CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-539.166209
Energy at 298.15K	-539.176098
HF Energy	-539.166209
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	3087	0.00
2	A_g	3122	3061	0.00
3	A_g	3113	3052	0.00
4	A_g	1569	1538	0.00
5	A_g	1505	1475	0.00
6	A_g	1417	1389	0.00
7	A_g	1285	1260	0.00
8	A_g	1177	1154	0.00
9	A_g	1024	1004	0.00
10	A_g	754	739	0.00
11	A_g	631	619	0.00
12	A_g	394	387	0.00
13	A_u	949	930	0.00
14	A_u	839	823	0.00
15	A_u	733	719	0.00
16	A_u	490	480	0.00
17	A_u	115	113	0.00
18	B_1g	917	899	0.00
19	B_1g	747	732	0.00
20	B_1g	469	460	0.00
21	B_1g	229	224	0.00
22	B_1u	3135	3074	95.19
23	B_1u	3117	3056	22.79
24	B_1u	3111	3050	15.83
25	B_1u	1645	1613	5.46
26	B_1u	1470	1441	1.33
27	B_1u	1320	1295	4.49
28	B_1u	1274	1249	8.28
29	B_1u	1158	1135	4.60
30	B_1u	900	883	1.35
31	B_1u	651	639	0.50
32	B_1u	232	227	1.19
33	B_2g	950	931	0.00
34	B_2g	880	863	0.00
35	B_2g	819	803	0.00
36	B_2g	757	742	0.00
37	B_2g	573	562	0.00
38	B_2g	262	257	0.00
39	B_2u	3148	3086	105.43
40	B_2u	3121	3060	0.03
41	B_2u	1561	1530	4.14
42	B_2u	1470	1441	1.73
43	B_2u	1407	1380	0.59
44	B_2u	1390	1363	3.56
45	B_2u	1184	1161	2.26
46	B_2u	1164	1141	0.30
47	B_2u	1022	1002	4.44
48	B_2u	815	799	0.00
49	B_2u	608	596	7.63
50	B_3g	3135	3074	0.00
51	B_3g	3116	3055	0.00
52	B_3g	1641	1609	0.00
53	B_3g	1601	1570	0.00
54	B_3g	1398	1371	0.00
55	B_3g	1283	1258	0.00
56	B_3g	1200	1177	0.00
57	B_3g	1113	1091	0.00
58	B_3g	911	893	0.00
59	B_3g	526	515	0.00
60	B_3g	388	380	0.00
61	B_3u	922	903	6.41
62	B_3u	854	837	57.24
63	B_3u	716	702	59.35
64	B_3u	466	457	13.52
65	B_3u	374	366	0.05
66	B_3u	86	84	0.96

Unscaled Zero Point Vibrational Energy (zpe) 41748.9 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 40930.6 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 B97D3/6-31G*

A	B	C
0.07103	0.01496	0.01236

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

Geometric Data calculated at B97D3/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.484	1.412
C2	3.672	0.714
C3	3.672	-0.714
C4	2.484	-1.412
C5	-2.484	-1.412
C6	-3.672	-0.714
C7	-3.672	0.714
C8	-2.484	1.412
C9	0.000	1.410
C10	0.000	-1.410
C11	1.228	0.726
C12	1.228	-0.726
C13	-1.228	-0.726
C14	-1.228	0.726
H15	2.481	2.504
H16	4.622	1.250
H17	4.622	-1.250
H18	2.481	-2.504
H19	-2.481	-2.504
H20	-4.622	-1.250
H21	-4.622	1.250
H22	-2.481	2.504
H23	0.000	2.502
H24	0.000	-2.502

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		1.3778	2.4354	2.8238	5.7149	6.5132	6.1959	4.9685	2.4842	3.7593	1.4312	2.4797	4.2839	3.7751	1.0917	2.1441	3.4145	3.9156	6.3233	7.5888	7.1083	5.0837	2.7129	4.6358
C2	1.3778		1.4280	2.4354	6.5132	7.4821	7.3445	6.1959	3.7376	4.2421	2.4442	2.8369	5.1075	4.9003	2.1499	1.0909	2.1820	3.4311	6.9437	8.5239	8.3118	6.4081	4.0844	4.8815
C3	2.4354	1.4280		1.3778	6.1959	7.3445	7.4821	6.5132	4.2421	3.7376	2.8369	2.4442	4.9003	5.1075	3.4311	2.1820	1.0909	2.1499	6.4081	8.3118	8.5239	6.9437	4.8815	4.0844
C4	2.8238	2.4354	1.3778		4.9685	6.1959	6.5132	5.7149	3.7593	2.4842	2.4797	1.4312	3.7751	4.2839	3.9156	3.4145	2.1441	1.0917	5.0837	7.1083	7.5888	6.3233	4.6358	2.7129
C5	5.7149	6.5132	6.1959	4.9685		1.3778	2.4354	2.8238	3.7593	2.4842	4.2839	3.7751	1.4312	2.4797	6.3233	7.5888	7.1083	5.0837	1.0917	2.1441	3.4145	3.9156	4.6358	2.7129
C6	6.5132	7.4821	7.3445	6.1959	1.3778		1.4280	2.4354	4.2421	3.7376	5.1075	4.9003	2.4442	2.8369	6.9437	8.5239	8.3118	6.4081	2.1499	1.0909	2.1820	3.4311	4.8815	4.0844
C7	6.1959	7.3445	7.4821	6.5132	2.4354	1.4280		1.3778	3.7376	4.2421	4.9003	5.1075	2.8369	2.4442	6.4081	8.3118	8.5239	6.9437	3.4311	2.1820	1.0909	2.1499	4.0844	4.8815
C8	4.9685	6.1959	6.5132	5.7149	2.8238	2.4354	1.3778		2.4842	3.7593	3.7751	4.2839	2.4797	1.4312	5.0837	7.1083	7.5888	6.3233	3.9156	3.4145	2.1441	1.0917	2.7129	4.6358
C9	2.4842	3.7376	4.2421	3.7593	3.7593	4.2421	3.7376	2.4842		2.8192	1.4055	2.4635	2.4635	1.4055	2.7114	4.6250	5.3329	4.6334	4.6334	5.3329	4.6250	2.7114	1.0925	3.9117
C10	3.7593	4.2421	3.7376	2.4842	2.4842	3.7376	4.2421	3.7593	2.8192		2.4635	1.4055	1.4055	2.4635	4.6334	5.3329	4.6250	2.7114	2.7114	4.6250	5.3329	4.6334	3.9117	1.0925
C11	1.4312	2.4442	2.8369	2.4797	4.2839	5.1075	4.9003	3.7751	1.4055	2.4635		1.4520	2.8532	2.4561	2.1747	3.4344	3.9277	3.4641	4.9180	6.1751	5.8738	4.1129	2.1593	3.4538
C12	2.4797	2.8369	2.4442	1.4312	3.7751	4.9003	5.1075	4.2839	2.4635	1.4055	1.4520		2.4561	2.8532	3.4641	3.9277	3.4344	2.1747	4.1129	5.8738	6.1751	4.9180	3.4538	2.1593
C13	4.2839	5.1075	4.9003	3.7751	1.4312	2.4442	2.8369	2.4797	2.4635	1.4055	2.8532	2.4561		1.4520	4.9180	6.1751	5.8738	4.1129	2.1747	3.4344	3.9277	3.4641	3.4538	2.1593
C14	3.7751	4.9003	5.1075	4.2839	2.4797	2.8369	2.4442	1.4312	1.4055	2.4635	2.4561	2.8532	1.4520		4.1129	5.8738	6.1751	4.9180	3.4641	3.9277	3.4344	2.1747	2.1593	3.4538
H15	1.0917	2.1499	3.4311	3.9156	6.3233	6.9437	6.4081	5.0837	2.7114	4.6334	2.1747	3.4641	4.9180	4.1129		2.4812	4.3218	5.0073	7.0492	8.0341	7.2128	4.9617	2.4809	5.5868
H16	2.1441	1.0909	2.1820	3.4145	7.5888	8.5239	8.3118	7.1083	4.6250	5.3329	3.4344	3.9277	6.1751	5.8738	2.4812		2.5006	4.3218	8.0341	9.5767	9.2445	7.2128	4.7887	5.9536
H17	3.4145	2.1820	1.0909	2.1441	7.1083	8.3118	8.5239	7.5888	5.3329	4.6250	3.9277	3.4344	5.8738	6.1751	4.3218	2.5006		2.4812	7.2128	9.2445	9.5767	8.0341	5.9536	4.7887
H18	3.9156	3.4311	2.1499	1.0917	5.0837	6.4081	6.9437	6.3233	4.6334	2.7114	3.4641	2.1747	4.1129	4.9180	5.0073	4.3218	2.4812		4.9617	7.2128	8.0341	7.0492	5.5868	2.4809
H19	6.3233	6.9437	6.4081	5.0837	1.0917	2.1499	3.4311	3.9156	4.6334	2.7114	4.9180	4.1129	2.1747	3.4641	7.0492	8.0341	7.2128	4.9617		2.4812	4.3218	5.0073	5.5868	2.4809
H20	7.5888	8.5239	8.3118	7.1083	2.1441	1.0909	2.1820	3.4145	5.3329	4.6250	6.1751	5.8738	3.4344	3.9277	8.0341	9.5767	9.2445	7.2128	2.4812		2.5006	4.3218	5.9536	4.7887
H21	7.1083	8.3118	8.5239	7.5888	3.4145	2.1820	1.0909	2.1441	4.6250	5.3329	5.8738	6.1751	3.9277	3.4344	7.2128	9.2445	9.5767	8.0341	4.3218	2.5006		2.4812	4.7887	5.9536
H22	5.0837	6.4081	6.9437	6.3233	3.9156	3.4311	2.1499	1.0917	2.7114	4.6334	4.1129	4.9180	3.4641	2.1747	4.9617	7.2128	8.0341	7.0492	5.0073	4.3218	2.4812		2.4809	5.5868
H23	2.7129	4.0844	4.8815	4.6358	4.6358	4.8815	4.0844	2.7129	1.0925	3.9117	2.1593	3.4538	3.4538	2.1593	2.4809	4.7887	5.9536	5.5868	5.5868	5.9536	4.7887	2.4809		5.0042
H24	4.6358	4.8815	4.0844	2.7129	2.7129	4.0844	4.8815	4.6358	3.9117	1.0925	3.4538	2.1593	2.1593	3.4538	5.5868	5.9536	4.7887	2.4809	2.4809	4.7887	5.9536	5.5868	5.0042

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.421	C1	C2	H16	120.137
C1	C11	C9	122.274	C1	C11	C12	118.630
C2	C1	C11	120.949	C2	C1	H15	120.585
C2	C3	C4	120.421	C2	C3	H17	119.443
C3	C2	H16	119.443	C3	C4	C12	120.949
C3	C4	H18	120.585	C4	C3	H17	120.137
C4	C12	C10	122.274	C4	C12	C11	118.630
C5	C6	C7	120.421	C5	C6	H20	120.137
C5	C13	C10	122.274	C5	C13	C14	118.630
C6	C5	C13	120.949	C6	C5	H19	120.585
C6	C7	C8	120.421	C6	C7	H21	119.443
C7	C6	H20	119.443	C7	C8	C14	120.949
C7	C8	H22	120.585	C8	C7	H21	120.137
C8	C14	C9	122.274	C8	C14	C13	118.630
C9	C11	C12	119.096	C9	C14	C13	119.096
C10	C12	C11	119.096	C10	C13	C14	119.096
C11	C1	H15	118.466	C11	C9	C14	121.808
C11	C9	H23	119.096	C12	C4	H18	118.466
C12	C10	C13	121.808	C12	C10	H24	119.096
C13	C5	H19	118.466	C13	C10	H24	119.096
C14	C8	H22	118.466	C14	C9	H23	119.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.143
3	C	-0.143
4	C	-0.189
5	C	-0.189
6	C	-0.143
7	C	-0.143
8	C	-0.189
9	C	-0.295
10	C	-0.295
11	C	0.145
12	C	0.145
13	C	0.145
14	C	0.145
15	H	0.134
16	H	0.135
17	H	0.135
18	H	0.134
19	H	0.134
20	H	0.135
21	H	0.135
22	H	0.134
23	H	0.132
24	H	0.132

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	-85.578	0.000	0.000
y	0.000	-69.292	0.000
z	0.000	0.000	-70.202

Traceless
	x	y	z
x	-15.831	0.000	0.000
y	0.000	8.599	0.000
z	0.000	0.000	7.233

Polar
3z²-r²	14.465
x²-y²	-16.287
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	6.654	0.000	0.000
y	0.000	41.471	0.000
z	0.000	0.000	22.808

<r²> (average value of r²) Å²

<r²>	805.320
(<r²>)^1/2	28.378

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)