2.4286	1.4280	3.7542	4.8667	5.0724	4.2570	2.4421	1.3959	1.4359		2.4381	2.8295	3.4434	3.9037	3.4149	2.1697	4.0938	5.8359	6.1347	4.8897	3.4279	2.1475
C13	4.2570	5.0724	4.8667	3.7542	1.4280	2.4286	2.8182	2.4633	2.4421	1.3959	2.8295	2.4381		1.4359	4.8897	6.1347	5.8359	4.0938	2.1697	3.4149	3.9037	3.4434	3.4279	2.1475
C14	3.7542	4.8667	5.0724	4.2570	2.4633	2.8182	2.4286	1.4280	1.3959	2.4421	2.4381	2.8295	1.4359		4.0938	5.8359	6.1347	4.8897	3.4434	3.9037	3.4149	2.1697	2.1475	3.4279
H15	1.0868	2.1317	3.4105	3.8925	6.2921	6.9060	6.3723	5.0617	2.7019	4.6068	2.1697	3.4434	4.8897	4.0938		2.4591	4.2958	4.9792	7.0162	7.9912	7.1731	4.9431	2.4716	5.5556
H16	2.1266	1.0857	2.1738	3.3931	7.5452	8.4699	8.2579	7.0667	4.5954	5.2995	3.4149	3.9037	6.1347	5.8359	2.4591		2.4917	4.2958	7.9912	9.5177	9.1858	7.1731	4.7573	5.9178
H17	3.3931	2.1738	1.0857	2.1266	7.0667	8.2579	8.4699	7.5452	5.2995	4.5954	3.9037	3.4149	5.8359	6.1347	4.2958	2.4917		2.4591	7.1731	9.1858	9.5177	7.9912	5.9178	4.7573
H18	3.8925	3.4105	2.1317	1.0868	5.0617	6.3723	6.9060	6.2921	4.6068	2.7019	3.4434	2.1697	4.0938	4.8897	4.9792	4.2958	2.4591		4.9431	7.1731	7.9912	7.0162	5.5556	2.4716
H19	6.2921	6.9060	6.3723	5.0617	1.0868	2.1317	3.4105	3.8925	4.6068	2.7019	4.8897	4.0938	2.1697	3.4434	7.0162	7.9912	7.1731	4.9431		2.4591	4.2958	4.9792	5.5556	2.4716
H20	7.5452	8.4699	8.2579	7.0667	2.1266	1.0857	2.1738	3.3931	5.2995	4.5954	6.1347	5.8359	3.4149	3.9037	7.9912	9.5177	9.1858	7.1731	2.4591		2.4917	4.2958	5.9178	4.7573
H21	7.0667	8.2579	8.4699	7.5452	3.3931	2.1738	1.0857	2.1266	4.5954	5.2995	5.8359	6.1347	3.9037	3.4149	7.1731	9.1858	9.5177	7.9912	4.2958	2.4917		2.4591	4.7573	5.9178
H22	5.0617	6.3723	6.9060	6.2921	3.8925	3.4105	2.1317	1.0868	2.7019	4.6068	4.0938	4.8897	3.4434	2.1697	4.9431	7.1731	7.9912	7.0162	4.9792	4.2958	2.4591		2.4716	5.5556
H23	2.6989	4.0563	4.8508	4.6080	4.6080	4.8508	4.0563	2.6989	1.0878	3.8839	2.1475	3.4279	3.4279	2.1475	2.4716	4.7573	5.9178	5.5556	5.5556	5.9178	4.7573	2.4716		4.9718
H24	4.6080	4.8508	4.0563	2.6989	2.6989	4.0563	4.8508	4.6080	3.8839	1.0878	3.4279	2.1475	2.1475	3.4279	5.5556	5.9178	4.7573	2.4716	2.4716	4.7573	5.9178	5.5556	4.9718

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.452	C1	C2	H16	120.076
C1	C11	C9	122.183	C1	C11	C12	118.660
C2	C1	C11	120.888	C2	C1	H15	120.481
C2	C3	C4	120.452	C2	C3	H17	119.471
C3	C2	H16	119.471	C3	C4	C12	120.888
C3	C4	H18	120.481	C4	C3	H17	120.076
C4	C12	C10	122.183	C4	C12	C11	118.660
C5	C6	C7	120.452	C5	C6	H20	120.076
C5	C13	C10	122.183	C5	C13	C14	118.660
C6	C5	C13	120.888	C6	C5	H19	120.481
C6	C7	C8	120.452	C6	C7	H21	119.471
C7	C6	H20	119.471	C7	C8	C14	120.888
C7	C8	H22	120.481	C8	C7	H21	120.076
C8	C14	C9	122.183	C8	C14	C13	118.660
C9	C11	C12	119.157	C9	C14	C13	119.157
C10	C12	C11	119.157	C10	C13	C14	119.157
C11	C1	H15	118.631	C11	C9	C14	121.685
C11	C9	H23	119.157	C12	C4	H18	118.631
C12	C10	C13	121.685	C12	C10	H24	119.157
C13	C5	H19	118.631	C13	C10	H24	119.157
C14	C8	H22	118.631	C14	C9	H23	119.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.202
2	C	-0.179
3	C	-0.179
4	C	-0.202
5	C	-0.202
6	C	-0.179
7	C	-0.179
8	C	-0.202
9	C	-0.303
10	C	-0.303
11	C	0.115
12	C	0.115
13	C	0.115
14	C	0.115
15	H	0.167
16	H	0.168
17	H	0.168
18	H	0.167
19	H	0.167
20	H	0.168
21	H	0.168
22	H	0.167
23	H	0.166
24	H	0.166

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	-86.184	0.000	0.000
y	0.000	-68.315	0.000
z	0.000	0.000	-69.280

Traceless
	x	y	z
x	-17.386	0.000	0.000
y	0.000	9.417	0.000
z	0.000	0.000	7.969

Polar
3z²-r²	15.938
x²-y²	-17.869
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	6.571	0.000	0.000
y	0.000	38.084	0.000
z	0.000	0.000	22.022

<r²> (average value of r²) Å²

<r²>	796.302
(<r²>)^1/2	28.219

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: wB97X-D/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)