CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-538.871582
Energy at 298.15K	-538.881564
HF Energy	-538.871582
Nuclear repulsion energy	760.883952

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3135	3116	0.00
2	A_g	3108	3090	0.00
3	A_g	3098	3080	0.00
4	A_g	1562	1553	0.00
5	A_g	1478	1470	0.00
6	A_g	1423	1415	0.00
7	A_g	1268	1261	0.00
8	A_g	1138	1132	0.00
9	A_g	1015	1010	0.00
10	A_g	747	743	0.00
11	A_g	616	612	0.00
12	A_g	389	387	0.00
13	A_u	964	958	0.00
14	A_u	850	845	0.00
15	A_u	748	744	0.00
16	A_u	493	490	0.00
17	A_u	118	117	0.00
18	B_1g	935	930	0.00
19	B_1g	750	745	0.00
20	B_1g	472	469	0.00
21	B_1g	231	229	0.00
22	B_1u	3122	3104	51.84
23	B_1u	3103	3085	9.63
24	B_1u	3096	3078	16.17
25	B_1u	1633	1624	4.51
26	B_1u	1446	1437	1.48
27	B_1u	1299	1292	7.79
28	B_1u	1240	1233	5.59
29	B_1u	1129	1122	7.56
30	B_1u	884	879	1.12
31	B_1u	642	638	0.31
32	B_1u	228	227	1.23
33	B_2g	964	959	0.00
34	B_2g	896	891	0.00
35	B_2g	826	821	0.00
36	B_2g	769	765	0.00
37	B_2g	577	574	0.00
38	B_2g	263	262	0.00
39	B_2u	3134	3116	48.98
40	B_2u	3107	3089	0.02
41	B_2u	1548	1539	4.89
42	B_2u	1436	1428	1.03
43	B_2u	1400	1392	4.18
44	B_2u	1386	1378	1.08
45	B_2u	1154	1147	3.62
46	B_2u	1129	1123	0.42
47	B_2u	1012	1006	7.16
48	B_2u	809	804	0.03
49	B_2u	596	593	7.76
50	B_3g	3122	3103	0.00
51	B_3g	3102	3084	0.00
52	B_3g	1633	1623	0.00
53	B_3g	1586	1577	0.00
54	B_3g	1359	1351	0.00
55	B_3g	1239	1232	0.00
56	B_3g	1162	1155	0.00
57	B_3g	1095	1089	0.00
58	B_3g	895	890	0.00
59	B_3g	515	512	0.00
60	B_3g	380	378	0.00
61	B_3u	940	935	4.64
62	B_3u	871	866	37.86
63	B_3u	720	716	54.81
64	B_3u	465	463	17.24
65	B_3u	376	374	0.01
66	B_3u	90	90	0.98

Unscaled Zero Point Vibrational Energy (zpe) 41456.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 41216.3 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 PBEPBE/cc-pVDZ

A	B	C
0.07074	0.01489	0.01230

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.490	1.414
C2	3.681	0.715
C3	3.681	-0.715
C4	2.490	-1.414
C5	-2.490	-1.414
C6	-3.681	-0.715
C7	-3.681	0.715
C8	-2.490	1.414
C9	0.000	1.412
C10	0.000	-1.412
C11	1.231	0.727
C12	1.231	-0.727
C13	-1.231	-0.727
C14	-1.231	0.727
H15	2.487	2.515
H16	4.638	1.256
H17	4.638	-1.256
H18	2.487	-2.515
H19	-2.487	-2.515
H20	-4.638	-1.256
H21	-4.638	1.256
H22	-2.487	2.515
H23	0.000	2.513
H24	0.000	-2.513

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		1.3810	2.4396	2.8281	5.7267	6.5276	6.2101	4.9796	2.4898	3.7662	1.4339	2.4836	4.2931	3.7839	1.1008	2.1543	3.4274	3.9289	6.3407	7.6119	7.1299	5.0971	2.7217	4.6502
C2	1.3810		1.4300	2.4396	6.5276	7.4992	7.3616	6.2101	3.7462	4.2510	2.4496	2.8425	5.1193	4.9121	2.1598	1.0999	2.1915	3.4434	6.9623	8.5495	8.3367	6.4250	4.0967	4.8961
C3	2.4396	1.4300		1.3810	6.2101	7.3616	7.4992	6.5276	4.2510	3.7462	2.8425	2.4496	4.9121	5.1193	3.4434	2.1915	1.0999	2.1598	6.4250	8.3367	8.5495	6.9623	4.8961	4.0967
C4	2.8281	2.4396	1.3810		4.9796	6.2101	6.5276	5.7267	3.7662	2.4898	2.4836	1.4339	3.7839	4.2931	3.9289	3.4274	2.1543	1.1008	5.0971	7.1299	7.6119	6.3407	4.6502	2.7217
C5	5.7267	6.5276	6.2101	4.9796		1.3810	2.4396	2.8281	3.7662	2.4898	4.2931	3.7839	1.4339	2.4836	6.3407	7.6119	7.1299	5.0971	1.1008	2.1543	3.4274	3.9289	4.6502	2.7217
C6	6.5276	7.4992	7.3616	6.2101	1.3810		1.4300	2.4396	4.2510	3.7462	5.1193	4.9121	2.4496	2.8425	6.9623	8.5495	8.3367	6.4250	2.1598	1.0999	2.1915	3.4434	4.8961	4.0967
C7	6.2101	7.3616	7.4992	6.5276	2.4396	1.4300		1.3810	3.7462	4.2510	4.9121	5.1193	2.8425	2.4496	6.4250	8.3367	8.5495	6.9623	3.4434	2.1915	1.0999	2.1598	4.0967	4.8961
C8	4.9796	6.2101	6.5276	5.7267	2.8281	2.4396	1.3810		2.4898	3.7662	3.7839	4.2931	2.4836	1.4339	5.0971	7.1299	7.6119	6.3407	3.9289	3.4274	2.1543	1.1008	2.7217	4.6502
C9	2.4898	3.7462	4.2510	3.7662	3.7662	4.2510	3.7462	2.4898		2.8234	1.4088	2.4678	2.4678	1.4088	2.7207	4.6409	5.3509	4.6479	4.6479	5.3509	4.6409	2.7207	1.1017	3.9252
C10	3.7662	4.2510	3.7462	2.4898	2.4898	3.7462	4.2510	3.7662	2.8234		2.4678	1.4088	1.4088	2.4678	4.6479	5.3509	4.6409	2.7207	2.7207	4.6409	5.3509	4.6479	3.9252	1.1017
C11	1.4339	2.4496	2.8425	2.4836	4.2931	5.1193	4.9121	3.7839	1.4088	2.4678		1.4540	2.8597	2.4625	2.1848	3.4479	3.9423	3.4766	4.9330	6.1956	5.8934	4.1257	2.1696	3.4665
C12	2.4836	2.8425	2.4496	1.4339	3.7839	4.9121	5.1193	4.2931	2.4678	1.4088	1.4540		2.4625	2.8597	3.4766	3.9423	3.4479	2.1848	4.1257	5.8934	6.1956	4.9330	3.4665	2.1696
C13	4.2931	5.1193	4.9121	3.7839	1.4339	2.4496	2.8425	2.4836	2.4678	1.4088	2.8597	2.4625		1.4540	4.9330	6.1956	5.8934	4.1257	2.1848	3.4479	3.9423	3.4766	3.4665	2.1696
C14	3.7839	4.9121	5.1193	4.2931	2.4836	2.8425	2.4496	1.4339	1.4088	2.4678	2.4625	2.8597	1.4540		4.1257	5.8934	6.1956	4.9330	3.4766	3.9423	3.4479	2.1848	2.1696	3.4665
H15	1.1008	2.1598	3.4434	3.9289	6.3407	6.9623	6.4250	5.0971	2.7207	4.6479	2.1848	3.4766	4.9330	4.1257		2.4924	4.3416	5.0297	7.0738	8.0617	7.2356	4.9740	2.4870	5.6097
H16	2.1543	1.0999	2.1915	3.4274	7.6119	8.5495	8.3367	7.1299	4.6409	5.3509	3.4479	3.9423	6.1956	5.8934	2.4924		2.5125	4.3416	8.0617	9.6109	9.2766	7.2356	4.8057	5.9770
H17	3.4274	2.1915	1.0999	2.1543	7.1299	8.3367	8.5495	7.6119	5.3509	4.6409	3.9423	3.4479	5.8934	6.1956	4.3416	2.5125		2.4924	7.2356	9.2766	9.6109	8.0617	5.9770	4.8057
H18	3.9289	3.4434	2.1598	1.1008	5.0971	6.4250	6.9623	6.3407	4.6479	2.7207	3.4766	2.1848	4.1257	4.9330	5.0297	4.3416	2.4924		4.9740	7.2356	8.0617	7.0738	5.6097	2.4870
H19	6.3407	6.9623	6.4250	5.0971	1.1008	2.1598	3.4434	3.9289	4.6479	2.7207	4.9330	4.1257	2.1848	3.4766	7.0738	8.0617	7.2356	4.9740		2.4924	4.3416	5.0297	5.6097	2.4870
H20	7.6119	8.5495	8.3367	7.1299	2.1543	1.0999	2.1915	3.4274	5.3509	4.6409	6.1956	5.8934	3.4479	3.9423	8.0617	9.6109	9.2766	7.2356	2.4924		2.5125	4.3416	5.9770	4.8057
H21	7.1299	8.3367	8.5495	7.6119	3.4274	2.1915	1.0999	2.1543	4.6409	5.3509	5.8934	6.1956	3.9423	3.4479	7.2356	9.2766	9.6109	8.0617	4.3416	2.5125		2.4924	4.8057	5.9770
H22	5.0971	6.4250	6.9623	6.3407	3.9289	3.4434	2.1598	1.1008	2.7207	4.6479	4.1257	4.9330	3.4766	2.1848	4.9740	7.2356	8.0617	7.0738	5.0297	4.3416	2.4924		2.4870	5.6097
H23	2.7217	4.0967	4.8961	4.6502	4.6502	4.8961	4.0967	2.7217	1.1017	3.9252	2.1696	3.4665	3.4665	2.1696	2.4870	4.8057	5.9770	5.6097	5.6097	5.9770	4.8057	2.4870		5.0269
H24	4.6502	4.8961	4.0967	2.7217	2.7217	4.0967	4.8961	4.6502	3.9252	1.1017	3.4665	2.1696	2.1696	3.4665	5.6097	5.9770	4.8057	2.4870	2.4870	4.8057	5.9770	5.6097	5.0269

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.411	C1	C2	H16	120.110
C1	C11	C9	122.291	C1	C11	C12	118.630
C2	C1	C11	120.959	C2	C1	H15	120.558
C2	C3	C4	120.411	C2	C3	H17	119.479
C3	C2	H16	119.479	C3	C4	C12	120.959
C3	C4	H18	120.558	C4	C3	H17	120.110
C4	C12	C10	122.291	C4	C12	C11	118.630
C5	C6	C7	120.411	C5	C6	H20	120.110
C5	C13	C10	122.291	C5	C13	C14	118.630
C6	C5	C13	120.959	C6	C5	H19	120.558
C6	C7	C8	120.411	C6	C7	H21	119.479
C7	C6	H20	119.479	C7	C8	C14	120.959
C7	C8	H22	120.558	C8	C7	H21	120.110
C8	C14	C9	122.291	C8	C14	C13	118.630
C9	C11	C12	119.079	C9	C14	C13	119.079
C10	C12	C11	119.079	C10	C13	C14	119.079
C11	C1	H15	118.483	C11	C9	C14	121.841
C11	C9	H23	119.079	C12	C4	H18	118.483
C12	C10	C13	121.841	C12	C10	H24	119.079
C13	C5	H19	118.483	C13	C10	H24	119.079
C14	C8	H22	118.483	C14	C9	H23	119.079

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.009
2	C	0.030
3	C	0.030
4	C	0.009
5	C	0.009
6	C	0.030
7	C	0.030
8	C	0.009
9	C	-0.038
10	C	-0.038
11	C	0.063
12	C	0.063
13	C	0.063
14	C	0.063
15	H	-0.037
16	H	-0.020
17	H	-0.020
18	H	-0.037
19	H	-0.037
20	H	-0.020
21	H	-0.020
22	H	-0.037
23	H	-0.050
24	H	-0.050

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	-86.964	0.000	0.000
y	0.000	-70.482	0.000
z	0.000	0.000	-71.554

Traceless
	x	y	z
x	-15.946	0.000	0.000
y	0.000	8.777	0.000
z	0.000	0.000	7.170

Polar
3z²-r²	14.339
x²-y²	-16.482
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	7.593	0.000	0.000
y	0.000	43.117	0.000
z	0.000	0.000	23.954

<r²> (average value of r²) Å²

<r²>	809.902
(<r²>)^1/2	28.459

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)