CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-539.103580
Energy at 298.15K	-539.113978
HF Energy	-539.103580
Nuclear repulsion energy	770.044962

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3212	3087	0.00
2	A_g	3186	3062	0.00
3	A_g	3178	3054	0.00
4	A_g	1620	1557	0.00
5	A_g	1531	1471	0.00
6	A_g	1459	1402	0.00
7	A_g	1307	1256	0.00
8	A_g	1186	1140	0.00
9	A_g	1043	1002	0.00
10	A_g	774	744	0.00
11	A_g	639	614	0.00
12	A_g	401	386	0.00
13	A_u	1005	966	0.00
14	A_u	878	843	0.00
15	A_u	770	740	0.00
16	A_u	508	489	0.00
17	A_u	123	118	0.00
18	B_1g	981	943	0.00
19	B_1g	777	747	0.00
20	B_1g	489	470	0.00
21	B_1g	236	227	0.00
22	B_1u	3199	3075	49.08
23	B_1u	3181	3057	8.66
24	B_1u	3176	3052	11.21
25	B_1u	1694	1628	5.80
26	B_1u	1500	1442	1.81
27	B_1u	1351	1299	7.08
28	B_1u	1296	1246	4.53
29	B_1u	1175	1130	7.60
30	B_1u	922	886	1.70
31	B_1u	665	639	0.68
32	B_1u	234	225	1.39
33	B_2g	1005	966	0.00
34	B_2g	930	894	0.00
35	B_2g	854	821	0.00
36	B_2g	796	765	0.00
37	B_2g	599	576	0.00
38	B_2g	272	261	0.00
39	B_2u	3212	3087	44.90
40	B_2u	3185	3061	0.04
41	B_2u	1602	1539	7.06
42	B_2u	1490	1432	2.04
43	B_2u	1442	1386	2.31
44	B_2u	1397	1343	3.64
45	B_2u	1193	1147	2.48
46	B_2u	1163	1118	1.53
47	B_2u	1037	997	7.25
48	B_2u	832	800	0.03
49	B_2u	617	593	8.70
50	B_3g	3199	3075	0.00
51	B_3g	3181	3057	0.00
52	B_3g	1693	1627	0.00
53	B_3g	1645	1581	0.00
54	B_3g	1418	1363	0.00
55	B_3g	1295	1245	0.00
56	B_3g	1210	1163	0.00
57	B_3g	1136	1092	0.00
58	B_3g	933	897	0.00
59	B_3g	533	512	0.00
60	B_3g	392	377	0.00
61	B_3u	987	948	7.89
62	B_3u	912	877	56.54
63	B_3u	747	718	80.68
64	B_3u	483	464	23.91
65	B_3u	392	376	0.02
66	B_3u	92	88	1.28

Unscaled Zero Point Vibrational Energy (zpe) 42783.1 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 41118.8 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 HSEh1PBE/cc-pVTZ

A	B	C
0.07239	0.01525	0.01259

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.462	1.399
C2	3.632	0.710
C3	3.632	-0.710
C4	2.462	-1.399
C5	-2.462	-1.399
C6	-3.632	-0.710
C7	-3.632	0.710
C8	-2.462	1.399
C9	0.000	1.396
C10	0.000	-1.396
C11	1.214	0.715
C12	1.214	-0.715
C13	-1.214	-0.715
C14	-1.214	0.715
H15	2.454	2.482
H16	4.578	1.236
H17	4.578	-1.236
H18	2.454	-2.482
H19	-2.454	-2.482
H20	-4.578	-1.236
H21	-4.578	1.236
H22	-2.454	2.482
H23	0.000	2.480
H24	0.000	-2.480

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		1.3583	2.4117	2.7974	5.6626	6.4485	6.1328	4.9234	2.4617	3.7241	1.4227	2.4550	4.2401	3.7384	1.0836	2.1228	3.3800	3.8810	6.2634	7.5170	7.0418	5.0341	2.6887	4.5939
C2	1.3583		1.4196	2.4117	6.4485	7.4020	7.2646	6.1328	3.6965	4.1985	2.4186	2.8073	5.0513	4.8461	2.1282	1.0827	2.1640	3.4024	6.8730	8.4381	8.2274	6.3396	4.0407	4.8341
C3	2.4117	1.4196		1.3583	6.1328	7.2646	7.4020	6.4485	4.1985	3.6965	2.8073	2.4186	4.8461	5.0513	3.4024	2.1640	1.0827	2.1282	6.3396	8.2274	8.4381	6.8730	4.8341	4.0407
C4	2.7974	2.4117	1.3583		4.9234	6.1328	6.4485	5.6626	3.7241	2.4617	2.4550	1.4227	3.7384	4.2401	3.8810	3.3800	2.1228	1.0836	5.0341	7.0418	7.5170	6.2634	4.5939	2.6887
C5	5.6626	6.4485	6.1328	4.9234		1.3583	2.4117	2.7974	3.7241	2.4617	4.2401	3.7384	1.4227	2.4550	6.2634	7.5170	7.0418	5.0341	1.0836	2.1228	3.3800	3.8810	4.5939	2.6887
C6	6.4485	7.4020	7.2646	6.1328	1.3583		1.4196	2.4117	4.1985	3.6965	5.0513	4.8461	2.4186	2.8073	6.8730	8.4381	8.2274	6.3396	2.1282	1.0827	2.1640	3.4024	4.8341	4.0407
C7	6.1328	7.2646	7.4020	6.4485	2.4117	1.4196		1.3583	3.6965	4.1985	4.8461	5.0513	2.8073	2.4186	6.3396	8.2274	8.4381	6.8730	3.4024	2.1640	1.0827	2.1282	4.0407	4.8341
C8	4.9234	6.1328	6.4485	5.6626	2.7974	2.4117	1.3583		2.4617	3.7241	3.7384	4.2401	2.4550	1.4227	5.0341	7.0418	7.5170	6.2634	3.8810	3.3800	2.1228	1.0836	2.6887	4.5939
C9	2.4617	3.6965	4.1985	3.7241	3.7241	4.1985	3.6965	2.4617		2.7916	1.3914	2.4352	2.4352	1.3914	2.6842	4.5810	5.2810	4.5895	4.5895	5.2810	4.5810	2.6842	1.0842	3.8758
C10	3.7241	4.1985	3.6965	2.4617	2.4617	3.6965	4.1985	3.7241	2.7916		2.4352	1.3914	1.3914	2.4352	4.5895	5.2810	4.5810	2.6842	2.6842	4.5810	5.2810	4.5895	3.8758	1.0842
C11	1.4227	2.4186	2.8073	2.4550	4.2401	5.0513	4.8461	3.7384	1.3914	2.4352		1.4309	2.8178	2.4275	2.1590	3.4046	3.8897	3.4300	4.8663	6.1121	5.8154	4.0716	2.1417	3.4182
C12	2.4550	2.8073	2.4186	1.4227	3.7384	4.8461	5.0513	4.2401	2.4352	1.3914	1.4309		2.4275	2.8178	3.4300	3.8897	3.4046	2.1590	4.0716	5.8154	6.1121	4.8663	3.4182	2.1417
C13	4.2401	5.0513	4.8461	3.7384	1.4227	2.4186	2.8073	2.4550	2.4352	1.3914	2.8178	2.4275		1.4309	4.8663	6.1121	5.8154	4.0716	2.1590	3.4046	3.8897	3.4300	3.4182	2.1417
C14	3.7384	4.8461	5.0513	4.2401	2.4550	2.8073	2.4186	1.4227	1.3914	2.4352	2.4275	2.8178	1.4309		4.0716	5.8154	6.1121	4.8663	3.4300	3.8897	3.4046	2.1590	2.1417	3.4182
H15	1.0836	2.1282	3.4024	3.8810	6.2634	6.8730	6.3396	5.0341	2.6842	4.5895	2.1590	3.4300	4.8663	4.0716		2.4622	4.2825	4.9646	6.9817	7.9554	7.1422	4.9089	2.4545	5.5361
H16	2.1228	1.0827	2.1640	3.3800	7.5170	8.4381	8.2274	7.0418	4.5810	5.2810	3.4046	3.8897	6.1121	5.8154	2.4622		2.4730	4.2825	7.9554	9.4846	9.1565	7.1422	4.7441	5.8968
H17	3.3800	2.1640	1.0827	2.1228	7.0418	8.2274	8.4381	7.5170	5.2810	4.5810	3.8897	3.4046	5.8154	6.1121	4.2825	2.4730		2.4622	7.1422	9.1565	9.4846	7.9554	5.8968	4.7441
H18	3.8810	3.4024	2.1282	1.0836	5.0341	6.3396	6.8730	6.2634	4.5895	2.6842	3.4300	2.1590	4.0716	4.8663	4.9646	4.2825	2.4622		4.9089	7.1422	7.9554	6.9817	5.5361	2.4545
H19	6.2634	6.8730	6.3396	5.0341	1.0836	2.1282	3.4024	3.8810	4.5895	2.6842	4.8663	4.0716	2.1590	3.4300	6.9817	7.9554	7.1422	4.9089		2.4622	4.2825	4.9646	5.5361	2.4545
H20	7.5170	8.4381	8.2274	7.0418	2.1228	1.0827	2.1640	3.3800	5.2810	4.5810	6.1121	5.8154	3.4046	3.8897	7.9554	9.4846	9.1565	7.1422	2.4622		2.4730	4.2825	5.8968	4.7441
H21	7.0418	8.2274	8.4381	7.5170	3.3800	2.1640	1.0827	2.1228	4.5810	5.2810	5.8154	6.1121	3.8897	3.4046	7.1422	9.1565	9.4846	7.9554	4.2825	2.4730		2.4622	4.7441	5.8968
H22	5.0341	6.3396	6.8730	6.2634	3.8810	3.4024	2.1282	1.0836	2.6842	4.5895	4.0716	4.8663	3.4300	2.1590	4.9089	7.1422	7.9554	6.9817	4.9646	4.2825	2.4622		2.4545	5.5361
H23	2.6887	4.0407	4.8341	4.5939	4.5939	4.8341	4.0407	2.6887	1.0842	3.8758	2.1417	3.4182	3.4182	2.1417	2.4545	4.7441	5.8968	5.5361	5.5361	5.8968	4.7441	2.4545		4.9600
H24	4.5939	4.8341	4.0407	2.6887	2.6887	4.0407	4.8341	4.5939	3.8758	1.0842	3.4182	2.1417	2.1417	3.4182	5.5361	5.8968	4.7441	2.4545	2.4545	4.7441	5.8968	5.5361	4.9600

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.478	C1	C2	H16	120.412
C1	C11	C9	122.025	C1	C11	C12	118.702
C2	C1	C11	120.820	C2	C1	H15	120.860
C2	C3	C4	120.478	C2	C3	H17	119.110
C3	C2	H16	119.110	C3	C4	C12	120.820
C3	C4	H18	120.860	C4	C3	H17	120.412
C4	C12	C10	122.025	C4	C12	C11	118.702
C5	C6	C7	120.478	C5	C6	H20	120.412
C5	C13	C10	122.025	C5	C13	C14	118.702
C6	C5	C13	120.820	C6	C5	H19	120.860
C6	C7	C8	120.478	C6	C7	H21	119.110
C7	C6	H20	119.110	C7	C8	C14	120.820
C7	C8	H22	120.860	C8	C7	H21	120.412
C8	C14	C9	122.025	C8	C14	C13	118.702
C9	C11	C12	119.272	C9	C14	C13	119.272
C10	C12	C11	119.272	C10	C13	C14	119.272
C11	C1	H15	118.320	C11	C9	C14	121.456
C11	C9	H23	119.272	C12	C4	H18	118.320
C12	C10	C13	121.456	C12	C10	H24	119.272
C13	C5	H19	118.320	C13	C10	H24	119.272
C14	C8	H22	118.320	C14	C9	H23	119.272

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.136
3	C	-0.136
4	C	-0.123
5	C	-0.123
6	C	-0.136
7	C	-0.136
8	C	-0.123
9	C	-0.173
10	C	-0.173
11	C	0.081
12	C	0.081
13	C	0.081
14	C	0.081
15	H	0.104
16	H	0.115
17	H	0.115
18	H	0.104
19	H	0.104
20	H	0.115
21	H	0.115
22	H	0.104
23	H	0.091
24	H	0.091

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	-87.406	0.000	0.000
y	0.000	-70.282	0.000
z	0.000	0.000	-70.895

Traceless
	x	y	z
x	-16.818	0.000	0.000
y	0.000	8.868	0.000
z	0.000	0.000	7.949

Polar
3z²-r²	15.899
x²-y²	-17.124
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	10.163	0.000	0.000
y	0.000	41.752	0.000
z	0.000	0.000	23.619

<r²> (average value of r²) Å²

<r²>	791.873
(<r²>)^1/2	28.140

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: HSEh1PBE/cc-pVTZ

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: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)