CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-539.503330
Energy at 298.15K	-539.513615
HF Energy	-539.503330
Nuclear repulsion energy	768.687413

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3075	0.00
2	A_g	3196	3050	0.00
3	A_g	3189	3043	0.00
4	A_g	1628	1554	0.00
5	A_g	1539	1469	0.00
6	A_g	1465	1398	0.00
7	A_g	1310	1251	0.00
8	A_g	1197	1143	0.00
9	A_g	1046	998	0.00
10	A_g	774	739	0.00
11	A_g	641	612	0.00
12	A_g	401	383	0.00
13	A_u	992	946	0.00
14	A_u	866	827	0.00
15	A_u	759	724	0.00
16	A_u	505	482	0.00
17	A_u	121	116	0.00
18	B_1g	962	918	0.00
19	B_1g	771	735	0.00
20	B_1g	485	463	0.00
21	B_1g	236	225	0.00
22	B_1u	3209	3062	76.09
23	B_1u	3190	3045	15.67
24	B_1u	3187	3041	11.09
25	B_1u	1703	1626	6.63
26	B_1u	1506	1437	2.05
27	B_1u	1354	1292	6.71
28	B_1u	1300	1241	5.75
29	B_1u	1182	1128	8.32
30	B_1u	922	880	1.77
31	B_1u	664	634	0.65
32	B_1u	235	224	1.47
33	B_2g	993	947	0.00
34	B_2g	913	871	0.00
35	B_2g	844	806	0.00
36	B_2g	781	746	0.00
37	B_2g	594	567	0.00
38	B_2g	270	258	0.00
39	B_2u	3221	3074	75.02
40	B_2u	3195	3049	0.16
41	B_2u	1610	1537	6.37
42	B_2u	1499	1431	2.39
43	B_2u	1450	1384	1.33
44	B_2u	1403	1339	5.61
45	B_2u	1202	1147	2.23
46	B_2u	1170	1117	1.95
47	B_2u	1041	994	7.31
48	B_2u	834	796	0.01
49	B_2u	618	590	8.58
50	B_3g	3209	3062	0.00
51	B_3g	3190	3044	0.00
52	B_3g	1704	1627	0.00
53	B_3g	1653	1578	0.00
54	B_3g	1426	1361	0.00
55	B_3g	1307	1247	0.00
56	B_3g	1219	1163	0.00
57	B_3g	1140	1088	0.00
58	B_3g	932	890	0.00
59	B_3g	535	510	0.00
60	B_3g	394	376	0.00
61	B_3u	967	923	4.79
62	B_3u	892	851	68.99
63	B_3u	739	705	89.58
64	B_3u	480	458	28.20
65	B_3u	388	371	0.04
66	B_3u	92	88	1.61

Unscaled Zero Point Vibrational Energy (zpe) 42829.2 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 40876.2 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 mPW1PW91/6-311G*

A	B	C
0.07217	0.01519	0.01255

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.468	1.401
C2	3.643	0.710
C3	3.643	-0.710
C4	2.468	-1.401
C5	-2.468	-1.401
C6	-3.643	-0.710
C7	-3.643	0.710
C8	-2.468	1.401
C9	0.000	1.397
C10	0.000	-1.397
C11	1.218	0.718
C12	1.218	-0.718
C13	-1.218	-0.718
C14	-1.218	0.718
H15	2.468	2.486
H16	4.588	1.243
H17	4.588	-1.243
H18	2.468	-2.486
H19	-2.468	-2.486
H20	-4.588	-1.243
H21	-4.588	1.243
H22	-2.468	2.486
H23	0.000	2.483
H24	0.000	-2.483

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		1.3628	2.4160	2.8014	5.6758	6.4656	6.1501	4.9363	2.4681	3.7308	1.4244	2.4604	4.2517	3.7486	1.0852	2.1253	3.3885	3.8867	6.2823	7.5348	7.0575	5.0536	2.6951	4.6017
C2	1.3628		1.4206	2.4160	6.4656	7.4235	7.2863	6.1501	3.7073	4.2087	2.4253	2.8148	5.0666	4.8610	2.1296	1.0843	2.1697	3.4056	6.8961	8.4593	8.2479	6.3634	4.0516	4.8447
C3	2.4160	1.4206		1.3628	6.1501	7.2863	7.4235	6.4656	4.2087	3.7073	2.8148	2.4253	4.8610	5.0666	3.4056	2.1697	1.0843	2.1296	6.3634	8.2479	8.4593	6.8961	4.8447	4.0516
C4	2.8014	2.4160	1.3628		4.9363	6.1501	6.4656	5.6758	3.7308	2.4681	2.4604	1.4244	3.7486	4.2517	3.8867	3.3885	2.1253	1.0852	5.0536	7.0575	7.5348	6.2823	4.6017	2.6951
C5	5.6758	6.4656	6.1501	4.9363		1.3628	2.4160	2.8014	3.7308	2.4681	4.2517	3.7486	1.4244	2.4604	6.2823	7.5348	7.0575	5.0536	1.0852	2.1253	3.3885	3.8867	4.6017	2.6951
C6	6.4656	7.4235	7.2863	6.1501	1.3628		1.4206	2.4160	4.2087	3.7073	5.0666	4.8610	2.4253	2.8148	6.8961	8.4593	8.2479	6.3634	2.1296	1.0843	2.1697	3.4056	4.8447	4.0516
C7	6.1501	7.2863	7.4235	6.4656	2.4160	1.4206		1.3628	3.7073	4.2087	4.8610	5.0666	2.8148	2.4253	6.3634	8.2479	8.4593	6.8961	3.4056	2.1697	1.0843	2.1296	4.0516	4.8447
C8	4.9363	6.1501	6.4656	5.6758	2.8014	2.4160	1.3628		2.4681	3.7308	3.7486	4.2517	2.4604	1.4244	5.0536	7.0575	7.5348	6.2823	3.8867	3.3885	2.1253	1.0852	2.6951	4.6017
C9	2.4681	3.7073	4.2087	3.7308	3.7308	4.2087	3.7073	2.4681		2.7940	1.3942	2.4408	2.4408	1.3942	2.6971	4.5902	5.2930	4.6007	4.6007	5.2930	4.5902	2.6971	1.0862	3.8802
C10	3.7308	4.2087	3.7073	2.4681	2.4681	3.7073	4.2087	3.7308	2.7940		2.4408	1.3942	1.3942	2.4408	4.6007	5.2930	4.5902	2.6971	2.6971	4.5902	5.2930	4.6007	3.8802	1.0862
C11	1.4244	2.4253	2.8148	2.4604	4.2517	5.0666	4.8610	3.7486	1.3942	2.4408		1.4366	2.8278	2.4357	2.1648	3.4104	3.8990	3.4393	4.8836	6.1278	5.8291	4.0874	2.1442	3.4253
C12	2.4604	2.8148	2.4253	1.4244	3.7486	4.8610	5.0666	4.2517	2.4408	1.3942	1.4366		2.4357	2.8278	3.4393	3.8990	3.4104	2.1648	4.0874	5.8291	6.1278	4.8836	3.4253	2.1442
C13	4.2517	5.0666	4.8610	3.7486	1.4244	2.4253	2.8148	2.4604	2.4408	1.3942	2.8278	2.4357		1.4366	4.8836	6.1278	5.8291	4.0874	2.1648	3.4104	3.8990	3.4393	3.4253	2.1442
C14	3.7486	4.8610	5.0666	4.2517	2.4604	2.8148	2.4253	1.4244	1.3942	2.4408	2.4357	2.8278	1.4366		4.0874	5.8291	6.1278	4.8836	3.4393	3.8990	3.4104	2.1648	2.1442	3.4253
H15	1.0852	2.1296	3.4056	3.8867	6.2823	6.8961	6.3634	5.0536	2.6971	4.6007	2.1648	3.4393	4.8836	4.0874		2.4575	4.2896	4.9719	7.0053	7.9800	7.1637	4.9351	2.4675	5.5480
H16	2.1253	1.0843	2.1697	3.3885	7.5348	8.4593	8.2479	7.0575	4.5902	5.2930	3.4104	3.8990	6.1278	5.8291	2.4575		2.4862	4.2896	7.9800	9.5060	9.1752	7.1637	4.7522	5.9102
H17	3.3885	2.1697	1.0843	2.1253	7.0575	8.2479	8.4593	7.5348	5.2930	4.5902	3.8990	3.4104	5.8291	6.1278	4.2896	2.4862		2.4575	7.1637	9.1752	9.5060	7.9800	5.9102	4.7522
H18	3.8867	3.4056	2.1296	1.0852	5.0536	6.3634	6.8961	6.2823	4.6007	2.6971	3.4393	2.1648	4.0874	4.8836	4.9719	4.2896	2.4575		4.9351	7.1637	7.9800	7.0053	5.5480	2.4675
H19	6.2823	6.8961	6.3634	5.0536	1.0852	2.1296	3.4056	3.8867	4.6007	2.6971	4.8836	4.0874	2.1648	3.4393	7.0053	7.9800	7.1637	4.9351		2.4575	4.2896	4.9719	5.5480	2.4675
H20	7.5348	8.4593	8.2479	7.0575	2.1253	1.0843	2.1697	3.3885	5.2930	4.5902	6.1278	5.8291	3.4104	3.8990	7.9800	9.5060	9.1752	7.1637	2.4575		2.4862	4.2896	5.9102	4.7522
H21	7.0575	8.2479	8.4593	7.5348	3.3885	2.1697	1.0843	2.1253	4.5902	5.2930	5.8291	6.1278	3.8990	3.4104	7.1637	9.1752	9.5060	7.9800	4.2896	2.4862		2.4575	4.7522	5.9102
H22	5.0536	6.3634	6.8961	6.2823	3.8867	3.4056	2.1296	1.0852	2.6971	4.6007	4.0874	4.8836	3.4393	2.1648	4.9351	7.1637	7.9800	7.0053	4.9719	4.2896	2.4575		2.4675	5.5480
H23	2.6951	4.0516	4.8447	4.6017	4.6017	4.8447	4.0516	2.6951	1.0862	3.8802	2.1442	3.4253	3.4253	2.1442	2.4675	4.7522	5.9102	5.5480	5.5480	5.9102	4.7522	2.4675		4.9663
H24	4.6017	4.8447	4.0516	2.6951	2.6951	4.0516	4.8447	4.6017	3.8802	1.0862	3.4253	2.1442	2.1442	3.4253	5.5480	5.9102	4.7522	2.4675	2.4675	4.7522	5.9102	5.5480	4.9663

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.437	C1	C2	H16	120.134
C1	C11	C9	122.245	C1	C11	C12	118.625
C2	C1	C11	120.938	C2	C1	H15	120.469
C2	C3	C4	120.437	C2	C3	H17	119.429
C3	C2	H16	119.429	C3	C4	C12	120.938
C3	C4	H18	120.469	C4	C3	H17	120.134
C4	C12	C10	122.245	C4	C12	C11	118.625
C5	C6	C7	120.437	C5	C6	H20	120.134
C5	C13	C10	122.245	C5	C13	C14	118.625
C6	C5	C13	120.938	C6	C5	H19	120.469
C6	C7	C8	120.437	C6	C7	H21	119.429
C7	C6	H20	119.429	C7	C8	C14	120.938
C7	C8	H22	120.469	C8	C7	H21	120.134
C8	C14	C9	122.245	C8	C14	C13	118.625
C9	C11	C12	119.130	C9	C14	C13	119.130
C10	C12	C11	119.130	C10	C13	C14	119.130
C11	C1	H15	118.593	C11	C9	C14	121.739
C11	C9	H23	119.130	C12	C4	H18	118.593
C12	C10	C13	121.739	C12	C10	H24	119.130
C13	C5	H19	118.593	C13	C10	H24	119.130
C14	C8	H22	118.593	C14	C9	H23	119.130

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.205
2	C	-0.207
3	C	-0.207
4	C	-0.205
5	C	-0.205
6	C	-0.207
7	C	-0.207
8	C	-0.205
9	C	-0.218
10	C	-0.218
11	C	0.020
12	C	0.020
13	C	0.020
14	C	0.020
15	H	0.199
16	H	0.201
17	H	0.201
18	H	0.199
19	H	0.199
20	H	0.201
21	H	0.201
22	H	0.199
23	H	0.201
24	H	0.201

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	-88.313	0.000	0.000
y	0.000	-68.825	0.000
z	0.000	0.000	-69.695

Traceless
	x	y	z
x	-19.053	0.000	0.000
y	0.000	10.179	0.000
z	0.000	0.000	8.874

Polar
3z²-r²	17.748
x²-y²	-19.488
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	8.392	0.000	0.000
y	0.000	40.422	0.000
z	0.000	0.000	22.726

<r²> (average value of r²) Å²

<r²>	794.330
(<r²>)^1/2	28.184

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)