CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-535.965959
Energy at 298.15K	-535.976487
HF Energy	-535.965959
Nuclear repulsion energy	766.847178

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	3123	0.00
2	A_g	3211	3093	0.00
3	A_g	3202	3084	0.00
4	A_g	1605	1546	0.00
5	A_g	1539	1483	0.00
6	A_g	1442	1389	0.00
7	A_g	1320	1272	0.00
8	A_g	1237	1192	0.00
9	A_g	1045	1007	0.00
10	A_g	776	747	0.00
11	A_g	665	641	0.00
12	A_g	410	394	0.00
13	A_u	1035	997	0.00
14	A_u	886	854	0.00
15	A_u	777	748	0.00
16	A_u	512	493	0.00
17	A_u	125	121	0.00
18	B_1g	1001	964	0.00
19	B_1g	786	757	0.00
20	B_1g	489	471	0.00
21	B_1g	238	229	0.00
22	B_1u	3227	3108	32.89
23	B_1u	3207	3089	5.79
24	B_1u	3199	3082	6.84
25	B_1u	1687	1625	10.93
26	B_1u	1514	1459	3.77
27	B_1u	1367	1317	2.89
28	B_1u	1330	1281	11.02
29	B_1u	1210	1165	7.08
30	B_1u	951	916	1.67
31	B_1u	682	657	0.47
32	B_1u	241	232	1.39
33	B_2g	1036	998	0.00
34	B_2g	943	908	0.00
35	B_2g	864	832	0.00
36	B_2g	801	772	0.00
37	B_2g	614	591	0.00
38	B_2g	275	265	0.00
39	B_2u	3241	3122	39.54
40	B_2u	3210	3092	0.54
41	B_2u	1595	1537	5.68
42	B_2u	1514	1458	7.47
43	B_2u	1440	1388	0.00
44	B_2u	1395	1343	7.08
45	B_2u	1222	1177	0.64
46	B_2u	1203	1159	5.36
47	B_2u	1039	1001	4.18
48	B_2u	829	798	0.01
49	B_2u	641	617	8.08
50	B_3g	3226	3108	0.00
51	B_3g	3206	3089	0.00
52	B_3g	1682	1620	0.00
53	B_3g	1643	1583	0.00
54	B_3g	1454	1401	0.00
55	B_3g	1338	1289	0.00
56	B_3g	1253	1207	0.00
57	B_3g	1147	1105	0.00
58	B_3g	962	927	0.00
59	B_3g	554	534	0.00
60	B_3g	407	392	0.00
61	B_3u	1007	970	10.39
62	B_3u	920	887	88.02
63	B_3u	754	726	107.64
64	B_3u	481	463	30.77
65	B_3u	394	379	0.03
66	B_3u	93	89	1.87

Unscaled Zero Point Vibrational Energy (zpe) 43268.0 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 41680.1 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 HSEh1PBE/3-21G

A	B	C
0.07170	0.01513	0.01249

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.474	1.406
C2	3.650	0.713
C3	3.650	-0.713
C4	2.474	-1.406
C5	-2.474	-1.406
C6	-3.650	-0.713
C7	-3.650	0.713
C8	-2.474	1.406
C9	0.000	1.404
C10	0.000	-1.404
C11	1.219	0.720
C12	1.219	-0.720
C13	-1.219	-0.720
C14	-1.219	0.720
H15	2.465	2.491
H16	4.597	1.240
H17	4.597	-1.240
H18	2.465	-2.491
H19	-2.465	-2.491
H20	-4.597	-1.240
H21	-4.597	1.240
H22	-2.465	2.491
H23	0.000	2.489
H24	0.000	-2.489

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		1.3650	2.4239	2.8124	5.6910	6.4800	6.1627	4.9475	2.4738	3.7437	1.4301	2.4684	4.2611	3.7563	1.0849	2.1299	3.3924	3.8972	6.2913	7.5497	7.0729	5.0566	2.7005	4.6146
C2	1.3650		1.4266	2.4239	6.4800	7.4377	7.2996	6.1627	3.7145	4.2194	2.4306	2.8215	5.0755	4.8690	2.1363	1.0837	2.1705	3.4163	6.9036	8.4750	8.2637	6.3681	4.0590	4.8557
C3	2.4239	1.4266		1.3650	6.1627	7.2996	7.4377	6.4800	4.2194	3.7145	2.8215	2.4306	4.8690	5.0755	3.4163	2.1705	1.0837	2.1363	6.3681	8.2637	8.4750	6.9036	4.8557	4.0590
C4	2.8124	2.4239	1.3650		4.9475	6.1627	6.4800	5.6910	3.7437	2.4738	2.4684	1.4301	3.7563	4.2611	3.8972	3.3924	2.1299	1.0849	5.0566	7.0729	7.5497	6.2913	4.6146	2.7005
C5	5.6910	6.4800	6.1627	4.9475		1.3650	2.4239	2.8124	3.7437	2.4738	4.2611	3.7563	1.4301	2.4684	6.2913	7.5497	7.0729	5.0566	1.0849	2.1299	3.3924	3.8972	4.6146	2.7005
C6	6.4800	7.4377	7.2996	6.1627	1.3650		1.4266	2.4239	4.2194	3.7145	5.0755	4.8690	2.4306	2.8215	6.9036	8.4750	8.2637	6.3681	2.1363	1.0837	2.1705	3.4163	4.8557	4.0590
C7	6.1627	7.2996	7.4377	6.4800	2.4239	1.4266		1.3650	3.7145	4.2194	4.8690	5.0755	2.8215	2.4306	6.3681	8.2637	8.4750	6.9036	3.4163	2.1705	1.0837	2.1363	4.0590	4.8557
C8	4.9475	6.1627	6.4800	5.6910	2.8124	2.4239	1.3650		2.4738	3.7437	3.7563	4.2611	2.4684	1.4301	5.0566	7.0729	7.5497	6.2913	3.8972	3.3924	2.1299	1.0849	2.7005	4.6146
C9	2.4738	3.7145	4.2194	3.7437	3.7437	4.2194	3.7145	2.4738		2.8075	1.3980	2.4485	2.4485	1.3980	2.6943	4.6001	5.3029	4.6094	4.6094	5.3029	4.6001	2.6943	1.0856	3.8931
C10	3.7437	4.2194	3.7145	2.4738	2.4738	3.7145	4.2194	3.7437	2.8075		2.4485	1.3980	1.3980	2.4485	4.6094	5.3029	4.6001	2.6943	2.6943	4.6001	5.3029	4.6094	3.8931	1.0856
C11	1.4301	2.4306	2.8215	2.4684	4.2611	5.0755	4.8690	3.7563	1.3980	2.4485		1.4393	2.8315	2.4385	2.1657	3.4177	3.9050	3.4440	4.8870	6.1375	5.8395	4.0881	2.1490	3.4328
C12	2.4684	2.8215	2.4306	1.4301	3.7563	4.8690	5.0755	4.2611	2.4485	1.3980	1.4393		2.4385	2.8315	3.4440	3.9050	3.4177	2.1657	4.0881	5.8395	6.1375	4.8870	3.4328	2.1490
C13	4.2611	5.0755	4.8690	3.7563	1.4301	2.4306	2.8215	2.4684	2.4485	1.3980	2.8315	2.4385		1.4393	4.8870	6.1375	5.8395	4.0881	2.1657	3.4177	3.9050	3.4440	3.4328	2.1490
C14	3.7563	4.8690	5.0755	4.2611	2.4684	2.8215	2.4306	1.4301	1.3980	2.4485	2.4385	2.8315	1.4393		4.0881	5.8395	6.1375	4.8870	3.4440	3.9050	3.4177	2.1657	2.1490	3.4328
H15	1.0849	2.1363	3.4163	3.8972	6.2913	6.9036	6.3681	5.0566	2.6943	4.6094	2.1657	3.4440	4.8870	4.0881		2.4722	4.2968	4.9821	7.0092	7.9870	7.1723	4.9302	2.4651	5.5571
H16	2.1299	1.0837	2.1705	3.3924	7.5497	8.4750	8.2637	7.0729	4.6001	5.3029	3.4177	3.9050	6.1375	5.8395	2.4722		2.4791	4.2968	7.9870	9.5226	9.1942	7.1723	4.7640	5.9193
H17	3.3924	2.1705	1.0837	2.1299	7.0729	8.2637	8.4750	7.5497	5.3029	4.6001	3.9050	3.4177	5.8395	6.1375	4.2968	2.4791		2.4722	7.1723	9.1942	9.5226	7.9870	5.9193	4.7640
H18	3.8972	3.4163	2.1363	1.0849	5.0566	6.3681	6.9036	6.2913	4.6094	2.6943	3.4440	2.1657	4.0881	4.8870	4.9821	4.2968	2.4722		4.9302	7.1723	7.9870	7.0092	5.5571	2.4651
H19	6.2913	6.9036	6.3681	5.0566	1.0849	2.1363	3.4163	3.8972	4.6094	2.6943	4.8870	4.0881	2.1657	3.4440	7.0092	7.9870	7.1723	4.9302		2.4722	4.2968	4.9821	5.5571	2.4651
H20	7.5497	8.4750	8.2637	7.0729	2.1299	1.0837	2.1705	3.3924	5.3029	4.6001	6.1375	5.8395	3.4177	3.9050	7.9870	9.5226	9.1942	7.1723	2.4722		2.4791	4.2968	5.9193	4.7640
H21	7.0729	8.2637	8.4750	7.5497	3.3924	2.1705	1.0837	2.1299	4.6001	5.3029	5.8395	6.1375	3.9050	3.4177	7.1723	9.1942	9.5226	7.9870	4.2968	2.4791		2.4722	4.7640	5.9193
H22	5.0566	6.3681	6.9036	6.2913	3.8972	3.4163	2.1363	1.0849	2.6943	4.6094	4.0881	4.8870	3.4440	2.1657	4.9302	7.1723	7.9870	7.0092	4.9821	4.2968	2.4722		2.4651	5.5571
H23	2.7005	4.0590	4.8557	4.6146	4.6146	4.8557	4.0590	2.7005	1.0856	3.8931	2.1490	3.4328	3.4328	2.1490	2.4651	4.7640	5.9193	5.5571	5.5571	5.9193	4.7640	2.4651		4.9786
H24	4.6146	4.8557	4.0590	2.7005	2.7005	4.0590	4.8557	4.6146	3.8931	1.0856	3.4328	2.1490	2.1490	3.4328	5.5571	5.9193	4.7640	2.4651	2.4651	4.7640	5.9193	5.5571	4.9786

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.505	C1	C2	H16	120.442
C1	C11	C9	122.015	C1	C11	C12	118.689
C2	C1	C11	120.806	C2	C1	H15	120.962
C2	C3	C4	120.505	C2	C3	H17	119.053
C3	C2	H16	119.053	C3	C4	C12	120.806
C3	C4	H18	120.962	C4	C3	H17	120.442
C4	C12	C10	122.015	C4	C12	C11	118.689
C5	C6	C7	120.505	C5	C6	H20	120.442
C5	C13	C10	122.015	C5	C13	C14	118.689
C6	C5	C13	120.806	C6	C5	H19	120.962
C6	C7	C8	120.505	C6	C7	H21	119.053
C7	C6	H20	119.053	C7	C8	C14	120.806
C7	C8	H22	120.962	C8	C7	H21	120.442
C8	C14	C9	122.015	C8	C14	C13	118.689
C9	C11	C12	119.296	C9	C14	C13	119.296
C10	C12	C11	119.296	C10	C13	C14	119.296
C11	C1	H15	118.232	C11	C9	C14	121.408
C11	C9	H23	119.296	C12	C4	H18	118.232
C12	C10	C13	121.408	C12	C10	H24	119.296
C13	C5	H19	118.232	C13	C10	H24	119.296
C14	C8	H22	118.232	C14	C9	H23	119.296

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.201
2	C	-0.220
3	C	-0.220
4	C	-0.201
5	C	-0.201
6	C	-0.220
7	C	-0.220
8	C	-0.201
9	C	-0.204
10	C	-0.204
11	C	-0.023
12	C	-0.023
13	C	-0.023
14	C	-0.023
15	H	0.218
16	H	0.221
17	H	0.221
18	H	0.218
19	H	0.218
20	H	0.221
21	H	0.221
22	H	0.218
23	H	0.213
24	H	0.213

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	-89.888	0.000	0.000
y	0.000	-67.564	0.000
z	0.000	0.000	-68.506

Traceless
	x	y	z
x	-21.854	0.000	0.000
y	0.000	11.633	0.000
z	0.000	0.000	10.221

Polar
3z²-r²	20.441
x²-y²	-22.325
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	4.843	0.000	0.000
y	0.000	37.700	0.000
z	0.000	0.000	21.065

<r²> (average value of r²) Å²

<r²>	797.363
(<r²>)^1/2	28.238

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)