CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-539.746509
Energy at 298.15K	-539.756776
HF Energy	-539.746509
Nuclear repulsion energy	767.571796

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3183	3083	0.00
2	A_g	3157	3057	0.00
3	A_g	3149	3049	0.00
4	A_g	1591	1541	0.00
5	A_g	1519	1471	0.00
6	A_g	1430	1384	0.00
7	A_g	1292	1251	0.00
8	A_g	1184	1147	0.00
9	A_g	1030	998	0.00
10	A_g	762	738	0.00
11	A_g	628	608	0.00
12	A_g	396	383	0.00
13	A_u	996	965	0.00
14	A_u	873	845	0.00
15	A_u	759	735	0.00
16	A_u	502	486	0.00
17	A_u	121	117	0.00
18	B_1g	974	943	0.00
19	B_1g	774	750	0.00
20	B_1g	483	467	0.00
21	B_1g	234	227	0.00
22	B_1u	3170	3070	67.29
23	B_1u	3152	3052	14.18
24	B_1u	3147	3048	13.88
25	B_1u	1666	1613	5.40
26	B_1u	1487	1440	1.60
27	B_1u	1337	1295	5.02
28	B_1u	1291	1250	6.33
29	B_1u	1170	1133	6.07
30	B_1u	916	887	1.50
31	B_1u	657	636	0.64
32	B_1u	229	221	1.27
33	B_2g	996	965	0.00
34	B_2g	918	889	0.00
35	B_2g	852	825	0.00
36	B_2g	787	762	0.00
37	B_2g	593	574	0.00
38	B_2g	268	260	0.00
39	B_2u	3183	3082	64.62
40	B_2u	3156	3056	0.01
41	B_2u	1577	1527	5.79
42	B_2u	1485	1438	1.83
43	B_2u	1420	1375	1.54
44	B_2u	1384	1340	3.50
45	B_2u	1187	1150	1.61
46	B_2u	1163	1126	0.72
47	B_2u	1025	993	6.30
48	B_2u	817	791	0.05
49	B_2u	608	589	8.11
50	B_3g	3170	3070	0.00
51	B_3g	3151	3051	0.00
52	B_3g	1661	1608	0.00
53	B_3g	1620	1568	0.00
54	B_3g	1418	1373	0.00
55	B_3g	1292	1251	0.00
56	B_3g	1208	1170	0.00
57	B_3g	1124	1088	0.00
58	B_3g	927	897	0.00
59	B_3g	523	506	0.00
60	B_3g	382	370	0.00
61	B_3u	978	947	6.77
62	B_3u	904	876	53.38
63	B_3u	745	721	75.15
64	B_3u	476	461	21.60
65	B_3u	387	374	0.02
66	B_3u	91	88	1.18

Unscaled Zero Point Vibrational Energy (zpe) 42365.8 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 41022.8 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 TPSSh/cc-pVTZ

A	B	C
0.07193	0.01514	0.01251

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.475	1.404
C2	3.650	0.714
C3	3.650	-0.714
C4	2.475	-1.404
C5	-2.475	-1.404
C6	-3.650	-0.714
C7	-3.650	0.714
C8	-2.475	1.404
C9	0.000	1.400
C10	0.000	-1.400
C11	1.219	0.718
C12	1.219	-0.718
C13	-1.219	-0.718
C14	-1.219	0.718
H15	2.468	2.488
H16	4.597	1.241
H17	4.597	-1.241
H18	2.468	-2.488
H19	-2.468	-2.488
H20	-4.597	-1.241
H21	-4.597	1.241
H22	-2.468	2.488
H23	0.000	2.486
H24	0.000	-2.486

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		1.3625	2.4218	2.8076	5.6903	6.4802	6.1631	4.9494	2.4747	3.7399	1.4309	2.4658	4.2597	3.7566	1.0846	2.1280	3.3907	3.8922	6.2909	7.5497	7.0731	5.0599	2.7009	4.6101
C2	1.3625		1.4278	2.4218	6.4802	7.4376	7.2993	6.1631	3.7136	4.2178	2.4309	2.8214	5.0747	4.8684	2.1321	1.0837	2.1722	3.4135	6.9047	8.4747	8.2630	6.3694	4.0570	4.8536
C3	2.4218	1.4278		1.3625	6.1631	7.2993	7.4376	6.4802	4.2178	3.7136	2.8214	2.4309	4.8684	5.0747	3.4135	2.1722	1.0837	2.1321	6.3694	8.2630	8.4747	6.9047	4.8536	4.0570
C4	2.8076	2.4218	1.3625		4.9494	6.1631	6.4802	5.6903	3.7399	2.4747	2.4658	1.4309	3.7566	4.2597	3.8922	3.3907	2.1280	1.0846	5.0599	7.0731	7.5497	6.2909	4.6101	2.7009
C5	5.6903	6.4802	6.1631	4.9494		1.3625	2.4218	2.8076	3.7399	2.4747	4.2597	3.7566	1.4309	2.4658	6.2909	7.5497	7.0731	5.0599	1.0846	2.1280	3.3907	3.8922	4.6101	2.7009
C6	6.4802	7.4376	7.2993	6.1631	1.3625		1.4278	2.4218	4.2178	3.7136	5.0747	4.8684	2.4309	2.8214	6.9047	8.4747	8.2630	6.3694	2.1321	1.0837	2.1722	3.4135	4.8536	4.0570
C7	6.1631	7.2993	7.4376	6.4802	2.4218	1.4278		1.3625	3.7136	4.2178	4.8684	5.0747	2.8214	2.4309	6.3694	8.2630	8.4747	6.9047	3.4135	2.1722	1.0837	2.1321	4.0570	4.8536
C8	4.9494	6.1631	6.4802	5.6903	2.8076	2.4218	1.3625		2.4747	3.7399	3.7566	4.2597	2.4658	1.4309	5.0599	7.0731	7.5497	6.2909	3.8922	3.3907	2.1280	1.0846	2.7009	4.6101
C9	2.4747	3.7136	4.2178	3.7399	3.7399	4.2178	3.7136	2.4747		2.8006	1.3967	2.4441	2.4441	1.3967	2.6968	4.5993	5.3014	4.6055	4.6055	5.3014	4.5993	2.6968	1.0855	3.8861
C10	3.7399	4.2178	3.7136	2.4747	2.4747	3.7136	4.2178	3.7399	2.8006		2.4441	1.3967	1.3967	2.4441	4.6055	5.3014	4.5993	2.6968	2.6968	4.5993	5.3014	4.6055	3.8861	1.0855
C11	1.4309	2.4309	2.8214	2.4658	4.2597	5.0747	4.8684	3.7566	1.3967	2.4441		1.4365	2.8294	2.4376	2.1663	3.4179	3.9048	3.4412	4.8859	6.1365	5.8388	4.0894	2.1470	3.4280
C12	2.4658	2.8214	2.4309	1.4309	3.7566	4.8684	5.0747	4.2597	2.4441	1.3967	1.4365		2.4376	2.8294	3.4412	3.9048	3.4179	2.1663	4.0894	5.8388	6.1365	4.8859	3.4280	2.1470
C13	4.2597	5.0747	4.8684	3.7566	1.4309	2.4309	2.8214	2.4658	2.4441	1.3967	2.8294	2.4376		1.4365	4.8859	6.1365	5.8388	4.0894	2.1663	3.4179	3.9048	3.4412	3.4280	2.1470
C14	3.7566	4.8684	5.0747	4.2597	2.4658	2.8214	2.4309	1.4309	1.3967	2.4441	2.4376	2.8294	1.4365		4.0894	5.8388	6.1365	4.8859	3.4412	3.9048	3.4179	2.1663	2.1470	3.4280
H15	1.0846	2.1321	3.4135	3.8922	6.2909	6.9047	6.3694	5.0599	2.6968	4.6055	2.1663	3.4412	4.8859	4.0894		2.4674	4.2943	4.9768	7.0089	7.9881	7.1734	4.9352	2.4676	5.5526
H16	2.1280	1.0837	2.1722	3.3907	7.5497	8.4747	8.2630	7.0731	4.5993	5.3014	3.4179	3.9048	6.1365	5.8388	2.4674		2.4820	4.2943	7.9881	9.5222	9.1930	7.1734	4.7621	5.9175
H17	3.3907	2.1722	1.0837	2.1280	7.0731	8.2630	8.4747	7.5497	5.3014	4.5993	3.9048	3.4179	5.8388	6.1365	4.2943	2.4820		2.4674	7.1734	9.1930	9.5222	7.9881	5.9175	4.7621
H18	3.8922	3.4135	2.1321	1.0846	5.0599	6.3694	6.9047	6.2909	4.6055	2.6968	3.4412	2.1663	4.0894	4.8859	4.9768	4.2943	2.4674		4.9352	7.1734	7.9881	7.0089	5.5526	2.4676
H19	6.2909	6.9047	6.3694	5.0599	1.0846	2.1321	3.4135	3.8922	4.6055	2.6968	4.8859	4.0894	2.1663	3.4412	7.0089	7.9881	7.1734	4.9352		2.4674	4.2943	4.9768	5.5526	2.4676
H20	7.5497	8.4747	8.2630	7.0731	2.1280	1.0837	2.1722	3.3907	5.3014	4.5993	6.1365	5.8388	3.4179	3.9048	7.9881	9.5222	9.1930	7.1734	2.4674		2.4820	4.2943	5.9175	4.7621
H21	7.0731	8.2630	8.4747	7.5497	3.3907	2.1722	1.0837	2.1280	4.5993	5.3014	5.8388	6.1365	3.9048	3.4179	7.1734	9.1930	9.5222	7.9881	4.2943	2.4820		2.4674	4.7621	5.9175
H22	5.0599	6.3694	6.9047	6.2909	3.8922	3.4135	2.1321	1.0846	2.6968	4.6055	4.0894	4.8859	3.4412	2.1663	4.9352	7.1734	7.9881	7.0089	4.9768	4.2943	2.4674		2.4676	5.5526
H23	2.7009	4.0570	4.8536	4.6101	4.6101	4.8536	4.0570	2.7009	1.0855	3.8861	2.1470	3.4280	3.4280	2.1470	2.4676	4.7621	5.9175	5.5526	5.5526	5.9175	4.7621	2.4676		4.9716
H24	4.6101	4.8536	4.0570	2.7009	2.7009	4.0570	4.8536	4.6101	3.8861	1.0855	3.4280	2.1470	2.1470	3.4280	5.5526	5.9175	4.7621	2.4676	2.4676	4.7621	5.9175	5.5526	4.9716

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.420	C1	C2	H16	120.476
C1	C11	C9	122.138	C1	C11	C12	118.629
C2	C1	C11	120.951	C2	C1	H15	120.796
C2	C3	C4	120.420	C2	C3	H17	119.104
C3	C2	H16	119.104	C3	C4	C12	120.951
C3	C4	H18	120.796	C4	C3	H17	120.476
C4	C12	C10	122.138	C4	C12	C11	118.629
C5	C6	C7	120.420	C5	C6	H20	120.476
C5	C13	C10	122.138	C5	C13	C14	118.629
C6	C5	C13	120.951	C6	C5	H19	120.796
C6	C7	C8	120.420	C6	C7	H21	119.104
C7	C6	H20	119.104	C7	C8	C14	120.951
C7	C8	H22	120.796	C8	C7	H21	120.476
C8	C14	C9	122.138	C8	C14	C13	118.629
C9	C11	C12	119.233	C9	C14	C13	119.233
C10	C12	C11	119.233	C10	C13	C14	119.233
C11	C1	H15	118.253	C11	C9	C14	121.535
C11	C9	H23	119.233	C12	C4	H18	118.253
C12	C10	C13	121.535	C12	C10	H24	119.233
C13	C5	H19	118.253	C13	C10	H24	119.233
C14	C8	H22	118.253	C14	C9	H23	119.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.092
2	C	-0.106
3	C	-0.106
4	C	-0.092
5	C	-0.092
6	C	-0.106
7	C	-0.106
8	C	-0.092
9	C	-0.122
10	C	-0.122
11	C	0.070
12	C	0.070
13	C	0.070
14	C	0.070
15	H	0.073
16	H	0.088
17	H	0.088
18	H	0.073
19	H	0.073
20	H	0.088
21	H	0.088
22	H	0.073
23	H	0.057
24	H	0.057

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.169	0.000	0.000
y	0.000	42.579	0.000
z	0.000	0.000	23.938

<r²> (average value of r²) Å²

<r²>	796.878
(<r²>)^1/2	28.229

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)