CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-536.354557
Energy at 298.15K	-536.365007
HF Energy	-536.354557
Nuclear repulsion energy	765.728713

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3227	3102	0.00
2	A_g	3197	3073	0.00
3	A_g	3189	3065	0.00
4	A_g	1591	1530	0.00
5	A_g	1530	1471	0.00
6	A_g	1428	1373	0.00
7	A_g	1309	1259	0.00
8	A_g	1233	1186	0.00
9	A_g	1038	998	0.00
10	A_g	770	740	0.00
11	A_g	661	636	0.00
12	A_g	406	391	0.00
13	A_u	1027	987	0.00
14	A_u	879	845	0.00
15	A_u	771	741	0.00
16	A_u	508	488	0.00
17	A_u	124	119	0.00
18	B_1g	993	955	0.00
19	B_1g	780	750	0.00
20	B_1g	486	467	0.00
21	B_1g	236	227	0.00
22	B_1u	3212	3087	37.74
23	B_1u	3193	3069	6.71
24	B_1u	3187	3063	6.41
25	B_1u	1674	1609	10.66
26	B_1u	1505	1447	3.54
27	B_1u	1358	1305	2.23
28	B_1u	1322	1271	11.39
29	B_1u	1204	1158	6.61
30	B_1u	945	908	1.62
31	B_1u	677	651	0.44
32	B_1u	240	231	1.37
33	B_2g	1028	988	0.00
34	B_2g	934	898	0.00
35	B_2g	858	824	0.00
36	B_2g	795	764	0.00
37	B_2g	609	586	0.00
38	B_2g	273	262	0.00
39	B_2u	3226	3101	44.87
40	B_2u	3196	3072	0.29
41	B_2u	1583	1521	5.48
42	B_2u	1507	1449	7.00
43	B_2u	1428	1373	0.02
44	B_2u	1384	1331	6.78
45	B_2u	1217	1170	0.44
46	B_2u	1196	1150	5.03
47	B_2u	1032	992	4.20
48	B_2u	822	790	0.01
49	B_2u	637	612	7.97
50	B_3g	3212	3087	0.00
51	B_3g	3192	3068	0.00
52	B_3g	1668	1603	0.00
53	B_3g	1630	1567	0.00
54	B_3g	1449	1393	0.00
55	B_3g	1333	1281	0.00
56	B_3g	1248	1200	0.00
57	B_3g	1139	1095	0.00
58	B_3g	956	919	0.00
59	B_3g	551	529	0.00
60	B_3g	405	389	0.00
61	B_3u	999	960	10.17
62	B_3u	913	877	87.88
63	B_3u	748	719	106.27
64	B_3u	478	459	30.12
65	B_3u	390	375	0.03
66	B_3u	92	89	1.84

Unscaled Zero Point Vibrational Energy (zpe) 43012.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 41343.5 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 B3PW91/3-21G

A	B	C
0.07151	0.01508	0.01245

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

Geometric Data calculated at B3PW91/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.477	1.407
C2	3.657	0.713
C3	3.657	-0.713
C4	2.477	-1.407
C5	-2.477	-1.407
C6	-3.657	-0.713
C7	-3.657	0.713
C8	-2.477	1.407
C9	0.000	1.405
C10	0.000	-1.405
C11	1.222	0.722
C12	1.222	-0.722
C13	-1.222	-0.722
C14	-1.222	0.722
H15	2.473	2.493
H16	4.603	1.243
H17	4.603	-1.243
H18	2.473	-2.493
H19	-2.473	-2.493
H20	-4.603	-1.243
H21	-4.603	1.243
H22	-2.473	2.493
H23	0.000	2.492
H24	0.000	-2.492

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		1.3686	2.4264	2.8148	5.6981	6.4899	6.1729	4.9543	2.4772	3.7480	1.4302	2.4723	4.2681	3.7617	1.0860	2.1321	3.3979	3.9007	6.3026	7.5601	7.0820	5.0682	2.7042	4.6198
C2	1.3686		1.4262	2.4264	6.4899	7.4509	7.3131	6.1729	3.7215	4.2259	2.4349	2.8265	5.0850	4.8782	2.1376	1.0848	2.1734	3.4178	6.9179	8.4881	8.2765	6.3832	4.0664	4.8625
C3	2.4264	1.4262		1.3686	6.1729	7.3131	7.4509	6.4899	4.2259	3.7215	2.8265	2.4349	4.8782	5.0850	3.4178	2.1734	1.0848	2.1376	6.3832	8.2765	8.4881	6.9179	4.8625	4.0664
C4	2.8148	2.4264	1.3686		4.9543	6.1729	6.4899	5.6981	3.7480	2.4772	2.4723	1.4302	3.7617	4.2681	3.9007	3.3979	2.1321	1.0860	5.0682	7.0820	7.5601	6.3026	4.6198	2.7042
C5	5.6981	6.4899	6.1729	4.9543		1.3686	2.4264	2.8148	3.7480	2.4772	4.2681	3.7617	1.4302	2.4723	6.3026	7.5601	7.0820	5.0682	1.0860	2.1321	3.3979	3.9007	4.6198	2.7042
C6	6.4899	7.4509	7.3131	6.1729	1.3686		1.4262	2.4264	4.2259	3.7215	5.0850	4.8782	2.4349	2.8265	6.9179	8.4881	8.2765	6.3832	2.1376	1.0848	2.1734	3.4178	4.8625	4.0664
C7	6.1729	7.3131	7.4509	6.4899	2.4264	1.4262		1.3686	3.7215	4.2259	4.8782	5.0850	2.8265	2.4349	6.3832	8.2765	8.4881	6.9179	3.4178	2.1734	1.0848	2.1376	4.0664	4.8625
C8	4.9543	6.1729	6.4899	5.6981	2.8148	2.4264	1.3686		2.4772	3.7480	3.7617	4.2681	2.4723	1.4302	5.0682	7.0820	7.5601	6.3026	3.9007	3.3979	2.1321	1.0860	2.7042	4.6198
C9	2.4772	3.7215	4.2259	3.7480	3.7480	4.2259	3.7215	2.4772		2.8106	1.3996	2.4534	2.4534	1.3996	2.7021	4.6058	5.3106	4.6170	4.6170	5.3106	4.6058	2.7021	1.0868	3.8974
C10	3.7480	4.2259	3.7215	2.4772	2.4772	3.7215	4.2259	3.7480	2.8106		2.4534	1.3996	1.3996	2.4534	4.6170	5.3106	4.6058	2.7021	2.7021	4.6058	5.3106	4.6170	3.8974	1.0868
C11	1.4302	2.4349	2.8265	2.4723	4.2681	5.0850	4.8782	3.7617	1.3996	2.4534		1.4447	2.8385	2.4433	2.1687	3.4212	3.9112	3.4507	4.8984	6.1474	5.8478	4.0975	2.1505	3.4388
C12	2.4723	2.8265	2.4349	1.4302	3.7617	4.8782	5.0850	4.2681	2.4534	1.3996	1.4447		2.4433	2.8385	3.4507	3.9112	3.4212	2.1687	4.0975	5.8478	6.1474	4.8984	3.4388	2.1505
C13	4.2681	5.0850	4.8782	3.7617	1.4302	2.4349	2.8265	2.4723	2.4534	1.3996	2.8385	2.4433		1.4447	4.8984	6.1474	5.8478	4.0975	2.1687	3.4212	3.9112	3.4507	3.4388	2.1505
C14	3.7617	4.8782	5.0850	4.2681	2.4723	2.8265	2.4349	1.4302	1.3996	2.4534	2.4433	2.8385	1.4447		4.0975	5.8478	6.1474	4.8984	3.4507	3.9112	3.4212	2.1687	2.1505	3.4388
H15	1.0860	2.1376	3.4178	3.9007	6.3026	6.9179	6.3832	5.0682	2.7021	4.6170	2.1687	3.4507	4.8984	4.0975		2.4692	4.3010	4.9867	7.0240	8.0023	7.1858	4.9467	2.4734	5.5653
H16	2.1321	1.0848	2.1734	3.3979	7.5601	8.4881	8.2765	7.0820	4.6058	5.3106	3.4212	3.9112	6.1474	5.8478	2.4692		2.4870	4.3010	8.0023	9.5358	9.2058	7.1858	4.7693	5.9280
H17	3.3979	2.1734	1.0848	2.1321	7.0820	8.2765	8.4881	7.5601	5.3106	4.6058	3.9112	3.4212	5.8478	6.1474	4.3010	2.4870		2.4692	7.1858	9.2058	9.5358	8.0023	5.9280	4.7693
H18	3.9007	3.4178	2.1376	1.0860	5.0682	6.3832	6.9179	6.3026	4.6170	2.7021	3.4507	2.1687	4.0975	4.8984	4.9867	4.3010	2.4692		4.9467	7.1858	8.0023	7.0240	5.5653	2.4734
H19	6.3026	6.9179	6.3832	5.0682	1.0860	2.1376	3.4178	3.9007	4.6170	2.7021	4.8984	4.0975	2.1687	3.4507	7.0240	8.0023	7.1858	4.9467		2.4692	4.3010	4.9867	5.5653	2.4734
H20	7.5601	8.4881	8.2765	7.0820	2.1321	1.0848	2.1734	3.3979	5.3106	4.6058	6.1474	5.8478	3.4212	3.9112	8.0023	9.5358	9.2058	7.1858	2.4692		2.4870	4.3010	5.9280	4.7693
H21	7.0820	8.2765	8.4881	7.5601	3.3979	2.1734	1.0848	2.1321	4.6058	5.3106	5.8478	6.1474	3.9112	3.4212	7.1858	9.2058	9.5358	8.0023	4.3010	2.4870		2.4692	4.7693	5.9280
H22	5.0682	6.3832	6.9179	6.3026	3.9007	3.4178	2.1376	1.0860	2.7021	4.6170	4.0975	4.8984	3.4507	2.1687	4.9467	7.1858	8.0023	7.0240	4.9867	4.3010	2.4692		2.4734	5.5653
H23	2.7042	4.0664	4.8625	4.6198	4.6198	4.8625	4.0664	2.7042	1.0868	3.8974	2.1505	3.4388	3.4388	2.1505	2.4734	4.7693	5.9280	5.5653	5.5653	5.9280	4.7693	2.4734		4.9843
H24	4.6198	4.8625	4.0664	2.7042	2.7042	4.0664	4.8625	4.6198	3.8974	1.0868	3.4388	2.1505	2.1505	3.4388	5.5653	5.9280	4.7693	2.4734	2.4734	4.7693	5.9280	5.5653	4.9843

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.484	C1	C2	H16	120.249
C1	C11	C9	122.175	C1	C11	C12	118.619
C2	C1	C11	120.897	C2	C1	H15	120.684
C2	C3	C4	120.484	C2	C3	H17	119.267
C3	C2	H16	119.267	C3	C4	C12	120.897
C3	C4	H18	120.684	C4	C3	H17	120.249
C4	C12	C10	122.175	C4	C12	C11	118.619
C5	C6	C7	120.484	C5	C6	H20	120.249
C5	C13	C10	122.175	C5	C13	C14	118.619
C6	C5	C13	120.897	C6	C5	H19	120.684
C6	C7	C8	120.484	C6	C7	H21	119.267
C7	C6	H20	119.267	C7	C8	C14	120.897
C7	C8	H22	120.684	C8	C7	H21	120.249
C8	C14	C9	122.175	C8	C14	C13	118.619
C9	C11	C12	119.206	C9	C14	C13	119.206
C10	C12	C11	119.206	C10	C13	C14	119.206
C11	C1	H15	118.419	C11	C9	C14	121.587
C11	C9	H23	119.206	C12	C4	H18	118.419
C12	C10	C13	121.587	C12	C10	H24	119.206
C13	C5	H19	118.419	C13	C10	H24	119.206
C14	C8	H22	118.419	C14	C9	H23	119.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.202
2	C	-0.217
3	C	-0.217
4	C	-0.202
5	C	-0.202
6	C	-0.217
7	C	-0.217
8	C	-0.202
9	C	-0.209
10	C	-0.209
11	C	-0.015
12	C	-0.015
13	C	-0.015
14	C	-0.015
15	H	0.215
16	H	0.218
17	H	0.218
18	H	0.215
19	H	0.215
20	H	0.218
21	H	0.218
22	H	0.215
23	H	0.210
24	H	0.210

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	-89.696	0.000	0.000
y	0.000	-67.461	0.000
z	0.000	0.000	-68.379

Traceless
	x	y	z
x	-21.776	0.000	0.000
y	0.000	11.577	0.000
z	0.000	0.000	10.199

Polar
3z²-r²	20.398
x²-y²	-22.235
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	4.863	0.000	0.000
y	0.000	37.962	0.000
z	0.000	0.000	21.189

<r²> (average value of r²) Å²

<r²>	799.590
(<r²>)^1/2	28.277

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)