CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-536.149701
Energy at 298.15K	-536.160702
HF Energy	-536.149701
Nuclear repulsion energy	771.752868

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3353	3047	0.00
2	A_g	3331	3026	0.00
3	A_g	3323	3019	0.00
4	A_g	1746	1587	0.00
5	A_g	1627	1478	0.00
6	A_g	1544	1403	0.00
7	A_g	1356	1232	0.00
8	A_g	1282	1165	0.00
9	A_g	1074	976	0.00
10	A_g	819	744	0.00
11	A_g	684	621	0.00
12	A_g	420	382	0.00
13	A_u	1101	1001	0.00
14	A_u	937	852	0.00
15	A_u	761	691	0.00
16	A_u	532	483	0.00
17	A_u	131	119	0.00
18	B_1g	1093	993	0.00
19	B_1g	844	767	0.00
20	B_1g	526	478	0.00
21	B_1g	253	230	0.00
22	B_1u	3342	3037	72.11
23	B_1u	3325	3021	8.31
24	B_1u	3319	3016	1.12
25	B_1u	1822	1655	7.64
26	B_1u	1597	1451	0.45
27	B_1u	1443	1311	2.83
28	B_1u	1383	1256	4.76
29	B_1u	1268	1152	7.61
30	B_1u	988	898	4.77
31	B_1u	699	635	2.80
32	B_1u	251	228	1.91
33	B_2g	1102	1001	0.00
34	B_2g	988	898	0.00
35	B_2g	925	840	0.00
36	B_2g	764	694	0.00
37	B_2g	611	555	0.00
38	B_2g	284	258	0.00
39	B_2u	3353	3046	61.42
40	B_2u	3327	3023	0.52
41	B_2u	1712	1556	12.60
42	B_2u	1598	1452	1.67
43	B_2u	1525	1386	0.45
44	B_2u	1402	1274	7.25
45	B_2u	1278	1161	0.63
46	B_2u	1138	1034	2.95
47	B_2u	1049	953	3.73
48	B_2u	850	773	0.00
49	B_2u	651	592	9.77
50	B_3g	3341	3036	0.00
51	B_3g	3321	3017	0.00
52	B_3g	1828	1661	0.00
53	B_3g	1766	1604	0.00
54	B_3g	1527	1388	0.00
55	B_3g	1400	1272	0.00
56	B_3g	1300	1181	0.00
57	B_3g	1202	1092	0.00
58	B_3g	995	904	0.00
59	B_3g	573	520	0.00
60	B_3g	426	387	0.00
61	B_3u	1096	996	5.49
62	B_3u	1007	915	72.19
63	B_3u	815	741	111.15
64	B_3u	520	473	28.29
65	B_3u	420	381	0.23
66	B_3u	99	90	1.42

Unscaled Zero Point Vibrational Energy (zpe) 45182.2 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 41052.6 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/TZVP

A	B	C
0.07270	0.01529	0.01263

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

Geometric Data calculated at HF/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.463	1.396
C2	3.620	0.713
C3	3.620	-0.713
C4	2.463	-1.396
C5	-2.463	-1.396
C6	-3.620	-0.713
C7	-3.620	0.713
C8	-2.463	1.396
C9	0.000	1.388
C10	0.000	-1.388
C11	1.209	0.711
C12	1.209	-0.711
C13	-1.209	-0.711
C14	-1.209	0.711
H15	2.463	2.469
H16	4.557	1.236
H17	4.557	-1.236
H18	2.463	-2.469
H19	-2.463	-2.469
H20	-4.557	-1.236
H21	-4.557	1.236
H22	-2.463	2.469
H23	0.000	2.462
H24	0.000	-2.462

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		1.3435	2.4054	2.7921	5.6629	6.4388	6.1219	4.9267	2.4634	3.7174	1.4296	2.4522	4.2335	3.7354	1.0732	2.0996	3.3629	3.8653	6.2617	7.4974	7.0221	5.0419	2.6840	4.5770
C2	1.3435		1.4258	2.4054	6.4388	7.3795	7.2405	6.1219	3.6827	4.1857	2.4116	2.8005	5.0344	4.8289	2.1034	1.0727	2.1621	3.3861	6.8652	8.4061	8.1938	6.3317	4.0205	4.8149
C3	2.4054	1.4258		1.3435	6.1219	7.2405	7.3795	6.4388	4.1857	3.6827	2.8005	2.4116	4.8289	5.0344	3.3861	2.1621	1.0727	2.1034	6.3317	8.1938	8.4061	6.8652	4.8149	4.0205
C4	2.7921	2.4054	1.3435		4.9267	6.1219	6.4388	5.6629	3.7174	2.4634	2.4522	1.4296	3.7354	4.2335	3.8653	3.3629	2.0996	1.0732	5.0419	7.0221	7.4974	6.2617	4.5770	2.6840
C5	5.6629	6.4388	6.1219	4.9267		1.3435	2.4054	2.7921	3.7174	2.4634	4.2335	3.7354	1.4296	2.4522	6.2617	7.4974	7.0221	5.0419	1.0732	2.0996	3.3629	3.8653	4.5770	2.6840
C6	6.4388	7.3795	7.2405	6.1219	1.3435		1.4258	2.4054	4.1857	3.6827	5.0344	4.8289	2.4116	2.8005	6.8652	8.4061	8.1938	6.3317	2.1034	1.0727	2.1621	3.3861	4.8149	4.0205
C7	6.1219	7.2405	7.3795	6.4388	2.4054	1.4258		1.3435	3.6827	4.1857	4.8289	5.0344	2.8005	2.4116	6.3317	8.1938	8.4061	6.8652	3.3861	2.1621	1.0727	2.1034	4.0205	4.8149
C8	4.9267	6.1219	6.4388	5.6629	2.7921	2.4054	1.3435		2.4634	3.7174	3.7354	4.2335	2.4522	1.4296	5.0419	7.0221	7.4974	6.2617	3.8653	3.3629	2.0996	1.0732	2.6840	4.5770
C9	2.4634	3.6827	4.1857	3.7174	3.7174	4.1857	3.6827	2.4634		2.7761	1.3854	2.4220	2.4220	1.3854	2.6898	4.5594	5.2583	4.5765	4.5765	5.2583	4.5594	2.6898	1.0735	3.8496
C10	3.7174	4.1857	3.6827	2.4634	2.4634	3.6827	4.1857	3.7174	2.7761		2.4220	1.3854	1.3854	2.4220	4.5765	5.2583	4.5594	2.6898	2.6898	4.5594	5.2583	4.5765	3.8496	1.0735
C11	1.4296	2.4116	2.8005	2.4522	4.2335	5.0344	4.8289	3.7354	1.3854	2.4220		1.4217	2.8043	2.4173	2.1599	3.3892	3.8730	3.4185	4.8573	6.0853	5.7894	4.0709	2.1274	3.3948
C12	2.4522	2.8005	2.4116	1.4296	3.7354	4.8289	5.0344	4.2335	2.4220	1.3854	1.4217		2.4173	2.8043	3.4185	3.8730	3.3892	2.1599	4.0709	5.7894	6.0853	4.8573	3.3948	2.1274
C13	4.2335	5.0344	4.8289	3.7354	1.4296	2.4116	2.8005	2.4522	2.4220	1.3854	2.8043	2.4173		1.4217	4.8573	6.0853	5.7894	4.0709	2.1599	3.3892	3.8730	3.4185	3.3948	2.1274
C14	3.7354	4.8289	5.0344	4.2335	2.4522	2.8005	2.4116	1.4296	1.3854	2.4220	2.4173	2.8043	1.4217		4.0709	5.7894	6.0853	4.8573	3.4185	3.8730	3.3892	2.1599	2.1274	3.3948
H15	1.0732	2.1034	3.3861	3.8653	6.2617	6.8652	6.3317	5.0419	2.6898	4.5765	2.1599	3.4185	4.8573	4.0709		2.4302	4.2558	4.9385	6.9752	7.9376	7.1274	4.9259	2.4629	5.5117
H16	2.0996	1.0727	2.1621	3.3629	7.4974	8.4061	8.1938	7.0221	4.5594	5.2583	3.3892	3.8730	6.0853	5.7894	2.4302		2.4716	4.2558	7.9376	9.4430	9.1138	7.1274	4.7189	5.8682
H17	3.3629	2.1621	1.0727	2.0996	7.0221	8.1938	8.4061	7.4974	5.2583	4.5594	3.8730	3.3892	5.7894	6.0853	4.2558	2.4716		2.4302	7.1274	9.1138	9.4430	7.9376	5.8682	4.7189
H18	3.8653	3.3861	2.1034	1.0732	5.0419	6.3317	6.8652	6.2617	4.5765	2.6898	3.4185	2.1599	4.0709	4.8573	4.9385	4.2558	2.4302		4.9259	7.1274	7.9376	6.9752	5.5117	2.4629
H19	6.2617	6.8652	6.3317	5.0419	1.0732	2.1034	3.3861	3.8653	4.5765	2.6898	4.8573	4.0709	2.1599	3.4185	6.9752	7.9376	7.1274	4.9259		2.4302	4.2558	4.9385	5.5117	2.4629
H20	7.4974	8.4061	8.1938	7.0221	2.0996	1.0727	2.1621	3.3629	5.2583	4.5594	6.0853	5.7894	3.3892	3.8730	7.9376	9.4430	9.1138	7.1274	2.4302		2.4716	4.2558	5.8682	4.7189
H21	7.0221	8.1938	8.4061	7.4974	3.3629	2.1621	1.0727	2.0996	4.5594	5.2583	5.7894	6.0853	3.8730	3.3892	7.1274	9.1138	9.4430	7.9376	4.2558	2.4716		2.4302	4.7189	5.8682
H22	5.0419	6.3317	6.8652	6.2617	3.8653	3.3861	2.1034	1.0732	2.6898	4.5765	4.0709	4.8573	3.4185	2.1599	4.9259	7.1274	7.9376	6.9752	4.9385	4.2558	2.4302		2.4629	5.5117
H23	2.6840	4.0205	4.8149	4.5770	4.5770	4.8149	4.0205	2.6840	1.0735	3.8496	2.1274	3.3948	3.3948	2.1274	2.4629	4.7189	5.8682	5.5117	5.5117	5.8682	4.7189	2.4629		4.9231
H24	4.5770	4.8149	4.0205	2.6840	2.6840	4.0205	4.8149	4.5770	3.8496	1.0735	3.3948	2.1274	2.1274	3.3948	5.5117	5.8682	4.7189	2.4629	2.4629	4.7189	5.8682	5.5117	4.9231

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.562	C1	C2	H16	120.265
C1	C11	C9	122.101	C1	C11	C12	118.638
C2	C1	C11	120.801	C2	C1	H15	120.585
C2	C3	C4	120.562	C2	C3	H17	119.174
C3	C2	H16	119.174	C3	C4	C12	120.801
C3	C4	H18	120.585	C4	C3	H17	120.265
C4	C12	C10	122.101	C4	C12	C11	118.638
C5	C6	C7	120.562	C5	C6	H20	120.265
C5	C13	C10	122.101	C5	C13	C14	118.638
C6	C5	C13	120.801	C6	C5	H19	120.585
C6	C7	C8	120.562	C6	C7	H21	119.174
C7	C6	H20	119.174	C7	C8	C14	120.801
C7	C8	H22	120.585	C8	C7	H21	120.265
C8	C14	C9	122.101	C8	C14	C13	118.638
C9	C11	C12	119.262	C9	C14	C13	119.262
C10	C12	C11	119.262	C10	C13	C14	119.262
C11	C1	H15	118.614	C11	C9	C14	121.477
C11	C9	H23	119.262	C12	C4	H18	118.614
C12	C10	C13	121.477	C12	C10	H24	119.262
C13	C5	H19	118.614	C13	C10	H24	119.262
C14	C8	H22	118.614	C14	C9	H23	119.262

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.373
2	C	-0.054
3	C	-0.054
4	C	-0.373
5	C	-0.373
6	C	-0.054
7	C	-0.054
8	C	-0.373
9	C	-0.470
10	C	-0.470
11	C	0.394
12	C	0.394
13	C	0.394
14	C	0.394
15	H	0.106
16	H	0.110
17	H	0.110
18	H	0.106
19	H	0.106
20	H	0.110
21	H	0.110
22	H	0.106
23	H	0.107
24	H	0.107

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	-90.247	0.000	0.000
y	0.000	-71.534	0.000
z	0.000	0.000	-71.453

Traceless
	x	y	z
x	-18.754	0.000	0.000
y	0.000	9.316	0.000
z	0.000	0.000	9.438

Polar
3z²-r²	18.876
x²-y²	-18.714
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	11.291	0.000	0.000
y	0.000	37.521	0.000
z	0.000	0.000	22.221

<r²> (average value of r²) Å²

<r²>	790.352
(<r²>)^1/2	28.113

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: HF/TZVP

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)