CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-538.966011
Energy at 298.15K	-538.976290
HF Energy	-538.966011
Nuclear repulsion energy	766.843039

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	3086	0.00
2	A_g	3206	3061	0.00
3	A_g	3196	3052	0.00
4	A_g	1627	1554	0.00
5	A_g	1535	1466	0.00
6	A_g	1470	1404	0.00
7	A_g	1310	1251	0.00
8	A_g	1190	1136	0.00
9	A_g	1046	999	0.00
10	A_g	773	738	0.00
11	A_g	637	608	0.00
12	A_g	401	382	0.00
13	A_u	1000	955	0.00
14	A_u	870	831	0.00
15	A_u	750	716	0.00
16	A_u	504	481	0.00
17	A_u	122	116	0.00
18	B_1g	976	932	0.00
19	B_1g	775	740	0.00
20	B_1g	487	465	0.00
21	B_1g	237	226	0.00
22	B_1u	3220	3074	49.98
23	B_1u	3201	3056	9.13
24	B_1u	3195	3050	15.09
25	B_1u	1699	1623	4.23
26	B_1u	1501	1433	1.22
27	B_1u	1350	1289	6.66
28	B_1u	1293	1235	5.48
29	B_1u	1177	1123	9.39
30	B_1u	916	874	1.81
31	B_1u	662	632	0.60
32	B_1u	235	224	1.55
33	B_2g	1001	955	0.00
34	B_2g	916	874	0.00
35	B_2g	848	810	0.00
36	B_2g	774	739	0.00
37	B_2g	591	564	0.00
38	B_2g	270	258	0.00
39	B_2u	3232	3086	48.26
40	B_2u	3205	3060	0.11
41	B_2u	1609	1536	7.38
42	B_2u	1493	1426	0.90
43	B_2u	1453	1387	2.43
44	B_2u	1410	1346	3.21
45	B_2u	1198	1144	2.83
46	B_2u	1170	1117	1.64
47	B_2u	1042	995	9.13
48	B_2u	834	796	0.06
49	B_2u	616	588	8.70
50	B_3g	3220	3074	0.00
51	B_3g	3201	3056	0.00
52	B_3g	1701	1624	0.00
53	B_3g	1649	1574	0.00
54	B_3g	1417	1353	0.00
55	B_3g	1298	1240	0.00
56	B_3g	1213	1158	0.00
57	B_3g	1137	1086	0.00
58	B_3g	927	885	0.00
59	B_3g	532	508	0.00
60	B_3g	392	375	0.00
61	B_3u	982	938	9.12
62	B_3u	904	863	70.37
63	B_3u	743	710	96.16
64	B_3u	480	458	26.13
65	B_3u	389	372	0.04
66	B_3u	92	88	1.50

Unscaled Zero Point Vibrational Energy (zpe) 42863.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 40926.5 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/6-31+G**

A	B	C
0.07181	0.01512	0.01249

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.473	1.405
C2	3.651	0.713
C3	3.651	-0.713
C4	2.473	-1.405
C5	-2.473	-1.405
C6	-3.651	-0.713
C7	-3.651	0.713
C8	-2.473	1.405
C9	0.000	1.402
C10	0.000	-1.402
C11	1.220	0.719
C12	1.220	-0.719
C13	-1.220	-0.719
C14	-1.220	0.719
H15	2.466	2.492
H16	4.599	1.241
H17	4.599	-1.241
H18	2.466	-2.492
H19	-2.466	-2.492
H20	-4.599	-1.241
H21	-4.599	1.241
H22	-2.466	2.492
H23	0.000	2.489
H24	0.000	-2.489

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		1.3661	2.4234	2.8102	5.6891	6.4802	6.1633	4.9466	2.4733	3.7411	1.4290	2.4661	4.2604	3.7565	1.0866	2.1323	3.3947	3.8968	6.2913	7.5515	7.0744	5.0573	2.7004	4.6132
C2	1.3661		1.4256	2.4234	6.4802	7.4399	7.3021	6.1633	3.7155	4.2192	2.4311	2.8213	5.0770	4.8710	2.1375	1.0856	2.1722	3.4166	6.9055	8.4786	8.2672	6.3704	4.0602	4.8562
C3	2.4234	1.4256		1.3661	6.1633	7.3021	7.4399	6.4802	4.2192	3.7155	2.8213	2.4311	4.8710	5.0770	3.4166	2.1722	1.0856	2.1375	6.3704	8.2672	8.4786	6.9055	4.8562	4.0602
C4	2.8102	2.4234	1.3661		4.9466	6.1633	6.4802	5.6891	3.7411	2.4733	2.4661	1.4290	3.7565	4.2604	3.8968	3.3947	2.1323	1.0866	5.0573	7.0744	7.5515	6.2913	4.6132	2.7004
C5	5.6891	6.4802	6.1633	4.9466		1.3661	2.4234	2.8102	3.7411	2.4733	4.2604	3.7565	1.4290	2.4661	6.2913	7.5515	7.0744	5.0573	1.0866	2.1323	3.3947	3.8968	4.6132	2.7004
C6	6.4802	7.4399	7.3021	6.1633	1.3661		1.4256	2.4234	4.2192	3.7155	5.0770	4.8710	2.4311	2.8213	6.9055	8.4786	8.2672	6.3704	2.1375	1.0856	2.1722	3.4166	4.8562	4.0602
C7	6.1633	7.3021	7.4399	6.4802	2.4234	1.4256		1.3661	3.7155	4.2192	4.8710	5.0770	2.8213	2.4311	6.3704	8.2672	8.4786	6.9055	3.4166	2.1722	1.0856	2.1375	4.0602	4.8562
C8	4.9466	6.1633	6.4802	5.6891	2.8102	2.4234	1.3661		2.4733	3.7411	3.7565	4.2604	2.4661	1.4290	5.0573	7.0744	7.5515	6.2913	3.8968	3.3947	2.1323	1.0866	2.7004	4.6132
C9	2.4733	3.7155	4.2192	3.7411	3.7411	4.2192	3.7155	2.4733		2.8037	1.3982	2.4464	2.4464	1.3982	2.6960	4.6021	5.3047	4.6087	4.6087	5.3047	4.6021	2.6960	1.0873	3.8909
C10	3.7411	4.2192	3.7155	2.4733	2.4733	3.7155	4.2192	3.7411	2.8037		2.4464	1.3982	1.3982	2.4464	4.6087	5.3047	4.6021	2.6960	2.6960	4.6021	5.3047	4.6087	3.8909	1.0873
C11	1.4290	2.4311	2.8213	2.4661	4.2604	5.0770	4.8710	3.7565	1.3982	2.4464		1.4375	2.8318	2.4399	2.1670	3.4195	3.9067	3.4437	4.8880	6.1405	5.8426	4.0901	2.1500	3.4320
C12	2.4661	2.8213	2.4311	1.4290	3.7565	4.8710	5.0770	4.2604	2.4464	1.3982	1.4375		2.4399	2.8318	3.4437	3.9067	3.4195	2.1670	4.0901	5.8426	6.1405	4.8880	3.4320	2.1500
C13	4.2604	5.0770	4.8710	3.7565	1.4290	2.4311	2.8213	2.4661	2.4464	1.3982	2.8318	2.4399		1.4375	4.8880	6.1405	5.8426	4.0901	2.1670	3.4195	3.9067	3.4437	3.4320	2.1500
C14	3.7565	4.8710	5.0770	4.2604	2.4661	2.8213	2.4311	1.4290	1.3982	2.4464	2.4399	2.8318	1.4375		4.0901	5.8426	6.1405	4.8880	3.4437	3.9067	3.4195	2.1670	2.1500	3.4320
H15	1.0866	2.1375	3.4166	3.8968	6.2913	6.9055	6.3704	5.0573	2.6960	4.6087	2.1670	3.4437	4.8880	4.0901		2.4727	4.2997	4.9834	7.0112	7.9908	7.1749	4.9318	2.4659	5.5578
H16	2.1323	1.0856	2.1722	3.3947	7.5515	8.4786	8.2672	7.0744	4.6021	5.3047	3.4195	3.9067	6.1405	5.8426	2.4727		2.4829	4.2997	7.9908	9.5277	9.1985	7.1749	4.7655	5.9220
H17	3.3947	2.1722	1.0856	2.1323	7.0744	8.2672	8.4786	7.5515	5.3047	4.6021	3.9067	3.4195	5.8426	6.1405	4.2997	2.4829		2.4727	7.1749	9.1985	9.5277	7.9908	5.9220	4.7655
H18	3.8968	3.4166	2.1375	1.0866	5.0573	6.3704	6.9055	6.2913	4.6087	2.6960	3.4437	2.1670	4.0901	4.8880	4.9834	4.2997	2.4727		4.9318	7.1749	7.9908	7.0112	5.5578	2.4659
H19	6.2913	6.9055	6.3704	5.0573	1.0866	2.1375	3.4166	3.8968	4.6087	2.6960	4.8880	4.0901	2.1670	3.4437	7.0112	7.9908	7.1749	4.9318		2.4727	4.2997	4.9834	5.5578	2.4659
H20	7.5515	8.4786	8.2672	7.0744	2.1323	1.0856	2.1722	3.3947	5.3047	4.6021	6.1405	5.8426	3.4195	3.9067	7.9908	9.5277	9.1985	7.1749	2.4727		2.4829	4.2997	5.9220	4.7655
H21	7.0744	8.2672	8.4786	7.5515	3.3947	2.1722	1.0856	2.1323	4.6021	5.3047	5.8426	6.1405	3.9067	3.4195	7.1749	9.1985	9.5277	7.9908	4.2997	2.4829		2.4727	4.7655	5.9220
H22	5.0573	6.3704	6.9055	6.2913	3.8968	3.4166	2.1375	1.0866	2.6960	4.6087	4.0901	4.8880	3.4437	2.1670	4.9318	7.1749	7.9908	7.0112	4.9834	4.2997	2.4727		2.4659	5.5578
H23	2.7004	4.0602	4.8562	4.6132	4.6132	4.8562	4.0602	2.7004	1.0873	3.8909	2.1500	3.4320	3.4320	2.1500	2.4659	4.7655	5.9220	5.5578	5.5578	5.9220	4.7655	2.4659		4.9782
H24	4.6132	4.8562	4.0602	2.7004	2.7004	4.0602	4.8562	4.6132	3.8909	1.0873	3.4320	2.1500	2.1500	3.4320	5.5578	5.9220	4.7655	2.4659	2.4659	4.7655	5.9220	5.5578	4.9782

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.448	C1	C2	H16	120.411
C1	C11	C9	122.048	C1	C11	C12	118.706
C2	C1	C11	120.846	C2	C1	H15	120.837
C2	C3	C4	120.448	C2	C3	H17	119.141
C3	C2	H16	119.141	C3	C4	C12	120.846
C3	C4	H18	120.837	C4	C3	H17	120.411
C4	C12	C10	122.048	C4	C12	C11	118.706
C5	C6	C7	120.448	C5	C6	H20	120.411
C5	C13	C10	122.048	C5	C13	C14	118.706
C6	C5	C13	120.846	C6	C5	H19	120.837
C6	C7	C8	120.448	C6	C7	H21	119.141
C7	C6	H20	119.141	C7	C8	C14	120.846
C7	C8	H22	120.837	C8	C7	H21	120.411
C8	C14	C9	122.048	C8	C14	C13	118.706
C9	C11	C12	119.246	C9	C14	C13	119.246
C10	C12	C11	119.246	C10	C13	C14	119.246
C11	C1	H15	118.317	C11	C9	C14	121.508
C11	C9	H23	119.246	C12	C4	H18	118.317
C12	C10	C13	121.508	C12	C10	H24	119.246
C13	C5	H19	118.317	C13	C10	H24	119.246
C14	C8	H22	118.317	C14	C9	H23	119.246

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.204
2	C	-0.236
3	C	-0.236
4	C	-0.204
5	C	-0.204
6	C	-0.236
7	C	-0.236
8	C	-0.204
9	C	0.012
10	C	0.012
11	C	0.045
12	C	0.045
13	C	0.045
14	C	0.045
15	H	0.155
16	H	0.157
17	H	0.157
18	H	0.155
19	H	0.155
20	H	0.157
21	H	0.157
22	H	0.155
23	H	0.155
24	H	0.155

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	-88.843	0.000	0.000
y	0.000	-70.489	0.000
z	0.000	0.000	-70.876

Traceless
	x	y	z
x	-18.161	0.000	0.000
y	0.000	9.371	0.000
z	0.000	0.000	8.790

Polar
3z²-r²	17.581
x²-y²	-18.354
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	11.843	0.000	0.000
y	0.000	42.413	0.000
z	0.000	0.000	24.011

<r²> (average value of r²) Å²

<r²>	798.493
(<r²>)^1/2	28.258

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: HSEh1PBE/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)