CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-538.890825
Energy at 298.15K	-538.901072
HF Energy	-538.890825
Nuclear repulsion energy	767.340900

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3077	0.00
2	A_g	3210	3051	0.00
3	A_g	3201	3042	0.00
4	A_g	1638	1557	0.00
5	A_g	1548	1471	0.00
6	A_g	1479	1406	0.00
7	A_g	1320	1254	0.00
8	A_g	1199	1140	0.00
9	A_g	1053	1001	0.00
10	A_g	777	738	0.00
11	A_g	639	607	0.00
12	A_g	402	382	0.00
13	A_u	997	948	0.00
14	A_u	873	830	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	966	918	0.00
19	B_1g	777	739	0.00
20	B_1g	488	463	0.00
21	B_1g	237	226	0.00
22	B_1u	3225	3064	54.10
23	B_1u	3206	3046	9.93
24	B_1u	3199	3040	13.74
25	B_1u	1714	1628	7.05
26	B_1u	1513	1437	1.65
27	B_1u	1358	1291	6.60
28	B_1u	1301	1236	7.04
29	B_1u	1185	1126	6.80
30	B_1u	918	872	1.69
31	B_1u	663	630	0.75
32	B_1u	234	223	1.35
33	B_2g	999	949	0.00
34	B_2g	920	874	0.00
35	B_2g	852	810	0.00
36	B_2g	782	743	0.00
37	B_2g	593	564	0.00
38	B_2g	273	259	0.00
39	B_2u	3237	3076	58.06
40	B_2u	3209	3050	0.09
41	B_2u	1621	1541	5.35
42	B_2u	1506	1431	2.21
43	B_2u	1463	1391	1.43
44	B_2u	1414	1344	4.20
45	B_2u	1207	1147	2.69
46	B_2u	1179	1120	1.62
47	B_2u	1049	997	5.08
48	B_2u	838	796	0.02
49	B_2u	617	586	8.56
50	B_3g	3224	3064	0.00
51	B_3g	3205	3046	0.00
52	B_3g	1715	1630	0.00
53	B_3g	1662	1580	0.00
54	B_3g	1429	1358	0.00
55	B_3g	1309	1244	0.00
56	B_3g	1223	1162	0.00
57	B_3g	1144	1087	0.00
58	B_3g	928	882	0.00
59	B_3g	532	506	0.00
60	B_3g	392	372	0.00
61	B_3u	971	923	7.15
62	B_3u	897	853	65.80
63	B_3u	746	709	71.70
64	B_3u	483	459	16.94
65	B_3u	388	369	0.09
66	B_3u	93	88	1.10

Unscaled Zero Point Vibrational Energy (zpe) 43022.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 40884.4 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 PBE1PBE/6-31G*

A	B	C
0.07190	0.01514	0.01250

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.471	1.403
C2	3.649	0.711
C3	3.649	-0.711
C4	2.471	-1.403
C5	-2.471	-1.403
C6	-3.649	-0.711
C7	-3.649	0.711
C8	-2.471	1.403
C9	0.000	1.400
C10	0.000	-1.400
C11	1.220	0.720
C12	1.220	-0.720
C13	-1.220	-0.720
C14	-1.220	0.720
H15	2.468	2.491
H16	4.596	1.245
H17	4.596	-1.245
H18	2.468	-2.491
H19	-2.468	-2.491
H20	-4.596	-1.245
H21	-4.596	1.245
H22	-2.468	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		1.3664	2.4207	2.8068	5.6842	6.4759	6.1599	4.9428	2.4714	3.7370	1.4260	2.4645	4.2584	3.7542	1.0876	2.1305	3.3953	3.8945	6.2901	7.5473	7.0691	5.0578	2.6990	4.6101
C2	1.3664		1.4226	2.4207	6.4759	7.4363	7.2990	6.1599	3.7139	4.2161	2.4295	2.8196	5.0754	4.8695	2.1362	1.0866	2.1733	3.4133	6.9050	8.4744	8.2627	6.3712	4.0591	4.8535
C3	2.4207	1.4226		1.3664	6.1599	7.2990	7.4363	6.4759	4.2161	3.7139	2.8196	2.4295	4.8695	5.0754	3.4133	2.1733	1.0866	2.1362	6.3712	8.2627	8.4744	6.9050	4.8535	4.0591
C4	2.8068	2.4207	1.3664		4.9428	6.1599	6.4759	5.6842	3.7370	2.4714	2.4645	1.4260	3.7542	4.2584	3.8945	3.3953	2.1305	1.0876	5.0578	7.0691	7.5473	6.2901	4.6101	2.6990
C5	5.6842	6.4759	6.1599	4.9428		1.3664	2.4207	2.8068	3.7370	2.4714	4.2584	3.7542	1.4260	2.4645	6.2901	7.5473	7.0691	5.0578	1.0876	2.1305	3.3953	3.8945	4.6101	2.6990
C6	6.4759	7.4363	7.2990	6.1599	1.3664		1.4226	2.4207	4.2161	3.7139	5.0754	4.8695	2.4295	2.8196	6.9050	8.4744	8.2627	6.3712	2.1362	1.0866	2.1733	3.4133	4.8535	4.0591
C7	6.1599	7.2990	7.4363	6.4759	2.4207	1.4226		1.3664	3.7139	4.2161	4.8695	5.0754	2.8196	2.4295	6.3712	8.2627	8.4744	6.9050	3.4133	2.1733	1.0866	2.1362	4.0591	4.8535
C8	4.9428	6.1599	6.4759	5.6842	2.8068	2.4207	1.3664		2.4714	3.7370	3.7542	4.2584	2.4645	1.4260	5.0578	7.0691	7.5473	6.2901	3.8945	3.3953	2.1305	1.0876	2.6990	4.6101
C9	2.4714	3.7139	4.2161	3.7370	3.7370	4.2161	3.7139	2.4714		2.7994	1.3967	2.4455	2.4455	1.3967	2.6986	4.5986	5.3026	4.6075	4.6075	5.3026	4.5986	2.6986	1.0886	3.8880
C10	3.7370	4.2161	3.7139	2.4714	2.4714	3.7139	4.2161	3.7370	2.7994		2.4455	1.3967	1.3967	2.4455	4.6075	5.3026	4.5986	2.6986	2.6986	4.5986	5.3026	4.6075	3.8880	1.0886
C11	1.4260	2.4295	2.8196	2.4645	4.2584	5.0754	4.8695	3.7542	1.3967	2.4455		1.4394	2.8329	2.4400	2.1669	3.4166	3.9061	3.4448	4.8899	6.1389	5.8396	4.0914	2.1486	3.4322
C12	2.4645	2.8196	2.4295	1.4260	3.7542	4.8695	5.0754	4.2584	2.4455	1.3967	1.4394		2.4400	2.8329	3.4448	3.9061	3.4166	2.1669	4.0914	5.8396	6.1389	4.8899	3.4322	2.1486
C13	4.2584	5.0754	4.8695	3.7542	1.4260	2.4295	2.8196	2.4645	2.4455	1.3967	2.8329	2.4400		1.4394	4.8899	6.1389	5.8396	4.0914	2.1669	3.4166	3.9061	3.4448	3.4322	2.1486
C14	3.7542	4.8695	5.0754	4.2584	2.4645	2.8196	2.4295	1.4260	1.3967	2.4455	2.4400	2.8329	1.4394		4.0914	5.8396	6.1389	4.8899	3.4448	3.9061	3.4166	2.1669	2.1486	3.4322
H15	1.0876	2.1362	3.4133	3.8945	6.2901	6.9050	6.3712	5.0578	2.6986	4.6075	2.1669	3.4448	4.8899	4.0914		2.4658	4.2996	4.9821	7.0133	7.9912	7.1731	4.9362	2.4681	5.5575
H16	2.1305	1.0866	2.1733	3.3953	7.5473	8.4744	8.2627	7.0691	4.5986	5.3026	3.4166	3.9061	6.1389	5.8396	2.4658		2.4901	4.2996	7.9912	9.5233	9.1919	7.1731	4.7612	5.9212
H17	3.3953	2.1733	1.0866	2.1305	7.0691	8.2627	8.4744	7.5473	5.3026	4.5986	3.9061	3.4166	5.8396	6.1389	4.2996	2.4901		2.4658	7.1731	9.1919	9.5233	7.9912	5.9212	4.7612
H18	3.8945	3.4133	2.1362	1.0876	5.0578	6.3712	6.9050	6.2901	4.6075	2.6986	3.4448	2.1669	4.0914	4.8899	4.9821	4.2996	2.4658		4.9362	7.1731	7.9912	7.0133	5.5575	2.4681
H19	6.2901	6.9050	6.3712	5.0578	1.0876	2.1362	3.4133	3.8945	4.6075	2.6986	4.8899	4.0914	2.1669	3.4448	7.0133	7.9912	7.1731	4.9362		2.4658	4.2996	4.9821	5.5575	2.4681
H20	7.5473	8.4744	8.2627	7.0691	2.1305	1.0866	2.1733	3.3953	5.3026	4.5986	6.1389	5.8396	3.4166	3.9061	7.9912	9.5233	9.1919	7.1731	2.4658		2.4901	4.2996	5.9212	4.7612
H21	7.0691	8.2627	8.4744	7.5473	3.3953	2.1733	1.0866	2.1305	4.5986	5.3026	5.8396	6.1389	3.9061	3.4166	7.1731	9.1919	9.5233	7.9912	4.2996	2.4901		2.4658	4.7612	5.9212
H22	5.0578	6.3712	6.9050	6.2901	3.8945	3.4133	2.1362	1.0876	2.6986	4.6075	4.0914	4.8899	3.4448	2.1669	4.9362	7.1731	7.9912	7.0133	4.9821	4.2996	2.4658		2.4681	5.5575
H23	2.6990	4.0591	4.8535	4.6101	4.6101	4.8535	4.0591	2.6990	1.0886	3.8880	2.1486	3.4322	3.4322	2.1486	2.4681	4.7612	5.9212	5.5575	5.5575	5.9212	4.7612	2.4681		4.9766
H24	4.6101	4.8535	4.0591	2.6990	2.6990	4.0591	4.8535	4.6101	3.8880	1.0886	3.4322	2.1486	2.1486	3.4322	5.5575	5.9212	4.7612	2.4681	2.4681	4.7612	5.9212	5.5575	4.9766

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.435	C1	C2	H16	120.144
C1	C11	C9	122.215	C1	C11	C12	118.650
C2	C1	C11	120.915	C2	C1	H15	120.610
C2	C3	C4	120.435	C2	C3	H17	119.421
C3	C2	H16	119.421	C3	C4	C12	120.915
C3	C4	H18	120.610	C4	C3	H17	120.144
C4	C12	C10	122.215	C4	C12	C11	118.650
C5	C6	C7	120.435	C5	C6	H20	120.144
C5	C13	C10	122.215	C5	C13	C14	118.650
C6	C5	C13	120.915	C6	C5	H19	120.610
C6	C7	C8	120.435	C6	C7	H21	119.421
C7	C6	H20	119.421	C7	C8	C14	120.915
C7	C8	H22	120.610	C8	C7	H21	120.144
C8	C14	C9	122.215	C8	C14	C13	118.650
C9	C11	C12	119.135	C9	C14	C13	119.135
C10	C12	C11	119.135	C10	C13	C14	119.135
C11	C1	H15	118.475	C11	C9	C14	121.730
C11	C9	H23	119.135	C12	C4	H18	118.475
C12	C10	C13	121.730	C12	C10	H24	119.135
C13	C5	H19	118.475	C13	C10	H24	119.135
C14	C8	H22	118.475	C14	C9	H23	119.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.201
2	C	-0.182
3	C	-0.182
4	C	-0.201
5	C	-0.201
6	C	-0.182
7	C	-0.182
8	C	-0.201
9	C	-0.291
10	C	-0.291
11	C	0.102
12	C	0.102
13	C	0.102
14	C	0.102
15	H	0.171
16	H	0.171
17	H	0.171
18	H	0.171
19	H	0.171
20	H	0.171
21	H	0.171
22	H	0.171
23	H	0.170
24	H	0.170

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	-86.379	0.000	0.000
y	0.000	-68.328	0.000
z	0.000	0.000	-69.276

Traceless
	x	y	z
x	-17.577	0.000	0.000
y	0.000	9.500	0.000
z	0.000	0.000	8.077

Polar
3z²-r²	16.154
x²-y²	-18.051
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	6.619	0.000	0.000
y	0.000	39.278	0.000
z	0.000	0.000	22.081

<r²> (average value of r²) Å²

<r²>	796.210
(<r²>)^1/2	28.217

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)