CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-535.867517
Energy at 298.15K	-535.877564
HF Energy	-535.867517
Nuclear repulsion energy	760.787724

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3147	3119	0.00
2	A_g	3116	3088	0.00
3	A_g	3107	3079	0.00
4	A_g	1534	1520	0.00
5	A_g	1484	1471	0.00
6	A_g	1383	1370	0.00
7	A_g	1277	1265	0.00
8	A_g	1196	1185	0.00
9	A_g	1013	1003	0.00
10	A_g	746	739	0.00
11	A_g	641	635	0.00
12	A_g	396	392	0.00
13	A_u	975	966	0.00
14	A_u	841	833	0.00
15	A_u	740	734	0.00
16	A_u	488	484	0.00
17	A_u	120	119	0.00
18	B_1g	942	933	0.00
19	B_1g	748	741	0.00
20	B_1g	467	462	0.00
21	B_1g	228	226	0.00
22	B_1u	3132	3104	38.04
23	B_1u	3112	3084	8.42
24	B_1u	3105	3077	8.97
25	B_1u	1614	1599	9.10
26	B_1u	1460	1446	3.46
27	B_1u	1315	1303	2.06
28	B_1u	1283	1271	11.87
29	B_1u	1167	1157	5.95
30	B_1u	915	907	1.20
31	B_1u	658	652	0.23
32	B_1u	233	231	1.22
33	B_2g	976	967	0.00
34	B_2g	886	877	0.00
35	B_2g	821	813	0.00
36	B_2g	763	756	0.00
37	B_2g	588	583	0.00
38	B_2g	264	261	0.00
39	B_2u	3147	3118	47.08
40	B_2u	3116	3087	0.34
41	B_2u	1529	1515	4.98
42	B_2u	1461	1448	6.46
43	B_2u	1384	1372	0.00
44	B_2u	1358	1346	5.44
45	B_2u	1182	1171	0.31
46	B_2u	1176	1165	5.18
47	B_2u	1007	998	4.26
48	B_2u	800	792	0.00
49	B_2u	619	613	7.35
50	B_3g	3132	3103	0.00
51	B_3g	3112	3084	0.00
52	B_3g	1605	1590	0.00
53	B_3g	1575	1560	0.00
54	B_3g	1405	1392	0.00
55	B_3g	1290	1278	0.00
56	B_3g	1212	1201	0.00
57	B_3g	1107	1097	0.00
58	B_3g	928	919	0.00
59	B_3g	533	528	0.00
60	B_3g	391	388	0.00
61	B_3u	947	938	8.40
62	B_3u	866	858	82.10
63	B_3u	717	710	94.07
64	B_3u	458	454	26.40
65	B_3u	377	373	0.01
66	B_3u	89	88	1.76

Unscaled Zero Point Vibrational Energy (zpe) 41699.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 41319.8 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 PBEPBE/3-21G

A	B	C
0.07056	0.01489	0.01230

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.491	1.416
C2	3.680	0.716
C3	3.680	-0.716
C4	2.491	-1.416
C5	-2.491	-1.416
C6	-3.680	-0.716
C7	-3.680	0.716
C8	-2.491	1.416
C9	0.000	1.416
C10	0.000	-1.416
C11	1.230	0.728
C12	1.230	-0.728
C13	-1.230	-0.728
C14	-1.230	0.728
H15	2.486	2.511
H16	4.633	1.251
H17	4.633	-1.251
H18	2.486	-2.511
H19	-2.486	-2.511
H20	-4.633	-1.251
H21	-4.633	1.251
H22	-2.486	2.511
H23	0.000	2.511
H24	0.000	-2.511

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		1.3801	2.4420	2.8329	5.7308	6.5291	6.2106	4.9816	2.4908	3.7716	1.4362	2.4880	4.2949	3.7840	1.0942	2.1490	3.4213	3.9271	6.3397	7.6072	7.1261	5.0958	2.7206	4.6506
C2	1.3801		1.4326	2.4420	6.5291	7.4985	7.3603	6.2106	3.7460	4.2531	2.4501	2.8444	5.1184	4.9103	2.1553	1.0929	2.1859	3.4408	6.9596	8.5431	8.3307	6.4220	4.0944	4.8947
C3	2.4420	1.4326		1.3801	6.2106	7.3603	7.4985	6.5291	4.2531	3.7460	2.8444	2.4501	4.9103	5.1184	3.4408	2.1859	1.0929	2.1553	6.4220	8.3307	8.5431	6.9596	4.8947	4.0944
C4	2.8329	2.4420	1.3801		4.9816	6.2106	6.5291	5.7308	3.7716	2.4908	2.4880	1.4362	3.7840	4.2949	3.9271	3.4213	2.1490	1.0942	5.0958	7.1261	7.6072	6.3397	4.6506	2.7206
C5	5.7308	6.5291	6.2106	4.9816		1.3801	2.4420	2.8329	3.7716	2.4908	4.2949	3.7840	1.4362	2.4880	6.3397	7.6072	7.1261	5.0958	1.0942	2.1490	3.4213	3.9271	4.6506	2.7206
C6	6.5291	7.4985	7.3603	6.2106	1.3801		1.4326	2.4420	4.2531	3.7460	5.1184	4.9103	2.4501	2.8444	6.9596	8.5431	8.3307	6.4220	2.1553	1.0929	2.1859	3.4408	4.8947	4.0944
C7	6.2106	7.3603	7.4985	6.5291	2.4420	1.4326		1.3801	3.7460	4.2531	4.9103	5.1184	2.8444	2.4501	6.4220	8.3307	8.5431	6.9596	3.4408	2.1859	1.0929	2.1553	4.0944	4.8947
C8	4.9816	6.2106	6.5291	5.7308	2.8329	2.4420	1.3801		2.4908	3.7716	3.7840	4.2949	2.4880	1.4362	5.0958	7.1261	7.6072	6.3397	3.9271	3.4213	2.1490	1.0942	2.7206	4.6506
C9	2.4908	3.7460	4.2531	3.7716	3.7716	4.2531	3.7460	2.4908		2.8312	1.4090	2.4719	2.4719	1.4090	2.7166	4.6363	5.3459	4.6472	4.6472	5.3459	4.6363	2.7166	1.0952	3.9265
C10	3.7716	4.2531	3.7460	2.4908	2.4908	3.7460	4.2531	3.7716	2.8312		2.4719	1.4090	1.4090	2.4719	4.6472	5.3459	4.6363	2.7166	2.7166	4.6363	5.3459	4.6472	3.9265	1.0952
C11	1.4362	2.4501	2.8444	2.4880	4.2949	5.1184	4.9103	3.7840	1.4090	2.4719		1.4570	2.8592	2.4602	2.1803	3.4432	3.9370	3.4741	4.9297	6.1885	5.8867	4.1214	2.1656	3.4650
C12	2.4880	2.8444	2.4501	1.4362	3.7840	4.9103	5.1184	4.2949	2.4719	1.4090	1.4570		2.4602	2.8592	3.4741	3.9370	3.4432	2.1803	4.1214	5.8867	6.1885	4.9297	3.4650	2.1656
C13	4.2949	5.1184	4.9103	3.7840	1.4362	2.4501	2.8444	2.4880	2.4719	1.4090	2.8592	2.4602		1.4570	4.9297	6.1885	5.8867	4.1214	2.1803	3.4432	3.9370	3.4741	3.4650	2.1656
C14	3.7840	4.9103	5.1184	4.2949	2.4880	2.8444	2.4501	1.4362	1.4090	2.4719	2.4602	2.8592	1.4570		4.1214	5.8867	6.1885	4.9297	3.4741	3.9370	3.4432	2.1803	2.1656	3.4650
H15	1.0942	2.1553	3.4408	3.9271	6.3397	6.9596	6.4220	5.0958	2.7166	4.6472	2.1803	3.4741	4.9297	4.1214		2.4896	4.3312	5.0213	7.0665	8.0521	7.2301	4.9722	2.4861	5.6032
H16	2.1490	1.0929	2.1859	3.4213	7.6072	8.5431	8.3307	7.1261	4.6363	5.3459	3.4432	3.9370	6.1885	5.8867	2.4896		2.5017	4.3312	8.0521	9.5985	9.2668	7.2301	4.8017	5.9681
H17	3.4213	2.1859	1.0929	2.1490	7.1261	8.3307	8.5431	7.6072	5.3459	4.6363	3.9370	3.4432	5.8867	6.1885	4.3312	2.5017		2.4896	7.2301	9.2668	9.5985	8.0521	5.9681	4.8017
H18	3.9271	3.4408	2.1553	1.0942	5.0958	6.4220	6.9596	6.3397	4.6472	2.7166	3.4741	2.1803	4.1214	4.9297	5.0213	4.3312	2.4896		4.9722	7.2301	8.0521	7.0665	5.6032	2.4861
H19	6.3397	6.9596	6.4220	5.0958	1.0942	2.1553	3.4408	3.9271	4.6472	2.7166	4.9297	4.1214	2.1803	3.4741	7.0665	8.0521	7.2301	4.9722		2.4896	4.3312	5.0213	5.6032	2.4861
H20	7.6072	8.5431	8.3307	7.1261	2.1490	1.0929	2.1859	3.4213	5.3459	4.6363	6.1885	5.8867	3.4432	3.9370	8.0521	9.5985	9.2668	7.2301	2.4896		2.5017	4.3312	5.9681	4.8017
H21	7.1261	8.3307	8.5431	7.6072	3.4213	2.1859	1.0929	2.1490	4.6363	5.3459	5.8867	6.1885	3.9370	3.4432	7.2301	9.2668	9.5985	8.0521	4.3312	2.5017		2.4896	4.8017	5.9681
H22	5.0958	6.4220	6.9596	6.3397	3.9271	3.4408	2.1553	1.0942	2.7166	4.6472	4.1214	4.9297	3.4741	2.1803	4.9722	7.2301	8.0521	7.0665	5.0213	4.3312	2.4896		2.4861	5.6032
H23	2.7206	4.0944	4.8947	4.6506	4.6506	4.8947	4.0944	2.7206	1.0952	3.9265	2.1656	3.4650	3.4650	2.1656	2.4861	4.8017	5.9681	5.6032	5.6032	5.9681	4.8017	2.4861		5.0217
H24	4.6506	4.8947	4.0944	2.7206	2.7206	4.0944	4.8947	4.6506	3.9265	1.0952	3.4650	2.1656	2.1656	3.4650	5.6032	5.9681	4.8017	2.4861	2.4861	4.8017	5.9681	5.6032	5.0217

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.485	C1	C2	H16	120.232
C1	C11	C9	122.191	C1	C11	C12	118.621
C2	C1	C11	120.894	C2	C1	H15	120.732
C2	C3	C4	120.485	C2	C3	H17	119.283
C3	C2	H16	119.283	C3	C4	C12	120.894
C3	C4	H18	120.732	C4	C3	H17	120.232
C4	C12	C10	122.191	C4	C12	C11	118.621
C5	C6	C7	120.485	C5	C6	H20	120.232
C5	C13	C10	122.191	C5	C13	C14	118.621
C6	C5	C13	120.894	C6	C5	H19	120.732
C6	C7	C8	120.485	C6	C7	H21	119.283
C7	C6	H20	119.283	C7	C8	C14	120.894
C7	C8	H22	120.732	C8	C7	H21	120.232
C8	C14	C9	122.191	C8	C14	C13	118.621
C9	C11	C12	119.188	C9	C14	C13	119.188
C10	C12	C11	119.188	C10	C13	C14	119.188
C11	C1	H15	118.374	C11	C9	C14	121.624
C11	C9	H23	119.188	C12	C4	H18	118.374
C12	C10	C13	121.624	C12	C10	H24	119.188
C13	C5	H19	118.374	C13	C10	H24	119.188
C14	C8	H22	118.374	C14	C9	H23	119.188

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.192
2	C	-0.197
3	C	-0.197
4	C	-0.192
5	C	-0.192
6	C	-0.197
7	C	-0.197
8	C	-0.192
9	C	-0.204
10	C	-0.204
11	C	0.002
12	C	0.002
13	C	0.002
14	C	0.002
15	H	0.195
16	H	0.199
17	H	0.199
18	H	0.195
19	H	0.195
20	H	0.199
21	H	0.199
22	H	0.195
23	H	0.190
24	H	0.190

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	-89.591	0.000	0.000
y	0.000	-67.830	0.000
z	0.000	0.000	-68.891

Traceless
	x	y	z
x	-21.230	0.000	0.000
y	0.000	11.411	0.000
z	0.000	0.000	9.820

Polar
3z²-r²	19.639
x²-y²	-21.761
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	4.983	0.000	0.000
y	0.000	39.784	0.000
z	0.000	0.000	21.750

<r²> (average value of r²) Å²

<r²>	809.306
(<r²>)^1/2	28.448

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: PBEPBE/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)