CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-536.016688
Energy at 298.15K	-536.027758
HF Energy	-536.016688
Nuclear repulsion energy	770.315741

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3371	3043	0.00
2	A_g	3346	3020	0.00
3	A_g	3338	3013	0.00
4	A_g	1765	1593	0.00
5	A_g	1640	1480	0.00
6	A_g	1565	1413	0.00
7	A_g	1370	1236	0.00
8	A_g	1284	1159	0.00
9	A_g	1086	980	0.00
10	A_g	823	743	0.00
11	A_g	683	617	0.00
12	A_g	422	381	0.00
13	A_u	1120	1011	0.00
14	A_u	956	863	0.00
15	A_u	824	743	0.00
16	A_u	545	492	0.00
17	A_u	134	121	0.00
18	B_1g	1096	989	0.00
19	B_1g	853	770	0.00
20	B_1g	531	480	0.00
21	B_1g	254	230	0.00
22	B_1u	3358	3031	90.86
23	B_1u	3340	3015	10.31
24	B_1u	3335	3010	1.73
25	B_1u	1844	1665	11.86
26	B_1u	1609	1452	0.48
27	B_1u	1451	1310	3.40
28	B_1u	1387	1252	5.38
29	B_1u	1271	1147	5.77
30	B_1u	988	892	4.79
31	B_1u	699	631	3.44
32	B_1u	251	226	1.83
33	B_2g	1121	1012	0.00
34	B_2g	1021	922	0.00
35	B_2g	937	846	0.00
36	B_2g	852	769	0.00
37	B_2g	636	574	0.00
38	B_2g	292	263	0.00
39	B_2u	3370	3042	86.49
40	B_2u	3343	3017	0.60
41	B_2u	1731	1563	8.87
42	B_2u	1608	1451	2.06
43	B_2u	1543	1393	0.05
44	B_2u	1415	1277	5.60
45	B_2u	1283	1158	0.59
46	B_2u	1152	1040	3.14
47	B_2u	1062	958	1.65
48	B_2u	859	775	0.24
49	B_2u	651	588	10.45
50	B_3g	3358	3031	0.00
51	B_3g	3337	3012	0.00
52	B_3g	1850	1670	0.00
53	B_3g	1784	1611	0.00
54	B_3g	1532	1383	0.00
55	B_3g	1403	1267	0.00
56	B_3g	1303	1176	0.00
57	B_3g	1210	1092	0.00
58	B_3g	994	898	0.00
59	B_3g	571	516	0.00
60	B_3g	424	383	0.00
61	B_3u	1100	993	5.91
62	B_3u	1009	911	69.02
63	B_3u	823	742	87.23
64	B_3u	526	474	21.43
65	B_3u	422	381	0.29
66	B_3u	100	90	1.08

Unscaled Zero Point Vibrational Energy (zpe) 45577.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 41138.6 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 HF/6-31G**

A	B	C
0.07245	0.01523	0.01259

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

Geometric Data calculated at HF/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.473	1.400
C2	3.634	0.716
C3	3.634	-0.716
C4	2.473	-1.400
C5	-2.473	-1.400
C6	-3.634	-0.716
C7	-3.634	0.716
C8	-2.473	1.400
C9	0.000	1.391
C10	0.000	-1.391
C11	1.212	0.712
C12	1.212	-0.712
C13	-1.212	-0.712
C14	-1.212	0.712
H15	2.471	2.476
H16	4.573	1.241
H17	4.573	-1.241
H18	2.471	-2.476
H19	-2.471	-2.476
H20	-4.573	-1.241
H21	-4.573	1.241
H22	-2.471	2.476
H23	0.000	2.468
H24	0.000	-2.468

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		1.3475	2.4136	2.7996	5.6829	6.4629	6.1448	4.9455	2.4728	3.7289	1.4358	2.4597	4.2474	3.7486	1.0762	2.1060	3.3740	3.8758	6.2823	7.5242	7.0473	5.0600	2.6937	4.5907
C2	1.3475		1.4322	2.4136	6.4629	7.4076	7.2679	6.1448	3.6961	4.2008	2.4217	2.8116	5.0523	4.8462	2.1091	1.0756	2.1707	3.3972	6.8895	8.4369	8.2235	6.3540	4.0342	4.8316
C3	2.4136	1.4322		1.3475	6.1448	7.2679	7.4076	6.4629	4.2008	3.6961	2.8116	2.4217	4.8462	5.0523	3.3972	2.1707	1.0756	2.1091	6.3540	8.2235	8.4369	6.8895	4.8316	4.0342
C4	2.7996	2.4136	1.3475		4.9455	6.1448	6.4629	5.6829	3.7289	2.4728	2.4597	1.4358	3.7486	4.2474	3.8758	3.3740	2.1060	1.0762	5.0600	7.0473	7.5242	6.2823	4.5907	2.6937
C5	5.6829	6.4629	6.1448	4.9455		1.3475	2.4136	2.7996	3.7289	2.4728	4.2474	3.7486	1.4358	2.4597	6.2823	7.5242	7.0473	5.0600	1.0762	2.1060	3.3740	3.8758	4.5907	2.6937
C6	6.4629	7.4076	7.2679	6.1448	1.3475		1.4322	2.4136	4.2008	3.6961	5.0523	4.8462	2.4217	2.8116	6.8895	8.4369	8.2235	6.3540	2.1091	1.0756	2.1707	3.3972	4.8316	4.0342
C7	6.1448	7.2679	7.4076	6.4629	2.4136	1.4322		1.3475	3.6961	4.2008	4.8462	5.0523	2.8116	2.4217	6.3540	8.2235	8.4369	6.8895	3.3972	2.1707	1.0756	2.1091	4.0342	4.8316
C8	4.9455	6.1448	6.4629	5.6829	2.7996	2.4136	1.3475		2.4728	3.7289	3.7486	4.2474	2.4597	1.4358	5.0600	7.0473	7.5242	6.2823	3.8758	3.3740	2.1060	1.0762	2.6937	4.5907
C9	2.4728	3.6961	4.2008	3.7289	3.7289	4.2008	3.6961	2.4728		2.7825	1.3894	2.4279	2.4279	1.3894	2.6990	4.5753	5.2763	4.5895	4.5895	5.2763	4.5753	2.6990	1.0768	3.8593
C10	3.7289	4.2008	3.6961	2.4728	2.4728	3.6961	4.2008	3.7289	2.7825		2.4279	1.3894	1.3894	2.4279	4.5895	5.2763	4.5753	2.6990	2.6990	4.5753	5.2763	4.5895	3.8593	1.0768
C11	1.4358	2.4217	2.8116	2.4597	4.2474	5.0523	4.8462	3.7486	1.3894	2.4279		1.4248	2.8122	2.4245	2.1670	3.4018	3.8870	3.4280	4.8719	6.1060	5.8092	4.0841	2.1336	3.4037
C12	2.4597	2.8116	2.4217	1.4358	3.7486	4.8462	5.0523	4.2474	2.4279	1.3894	1.4248		2.4245	2.8122	3.4280	3.8870	3.4018	2.1670	4.0841	5.8092	6.1060	4.8719	3.4037	2.1336
C13	4.2474	5.0523	4.8462	3.7486	1.4358	2.4217	2.8116	2.4597	2.4279	1.3894	2.8122	2.4245		1.4248	4.8719	6.1060	5.8092	4.0841	2.1670	3.4018	3.8870	3.4280	3.4037	2.1336
C14	3.7486	4.8462	5.0523	4.2474	2.4597	2.8116	2.4217	1.4358	1.3894	2.4279	2.4245	2.8122	1.4248		4.0841	5.8092	6.1060	4.8719	3.4280	3.8870	3.4018	2.1670	2.1336	3.4037
H15	1.0762	2.1091	3.3972	3.8758	6.2823	6.8895	6.3540	5.0600	2.6990	4.5895	2.1670	3.4280	4.8719	4.0841		2.4374	4.2699	4.9520	6.9967	7.9648	7.1517	4.9429	2.4715	5.5274
H16	2.1060	1.0756	2.1707	3.3740	7.5242	8.4369	8.2235	7.0473	4.5753	5.2763	3.4018	3.8870	6.1060	5.8092	2.4374		2.4820	4.2699	7.9648	9.4764	9.1456	7.1517	4.7346	5.8879
H17	3.3740	2.1707	1.0756	2.1060	7.0473	8.2235	8.4369	7.5242	5.2763	4.5753	3.8870	3.4018	5.8092	6.1060	4.2699	2.4820		2.4374	7.1517	9.1456	9.4764	7.9648	5.8879	4.7346
H18	3.8758	3.3972	2.1091	1.0762	5.0600	6.3540	6.8895	6.2823	4.5895	2.6990	3.4280	2.1670	4.0841	4.8719	4.9520	4.2699	2.4374		4.9429	7.1517	7.9648	6.9967	5.5274	2.4715
H19	6.2823	6.8895	6.3540	5.0600	1.0762	2.1091	3.3972	3.8758	4.5895	2.6990	4.8719	4.0841	2.1670	3.4280	6.9967	7.9648	7.1517	4.9429		2.4374	4.2699	4.9520	5.5274	2.4715
H20	7.5242	8.4369	8.2235	7.0473	2.1060	1.0756	2.1707	3.3740	5.2763	4.5753	6.1060	5.8092	3.4018	3.8870	7.9648	9.4764	9.1456	7.1517	2.4374		2.4820	4.2699	5.8879	4.7346
H21	7.0473	8.2235	8.4369	7.5242	3.3740	2.1707	1.0756	2.1060	4.5753	5.2763	5.8092	6.1060	3.8870	3.4018	7.1517	9.1456	9.4764	7.9648	4.2699	2.4820		2.4374	4.7346	5.8879
H22	5.0600	6.3540	6.8895	6.2823	3.8758	3.3972	2.1091	1.0762	2.6990	4.5895	4.0841	4.8719	3.4280	2.1670	4.9429	7.1517	7.9648	6.9967	4.9520	4.2699	2.4374		2.4715	5.5274
H23	2.6937	4.0342	4.8316	4.5907	4.5907	4.8316	4.0342	2.6937	1.0768	3.8593	2.1336	3.4037	3.4037	2.1336	2.4715	4.7346	5.8879	5.5274	5.5274	5.8879	4.7346	2.4715		4.9362
H24	4.5907	4.8316	4.0342	2.6937	2.6937	4.0342	4.8316	4.5907	3.8593	1.0768	3.4037	2.1336	2.1336	3.4037	5.5274	5.8879	4.7346	2.4715	2.4715	4.7346	5.8879	5.5274	4.9362

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.489	C1	C2	H16	120.302
C1	C11	C9	122.146	C1	C11	C12	118.605
C2	C1	C11	120.906	C2	C1	H15	120.559
C2	C3	C4	120.489	C2	C3	H17	119.209
C3	C2	H16	119.209	C3	C4	C12	120.906
C3	C4	H18	120.559	C4	C3	H17	120.302
C4	C12	C10	122.146	C4	C12	C11	118.605
C5	C6	C7	120.489	C5	C6	H20	120.302
C5	C13	C10	122.146	C5	C13	C14	118.605
C6	C5	C13	120.906	C6	C5	H19	120.559
C6	C7	C8	120.489	C6	C7	H21	119.209
C7	C6	H20	119.209	C7	C8	C14	120.906
C7	C8	H22	120.559	C8	C7	H21	120.302
C8	C14	C9	122.146	C8	C14	C13	118.605
C9	C11	C12	119.249	C9	C14	C13	119.249
C10	C12	C11	119.249	C10	C13	C14	119.249
C11	C1	H15	118.535	C11	C9	C14	121.502
C11	C9	H23	119.249	C12	C4	H18	118.535
C12	C10	C13	121.502	C12	C10	H24	119.249
C13	C5	H19	118.535	C13	C10	H24	119.249
C14	C8	H22	118.535	C14	C9	H23	119.249

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.113
2	C	-0.163
3	C	-0.163
4	C	-0.113
5	C	-0.113
6	C	-0.163
7	C	-0.163
8	C	-0.113
9	C	-0.141
10	C	-0.141
11	C	-0.035
12	C	-0.035
13	C	-0.035
14	C	-0.035
15	H	0.152
16	H	0.151
17	H	0.151
18	H	0.152
19	H	0.152
20	H	0.151
21	H	0.151
22	H	0.152
23	H	0.157
24	H	0.157

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	-88.315	0.000	0.000
y	0.000	-69.770	0.000
z	0.000	0.000	-70.319

Traceless
	x	y	z
x	-18.271	0.000	0.000
y	0.000	9.547	0.000
z	0.000	0.000	8.724

Polar
3z²-r²	17.447
x²-y²	-18.546
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	6.626	0.000	0.000
y	0.000	35.869	0.000
z	0.000	0.000	21.227

<r²> (average value of r²) Å²

<r²>	792.181
(<r²>)^1/2	28.146

All results from a given calculation for C₁₄H₁₀ (Anthracene)

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

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)