CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-539.422536
Energy at 298.15K	-539.432841
HF Energy	-539.422536
Nuclear repulsion energy	767.623978

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3239	3082	0.00
2	A_g	3212	3057	0.00
3	A_g	3204	3049	0.00
4	A_g	1636	1556	0.00
5	A_g	1544	1469	0.00
6	A_g	1475	1404	0.00
7	A_g	1316	1252	0.00
8	A_g	1197	1139	0.00
9	A_g	1051	1000	0.00
10	A_g	776	738	0.00
11	A_g	639	608	0.00
12	A_g	402	382	0.00
13	A_u	1002	953	0.00
14	A_u	874	832	0.00
15	A_u	760	723	0.00
16	A_u	507	482	0.00
17	A_u	123	117	0.00
18	B_1g	973	925	0.00
19	B_1g	778	741	0.00
20	B_1g	488	465	0.00
21	B_1g	238	227	0.00
22	B_1u	3226	3070	53.50
23	B_1u	3207	3052	8.29
24	B_1u	3202	3047	12.84
25	B_1u	1711	1628	6.84
26	B_1u	1510	1437	1.57
27	B_1u	1357	1291	6.56
28	B_1u	1298	1235	6.54
29	B_1u	1183	1126	6.88
30	B_1u	918	874	1.73
31	B_1u	664	631	0.78
32	B_1u	235	223	1.36
33	B_2g	1003	954	0.00
34	B_2g	919	874	0.00
35	B_2g	853	812	0.00
36	B_2g	782	744	0.00
37	B_2g	594	565	0.00
38	B_2g	273	259	0.00
39	B_2u	3238	3081	55.35
40	B_2u	3212	3056	0.09
41	B_2u	1618	1539	5.49
42	B_2u	1502	1430	2.10
43	B_2u	1458	1387	1.52
44	B_2u	1411	1342	3.77
45	B_2u	1204	1145	2.53
46	B_2u	1174	1118	1.94
47	B_2u	1046	996	5.23
48	B_2u	837	796	0.02
49	B_2u	617	587	8.61
50	B_3g	3226	3069	0.00
51	B_3g	3207	3052	0.00
52	B_3g	1712	1629	0.00
53	B_3g	1660	1579	0.00
54	B_3g	1426	1357	0.00
55	B_3g	1304	1241	0.00
56	B_3g	1219	1160	0.00
57	B_3g	1143	1087	0.00
58	B_3g	929	884	0.00
59	B_3g	533	507	0.00
60	B_3g	393	374	0.00
61	B_3u	977	930	6.47
62	B_3u	900	857	62.32
63	B_3u	747	711	69.51
64	B_3u	483	460	16.97
65	B_3u	389	370	0.09
66	B_3u	93	89	1.05

Unscaled Zero Point Vibrational Energy (zpe) 43013.0 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 40926.9 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 mPW1PW91/6-31G**

A	B	C
0.07196	0.01515	0.01251

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.471	1.403
C2	3.648	0.711
C3	3.648	-0.711
C4	2.471	-1.403
C5	-2.471	-1.403
C6	-3.648	-0.711
C7	-3.648	0.711
C8	-2.471	1.403
C9	0.000	1.400
C10	0.000	-1.400
C11	1.220	0.720
C12	1.220	-0.720
C13	-1.220	-0.720
C14	-1.220	0.720
H15	2.469	2.489
H16	4.593	1.244
H17	4.593	-1.244
H18	2.469	-2.489
H19	-2.469	-2.489
H20	-4.593	-1.244
H21	-4.593	1.244
H22	-2.469	2.489
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		1.3656	2.4198	2.8059	5.6832	6.4744	6.1585	4.9422	2.4711	3.7364	1.4260	2.4640	4.2575	3.7534	1.0856	2.1281	3.3926	3.8916	6.2885	7.5439	7.0661	5.0576	2.6981	4.6078
C2	1.3656		1.4222	2.4198	6.4744	7.4342	7.2969	6.1585	3.7128	4.2150	2.4289	2.8189	5.0739	4.8680	2.1334	1.0847	2.1714	3.4102	6.9034	8.4704	8.2589	6.3701	4.0573	4.8511
C3	2.4198	1.4222		1.3656	6.1585	7.2969	7.4342	6.4744	4.2150	3.7128	2.8189	2.4289	4.8680	5.0739	3.4102	2.1714	1.0847	2.1334	6.3701	8.2589	8.4704	6.9034	4.8511	4.0573
C4	2.8059	2.4198	1.3656		4.9422	6.1585	6.4744	5.6832	3.7364	2.4711	2.4640	1.4260	3.7534	4.2575	3.8916	3.3926	2.1281	1.0856	5.0576	7.0661	7.5439	6.2885	4.6078	2.6981
C5	5.6832	6.4744	6.1585	4.9422		1.3656	2.4198	2.8059	3.7364	2.4711	4.2575	3.7534	1.4260	2.4640	6.2885	7.5439	7.0661	5.0576	1.0856	2.1281	3.3926	3.8916	4.6078	2.6981
C6	6.4744	7.4342	7.2969	6.1585	1.3656		1.4222	2.4198	4.2150	3.7128	5.0739	4.8680	2.4289	2.8189	6.9034	8.4704	8.2589	6.3701	2.1334	1.0847	2.1714	3.4102	4.8511	4.0573
C7	6.1585	7.2969	7.4342	6.4744	2.4198	1.4222		1.3656	3.7128	4.2150	4.8680	5.0739	2.8189	2.4289	6.3701	8.2589	8.4704	6.9034	3.4102	2.1714	1.0847	2.1334	4.0573	4.8511
C8	4.9422	6.1585	6.4744	5.6832	2.8059	2.4198	1.3656		2.4711	3.7364	3.7534	4.2575	2.4640	1.4260	5.0576	7.0661	7.5439	6.2885	3.8916	3.3926	2.1281	1.0856	2.6981	4.6078
C9	2.4711	3.7128	4.2150	3.7364	3.7364	4.2150	3.7128	2.4711		2.7992	1.3964	2.4450	2.4450	1.3964	2.6982	4.5958	5.2996	4.6057	4.6057	5.2996	4.5958	2.6982	1.0865	3.8857
C10	3.7364	4.2150	3.7128	2.4711	2.4711	3.7128	4.2150	3.7364	2.7992		2.4450	1.3964	1.3964	2.4450	4.6057	5.2996	4.5958	2.6982	2.6982	4.5958	5.2996	4.6057	3.8857	1.0865
C11	1.4260	2.4289	2.8189	2.4640	4.2575	5.0739	4.8680	3.7534	1.3964	2.4450		1.4390	2.8320	2.4392	2.1656	3.4141	3.9034	3.4427	4.8883	6.1355	5.8364	4.0906	2.1467	3.4298
C12	2.4640	2.8189	2.4289	1.4260	3.7534	4.8680	5.0739	4.2575	2.4450	1.3964	1.4390		2.4392	2.8320	3.4427	3.9034	3.4141	2.1656	4.0906	5.8364	6.1355	4.8883	3.4298	2.1467
C13	4.2575	5.0739	4.8680	3.7534	1.4260	2.4289	2.8189	2.4640	2.4450	1.3964	2.8320	2.4392		1.4390	4.8883	6.1355	5.8364	4.0906	2.1656	3.4141	3.9034	3.4427	3.4298	2.1467
C14	3.7534	4.8680	5.0739	4.2575	2.4640	2.8189	2.4289	1.4260	1.3964	2.4450	2.4392	2.8320	1.4390		4.0906	5.8364	6.1355	4.8883	3.4427	3.9034	3.4141	2.1656	2.1467	3.4298
H15	1.0856	2.1334	3.4102	3.8916	6.2885	6.9034	6.3701	5.0576	2.6982	4.6057	2.1656	3.4427	4.8883	4.0906		2.4622	4.2949	4.9772	7.0107	7.9876	7.1707	4.9373	2.4687	5.5536
H16	2.1281	1.0847	2.1714	3.3926	7.5439	8.4704	8.2589	7.0661	4.5958	5.2996	3.4141	3.9034	6.1355	5.8364	2.4622		2.4880	4.2949	7.9876	9.5173	9.1864	7.1707	4.7582	5.9170
H17	3.3926	2.1714	1.0847	2.1281	7.0661	8.2589	8.4704	7.5439	5.2996	4.5958	3.9034	3.4141	5.8364	6.1355	4.2949	2.4880		2.4622	7.1707	9.1864	9.5173	7.9876	5.9170	4.7582
H18	3.8916	3.4102	2.1334	1.0856	5.0576	6.3701	6.9034	6.2885	4.6057	2.6982	3.4427	2.1656	4.0906	4.8883	4.9772	4.2949	2.4622		4.9373	7.1707	7.9876	7.0107	5.5536	2.4687
H19	6.2885	6.9034	6.3701	5.0576	1.0856	2.1334	3.4102	3.8916	4.6057	2.6982	4.8883	4.0906	2.1656	3.4427	7.0107	7.9876	7.1707	4.9373		2.4622	4.2949	4.9772	5.5536	2.4687
H20	7.5439	8.4704	8.2589	7.0661	2.1281	1.0847	2.1714	3.3926	5.2996	4.5958	6.1355	5.8364	3.4141	3.9034	7.9876	9.5173	9.1864	7.1707	2.4622		2.4880	4.2949	5.9170	4.7582
H21	7.0661	8.2589	8.4704	7.5439	3.3926	2.1714	1.0847	2.1281	4.5958	5.2996	5.8364	6.1355	3.9034	3.4141	7.1707	9.1864	9.5173	7.9876	4.2949	2.4880		2.4622	4.7582	5.9170
H22	5.0576	6.3701	6.9034	6.2885	3.8916	3.4102	2.1334	1.0856	2.6982	4.6057	4.0906	4.8883	3.4427	2.1656	4.9373	7.1707	7.9876	7.0107	4.9772	4.2949	2.4622		2.4687	5.5536
H23	2.6981	4.0573	4.8511	4.6078	4.6078	4.8511	4.0573	2.6981	1.0865	3.8857	2.1467	3.4298	3.4298	2.1467	2.4687	4.7582	5.9170	5.5536	5.5536	5.9170	4.7582	2.4687		4.9723
H24	4.6078	4.8511	4.0573	2.6981	2.6981	4.0573	4.8511	4.6078	3.8857	1.0865	3.4298	2.1467	2.1467	3.4298	5.5536	5.9170	4.7582	2.4687	2.4687	4.7582	5.9170	5.5536	4.9723

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.441	C1	C2	H16	120.132
C1	C11	C9	122.215	C1	C11	C12	118.640
C2	C1	C11	120.919	C2	C1	H15	120.568
C2	C3	C4	120.441	C2	C3	H17	119.427
C3	C2	H16	119.427	C3	C4	C12	120.919
C3	C4	H18	120.568	C4	C3	H17	120.132
C4	C12	C10	122.215	C4	C12	C11	118.640
C5	C6	C7	120.441	C5	C6	H20	120.132
C5	C13	C10	122.215	C5	C13	C14	118.640
C6	C5	C13	120.919	C6	C5	H19	120.568
C6	C7	C8	120.441	C6	C7	H21	119.427
C7	C6	H20	119.427	C7	C8	C14	120.919
C7	C8	H22	120.568	C8	C7	H21	120.132
C8	C14	C9	122.215	C8	C14	C13	118.640
C9	C11	C12	119.146	C9	C14	C13	119.146
C10	C12	C11	119.146	C10	C13	C14	119.146
C11	C1	H15	118.512	C11	C9	C14	121.708
C11	C9	H23	119.146	C12	C4	H18	118.512
C12	C10	C13	121.708	C12	C10	H24	119.146
C13	C5	H19	118.512	C13	C10	H24	119.146
C14	C8	H22	118.512	C14	C9	H23	119.146

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.143
2	C	-0.140
3	C	-0.140
4	C	-0.143
5	C	-0.143
6	C	-0.140
7	C	-0.140
8	C	-0.143
9	C	-0.210
10	C	-0.210
11	C	0.070
12	C	0.070
13	C	0.070
14	C	0.070
15	H	0.127
16	H	0.129
17	H	0.129
18	H	0.127
19	H	0.127
20	H	0.129
21	H	0.129
22	H	0.127
23	H	0.126
24	H	0.126

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	-86.083	0.000	0.000
y	0.000	-68.391	0.000
z	0.000	0.000	-69.217

Traceless
	x	y	z
x	-17.279	0.000	0.000
y	0.000	9.259	0.000
z	0.000	0.000	8.020

Polar
3z²-r²	16.040
x²-y²	-17.692
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	6.713	0.000	0.000
y	0.000	39.379	0.000
z	0.000	0.000	22.192

<r²> (average value of r²) Å²

<r²>	795.685
(<r²>)^1/2	28.208

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)