CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-538.936418
Energy at 298.15K	-538.946668
Nuclear repulsion energy	767.370596

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3079	0.00
2	A_g	3210	3052	0.00
3	A_g	3200	3043	0.00
4	A_g	1636	1556	0.00
5	A_g	1547	1472	0.00
6	A_g	1476	1404	0.00
7	A_g	1319	1255	0.00
8	A_g	1199	1140	0.00
9	A_g	1052	1001	0.00
10	A_g	776	738	0.00
11	A_g	639	608	0.00
12	A_g	402	382	0.00
13	A_u	997	948	0.00
14	A_u	874	831	0.00
15	A_u	759	722	0.00
16	A_u	506	481	0.00
17	A_u	124	118	0.00
18	B_1g	965	918	0.00
19	B_1g	778	740	0.00
20	B_1g	488	464	0.00
21	B_1g	238	226	0.00
22	B_1u	3224	3066	57.23
23	B_1u	3205	3048	11.10
24	B_1u	3198	3042	15.14
25	B_1u	1711	1627	7.02
26	B_1u	1512	1438	1.63
27	B_1u	1358	1291	6.45
28	B_1u	1301	1237	7.20
29	B_1u	1185	1127	6.57
30	B_1u	918	873	1.67
31	B_1u	664	631	0.75
32	B_1u	235	223	1.34
33	B_2g	998	949	0.00
34	B_2g	920	875	0.00
35	B_2g	853	811	0.00
36	B_2g	782	743	0.00
37	B_2g	593	564	0.00
38	B_2g	273	260	0.00
39	B_2u	3237	3078	62.54
40	B_2u	3209	3052	0.10
41	B_2u	1619	1540	5.34
42	B_2u	1506	1432	2.25
43	B_2u	1461	1389	1.42
44	B_2u	1415	1346	4.09
45	B_2u	1207	1148	2.73
46	B_2u	1180	1122	1.47
47	B_2u	1048	997	4.96
48	B_2u	837	796	0.01
49	B_2u	617	587	8.53
50	B_3g	3224	3066	0.00
51	B_3g	3205	3048	0.00
52	B_3g	1711	1627	0.00
53	B_3g	1661	1579	0.00
54	B_3g	1429	1359	0.00
55	B_3g	1308	1244	0.00
56	B_3g	1223	1163	0.00
57	B_3g	1144	1088	0.00
58	B_3g	929	883	0.00
59	B_3g	533	507	0.00
60	B_3g	392	373	0.00
61	B_3u	970	923	7.23
62	B_3u	897	853	64.77
63	B_3u	746	710	70.53
64	B_3u	483	460	16.31
65	B_3u	389	370	0.09
66	B_3u	93	89	1.08

Unscaled Zero Point Vibrational Energy (zpe) 43010.7 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 40903.2 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/6-31G*

A	B	C
0.07190	0.01514	0.01251

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.471	1.404
C2	3.647	0.712
C3	3.647	-0.712
C4	2.471	-1.404
C5	-2.471	-1.404
C6	-3.647	-0.712
C7	-3.647	0.712
C8	-2.471	1.404
C9	0.000	1.401
C10	0.000	-1.401
C11	1.219	0.718
C12	1.219	-0.718
C13	-1.219	-0.718
C14	-1.219	0.718
H15	2.463	2.491
H16	4.596	1.241
H17	4.596	-1.241
H18	2.463	-2.491
H19	-2.463	-2.491
H20	-4.596	-1.241
H21	-4.596	1.241
H22	-2.463	2.491
H23	0.000	2.488
H24	0.000	-2.488

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		1.3646	2.4212	2.8081	5.6845	6.4743	6.1577	4.9425	2.4712	3.7381	1.4276	2.4643	4.2571	3.7534	1.0868	2.1311	3.3926	3.8949	6.2863	7.5459	7.0692	5.0526	2.6986	4.6104
C2	1.3646		1.4245	2.4212	6.4743	7.4327	7.2949	6.1577	3.7118	4.2152	2.4284	2.8185	5.0724	4.8665	2.1369	1.0859	2.1712	3.4150	6.8991	8.4717	8.2604	6.3641	4.0568	4.8524
C3	2.4212	1.4245		1.3646	6.1577	7.2949	7.4327	6.4743	4.2152	3.7118	2.8185	2.4284	4.8665	5.0724	3.4150	2.1712	1.0859	2.1369	6.3641	8.2604	8.4717	6.8991	4.8524	4.0568
C4	2.8081	2.4212	1.3646		4.9425	6.1577	6.4743	5.6845	3.7381	2.4712	2.4643	1.4276	3.7534	4.2571	3.8949	3.3926	2.1311	1.0868	5.0526	7.0692	7.5459	6.2863	4.6104	2.6986
C5	5.6845	6.4743	6.1577	4.9425		1.3646	2.4212	2.8081	3.7381	2.4712	4.2571	3.7534	1.4276	2.4643	6.2863	7.5459	7.0692	5.0526	1.0868	2.1311	3.3926	3.8949	4.6104	2.6986
C6	6.4743	7.4327	7.2949	6.1577	1.3646		1.4245	2.4212	4.2152	3.7118	5.0724	4.8665	2.4284	2.8185	6.8991	8.4717	8.2604	6.3641	2.1369	1.0859	2.1712	3.4150	4.8524	4.0568
C7	6.1577	7.2949	7.4327	6.4743	2.4212	1.4245		1.3646	3.7118	4.2152	4.8665	5.0724	2.8185	2.4284	6.3641	8.2604	8.4717	6.8991	3.4150	2.1712	1.0859	2.1369	4.0568	4.8524
C8	4.9425	6.1577	6.4743	5.6845	2.8081	2.4212	1.3646		2.4712	3.7381	3.7534	4.2571	2.4643	1.4276	5.0526	7.0692	7.5459	6.2863	3.8949	3.3926	2.1311	1.0868	2.6986	4.6104
C9	2.4712	3.7118	4.2152	3.7381	3.7381	4.2152	3.7118	2.4712		2.8013	1.3970	2.4447	2.4447	1.3970	2.6935	4.5988	5.3010	4.6055	4.6055	5.3010	4.5988	2.6935	1.0875	3.8888
C10	3.7381	4.2152	3.7118	2.4712	2.4712	3.7118	4.2152	3.7381	2.8013		2.4447	1.3970	1.3970	2.4447	4.6055	5.3010	4.5988	2.6935	2.6935	4.5988	5.3010	4.6055	3.8888	1.0875
C11	1.4276	2.4284	2.8185	2.4643	4.2571	5.0724	4.8665	3.7534	1.3970	2.4447		1.4368	2.8299	2.4380	2.1655	3.4172	3.9042	3.4419	4.8843	6.1362	5.8385	4.0865	2.1489	3.4304
C12	2.4643	2.8185	2.4284	1.4276	3.7534	4.8665	5.0724	4.2571	2.4447	1.3970	1.4368		2.4380	2.8299	3.4419	3.9042	3.4172	2.1655	4.0865	5.8385	6.1362	4.8843	3.4304	2.1489
C13	4.2571	5.0724	4.8665	3.7534	1.4276	2.4284	2.8185	2.4643	2.4447	1.3970	2.8299	2.4380		1.4368	4.8843	6.1362	5.8385	4.0865	2.1655	3.4172	3.9042	3.4419	3.4304	2.1489
C14	3.7534	4.8665	5.0724	4.2571	2.4643	2.8185	2.4284	1.4276	1.3970	2.4447	2.4380	2.8299	1.4368		4.0865	5.8385	6.1362	4.8843	3.4419	3.9042	3.4172	2.1655	2.1489	3.4304
H15	1.0868	2.1369	3.4150	3.8949	6.2863	6.8991	6.3641	5.0526	2.6935	4.6055	2.1655	3.4419	4.8843	4.0865		2.4723	4.2982	4.9817	7.0060	7.9847	7.1690	4.9261	2.4631	5.5549
H16	2.1311	1.0859	2.1712	3.3926	7.5459	8.4717	8.2604	7.0692	4.5988	5.3010	3.4172	3.9042	6.1362	5.8385	2.4723		2.4815	4.2982	7.9847	9.5212	9.1921	7.1690	4.7623	5.9185
H17	3.3926	2.1712	1.0859	2.1311	7.0692	8.2604	8.4717	7.5459	5.3010	4.5988	3.9042	3.4172	5.8385	6.1362	4.2982	2.4815		2.4723	7.1690	9.1921	9.5212	7.9847	5.9185	4.7623
H18	3.8949	3.4150	2.1369	1.0868	5.0526	6.3641	6.8991	6.2863	4.6055	2.6935	3.4419	2.1655	4.0865	4.8843	4.9817	4.2982	2.4723		4.9261	7.1690	7.9847	7.0060	5.5549	2.4631
H19	6.2863	6.8991	6.3641	5.0526	1.0868	2.1369	3.4150	3.8949	4.6055	2.6935	4.8843	4.0865	2.1655	3.4419	7.0060	7.9847	7.1690	4.9261		2.4723	4.2982	4.9817	5.5549	2.4631
H20	7.5459	8.4717	8.2604	7.0692	2.1311	1.0859	2.1712	3.3926	5.3010	4.5988	6.1362	5.8385	3.4172	3.9042	7.9847	9.5212	9.1921	7.1690	2.4723		2.4815	4.2982	5.9185	4.7623
H21	7.0692	8.2604	8.4717	7.5459	3.3926	2.1712	1.0859	2.1311	4.5988	5.3010	5.8385	6.1362	3.9042	3.4172	7.1690	9.1921	9.5212	7.9847	4.2982	2.4815		2.4723	4.7623	5.9185
H22	5.0526	6.3641	6.8991	6.2863	3.8949	3.4150	2.1369	1.0868	2.6935	4.6055	4.0865	4.8843	3.4419	2.1655	4.9261	7.1690	7.9847	7.0060	4.9817	4.2982	2.4723		2.4631	5.5549
H23	2.6986	4.0568	4.8524	4.6104	4.6104	4.8524	4.0568	2.6986	1.0875	3.8888	2.1489	3.4304	3.4304	2.1489	2.4631	4.7623	5.9185	5.5549	5.5549	5.9185	4.7623	2.4631		4.9763
H24	4.6104	4.8524	4.0568	2.6986	2.6986	4.0568	4.8524	4.6104	3.8888	1.0875	3.4304	2.1489	2.1489	3.4304	5.5549	5.9185	4.7623	2.4631	2.4631	4.7623	5.9185	5.5549	4.9763

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.462	C1	C2	H16	120.415
C1	C11	C9	122.061	C1	C11	C12	118.703
C2	C1	C11	120.835	C2	C1	H15	120.892
C2	C3	C4	120.462	C2	C3	H17	119.123
C3	C2	H16	119.123	C3	C4	C12	120.835
C3	C4	H18	120.892	C4	C3	H17	120.415
C4	C12	C10	122.061	C4	C12	C11	118.703
C5	C6	C7	120.462	C5	C6	H20	120.415
C5	C13	C10	122.061	C5	C13	C14	118.703
C6	C5	C13	120.835	C6	C5	H19	120.892
C6	C7	C8	120.462	C6	C7	H21	119.123
C7	C6	H20	119.123	C7	C8	C14	120.835
C7	C8	H22	120.892	C8	C7	H21	120.415
C8	C14	C9	122.061	C8	C14	C13	118.703
C9	C11	C12	119.236	C9	C14	C13	119.236
C10	C12	C11	119.236	C10	C13	C14	119.236
C11	C1	H15	118.272	C11	C9	C14	121.528
C11	C9	H23	119.236	C12	C4	H18	118.272
C12	C10	C13	121.528	C12	C10	H24	119.236
C13	C5	H19	118.272	C13	C10	H24	119.236
C14	C8	H22	118.272	C14	C9	H23	119.236

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.202
2	C	-0.178
3	C	-0.178
4	C	-0.202
5	C	-0.202
6	C	-0.178
7	C	-0.178
8	C	-0.202
9	C	-0.295
10	C	-0.295
11	C	0.109
12	C	0.109
13	C	0.109
14	C	0.109
15	H	0.167
16	H	0.167
17	H	0.167
18	H	0.167
19	H	0.167
20	H	0.167
21	H	0.167
22	H	0.167
23	H	0.167
24	H	0.167

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	-86.290	0.000	0.000
y	0.000	-68.431	0.000
z	0.000	0.000	-69.408

Traceless
	x	y	z
x	-17.371	0.000	0.000
y	0.000	9.418	0.000
z	0.000	0.000	7.953

Polar
3z²-r²	15.906
x²-y²	-17.859
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	6.608	0.000	0.000
y	0.000	39.466	0.000
z	0.000	0.000	22.117

<r²> (average value of r²) Å²

<r²>	796.149
(<r²>)^1/2	28.216

All results from a given calculation for C₁₄H₁₀ (Anthracene)

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

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)