CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-539.454087
Energy at 298.15K	-539.464438
HF Energy	-539.454087
Nuclear repulsion energy	768.521609

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3081	0.00
2	A_g	3195	3056	0.00
3	A_g	3188	3049	0.00
4	A_g	1637	1565	0.00
5	A_g	1532	1465	0.00
6	A_g	1468	1404	0.00
7	A_g	1301	1245	0.00
8	A_g	1200	1148	0.00
9	A_g	1039	993	0.00
10	A_g	776	742	0.00
11	A_g	644	616	0.00
12	A_g	401	384	0.00
13	A_u	1011	967	0.00
14	A_u	870	832	0.00
15	A_u	765	731	0.00
16	A_u	508	486	0.00
17	A_u	117	112	0.00
18	B_1g	985	942	0.00
19	B_1g	773	739	0.00
20	B_1g	484	463	0.00
21	B_1g	234	224	0.00
22	B_1u	3209	3069	58.20
23	B_1u	3190	3051	8.26
24	B_1u	3186	3047	13.73
25	B_1u	1712	1637	6.31
26	B_1u	1504	1438	1.57
27	B_1u	1355	1296	6.95
28	B_1u	1293	1237	4.82
29	B_1u	1185	1134	8.28
30	B_1u	923	883	1.99
31	B_1u	665	636	0.94
32	B_1u	236	226	1.44
33	B_2g	1011	967	0.00
34	B_2g	919	879	0.00
35	B_2g	847	810	0.00
36	B_2g	787	752	0.00
37	B_2g	596	570	0.00
38	B_2g	269	257	0.00
39	B_2u	3221	3081	55.35
40	B_2u	3194	3055	0.00
41	B_2u	1612	1542	6.70
42	B_2u	1491	1427	1.73
43	B_2u	1448	1385	1.26
44	B_2u	1369	1310	5.34
45	B_2u	1202	1149	1.32
46	B_2u	1144	1094	3.55
47	B_2u	1032	987	6.32
48	B_2u	832	795	0.00
49	B_2u	620	593	8.50
50	B_3g	3209	3069	0.00
51	B_3g	3190	3051	0.00
52	B_3g	1720	1645	0.00
53	B_3g	1659	1587	0.00
54	B_3g	1421	1359	0.00
55	B_3g	1300	1243	0.00
56	B_3g	1211	1158	0.00
57	B_3g	1140	1091	0.00
58	B_3g	933	893	0.00
59	B_3g	539	515	0.00
60	B_3g	400	383	0.00
61	B_3u	989	946	3.75
62	B_3u	905	865	64.82
63	B_3u	740	708	84.89
64	B_3u	478	457	30.11
65	B_3u	386	369	0.09
66	B_3u	90	86	1.51

Unscaled Zero Point Vibrational Energy (zpe) 42852.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 40988.2 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 wB97X-D/6-311G**

A	B	C
0.07213	0.01518	0.01254

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.468	1.401
C2	3.641	0.711
C3	3.641	-0.711
C4	2.468	-1.401
C5	-2.468	-1.401
C6	-3.641	-0.711
C7	-3.641	0.711
C8	-2.468	1.401
C9	0.000	1.396
C10	0.000	-1.396
C11	1.217	0.717
C12	1.217	-0.717
C13	-1.217	-0.717
C14	-1.217	0.717
H15	2.469	2.486
H16	4.584	1.244
H17	4.584	-1.244
H18	2.469	-2.486
H19	-2.469	-2.486
H20	-4.584	-1.244
H21	-4.584	1.244
H22	-2.469	2.486
H23	0.000	2.482
H24	0.000	-2.482

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		1.3606	2.4152	2.8015	5.6760	6.4637	6.1480	4.9365	2.4683	3.7304	1.4262	2.4598	4.2501	3.7479	1.0848	2.1221	3.3871	3.8863	6.2831	7.5323	7.0545	5.0547	2.6948	4.6010
C2	1.3606		1.4213	2.4152	6.4637	7.4192	7.2818	6.1480	3.7049	4.2066	2.4242	2.8132	5.0631	4.8577	2.1271	1.0838	2.1704	3.4044	6.8952	8.4544	8.2427	6.3622	4.0490	4.8426
C3	2.4152	1.4213		1.3606	6.1480	7.2818	7.4192	6.4637	4.2066	3.7049	2.8132	2.4242	4.8577	5.0631	3.4044	2.1704	1.0838	2.1271	6.3622	8.2427	8.4544	6.8952	4.8426	4.0490
C4	2.8015	2.4152	1.3606		4.9365	6.1480	6.4637	5.6760	3.7304	2.4683	2.4598	1.4262	3.7479	4.2501	3.8863	3.3871	2.1221	1.0848	5.0547	7.0545	7.5323	6.2831	4.6010	2.6948
C5	5.6760	6.4637	6.1480	4.9365		1.3606	2.4152	2.8015	3.7304	2.4683	4.2501	3.7479	1.4262	2.4598	6.2831	7.5323	7.0545	5.0547	1.0848	2.1221	3.3871	3.8863	4.6010	2.6948
C6	6.4637	7.4192	7.2818	6.1480	1.3606		1.4213	2.4152	4.2066	3.7049	5.0631	4.8577	2.4242	2.8132	6.8952	8.4544	8.2427	6.3622	2.1271	1.0838	2.1704	3.4044	4.8426	4.0490
C7	6.1480	7.2818	7.4192	6.4637	2.4152	1.4213		1.3606	3.7049	4.2066	4.8577	5.0631	2.8132	2.4242	6.3622	8.2427	8.4544	6.8952	3.4044	2.1704	1.0838	2.1271	4.0490	4.8426
C8	4.9365	6.1480	6.4637	5.6760	2.8015	2.4152	1.3606		2.4683	3.7304	3.7479	4.2501	2.4598	1.4262	5.0547	7.0545	7.5323	6.2831	3.8863	3.3871	2.1221	1.0848	2.6948	4.6010
C9	2.4683	3.7049	4.2066	3.7304	3.7304	4.2066	3.7049	2.4683		2.7926	1.3936	2.4384	2.4384	1.3936	2.6983	4.5870	5.2904	4.6004	4.6004	5.2904	4.5870	2.6983	1.0859	3.8785
C10	3.7304	4.2066	3.7049	2.4683	2.4683	3.7049	4.2066	3.7304	2.7926		2.4384	1.3936	1.3936	2.4384	4.6004	5.2904	4.5870	2.6983	2.6983	4.5870	5.2904	4.6004	3.8785	1.0859
C11	1.4262	2.4242	2.8132	2.4598	4.2501	5.0631	4.8577	3.7479	1.3936	2.4384		1.4337	2.8244	2.4335	2.1670	3.4087	3.8969	3.4385	4.8824	6.1236	5.8252	4.0879	2.1440	3.4226
C12	2.4598	2.8132	2.4242	1.4262	3.7479	4.8577	5.0631	4.2501	2.4384	1.3936	1.4337		2.4335	2.8244	3.4385	3.8969	3.4087	2.1670	4.0879	5.8252	6.1236	4.8824	3.4226	2.1440
C13	4.2501	5.0631	4.8577	3.7479	1.4262	2.4242	2.8132	2.4598	2.4384	1.3936	2.8244	2.4335		1.4337	4.8824	6.1236	5.8252	4.0879	2.1670	3.4087	3.8969	3.4385	3.4226	2.1440
C14	3.7479	4.8577	5.0631	4.2501	2.4598	2.8132	2.4242	1.4262	1.3936	2.4384	2.4335	2.8244	1.4337		4.0879	5.8252	6.1236	4.8824	3.4385	3.8969	3.4087	2.1670	2.1440	3.4226
H15	1.0848	2.1271	3.4044	3.8863	6.2831	6.8952	6.3622	5.0547	2.6983	4.6004	2.1670	3.4385	4.8824	4.0879		2.4533	4.2878	4.9712	7.0065	7.9785	7.1617	4.9374	2.4687	5.5474
H16	2.1221	1.0838	2.1704	3.3871	7.5323	8.4544	8.2427	7.0545	4.5870	5.2904	3.4087	3.8969	6.1236	5.8252	2.4533		2.4877	4.2878	7.9785	9.5005	9.1690	7.1617	4.7488	5.9077
H17	3.3871	2.1704	1.0838	2.1221	7.0545	8.2427	8.4544	7.5323	5.2904	4.5870	3.8969	3.4087	5.8252	6.1236	4.2878	2.4877		2.4533	7.1617	9.1690	9.5005	7.9785	5.9077	4.7488
H18	3.8863	3.4044	2.1271	1.0848	5.0547	6.3622	6.8952	6.2831	4.6004	2.6983	3.4385	2.1670	4.0879	4.8824	4.9712	4.2878	2.4533		4.9374	7.1617	7.9785	7.0065	5.5474	2.4687
H19	6.2831	6.8952	6.3622	5.0547	1.0848	2.1271	3.4044	3.8863	4.6004	2.6983	4.8824	4.0879	2.1670	3.4385	7.0065	7.9785	7.1617	4.9374		2.4533	4.2878	4.9712	5.5474	2.4687
H20	7.5323	8.4544	8.2427	7.0545	2.1221	1.0838	2.1704	3.3871	5.2904	4.5870	6.1236	5.8252	3.4087	3.8969	7.9785	9.5005	9.1690	7.1617	2.4533		2.4877	4.2878	5.9077	4.7488
H21	7.0545	8.2427	8.4544	7.5323	3.3871	2.1704	1.0838	2.1221	4.5870	5.2904	5.8252	6.1236	3.8969	3.4087	7.1617	9.1690	9.5005	7.9785	4.2878	2.4877		2.4533	4.7488	5.9077
H22	5.0547	6.3622	6.8952	6.2831	3.8863	3.4044	2.1271	1.0848	2.6983	4.6004	4.0879	4.8824	3.4385	2.1670	4.9374	7.1617	7.9785	7.0065	4.9712	4.2878	2.4533		2.4687	5.5474
H23	2.6948	4.0490	4.8426	4.6010	4.6010	4.8426	4.0490	2.6948	1.0859	3.8785	2.1440	3.4226	3.4226	2.1440	2.4687	4.7488	5.9077	5.5474	5.5474	5.9077	4.7488	2.4687		4.9643
H24	4.6010	4.8426	4.0490	2.6948	2.6948	4.0490	4.8426	4.6010	3.8785	1.0859	3.4226	2.1440	2.1440	3.4226	5.5474	5.9077	4.7488	2.4687	2.4687	4.7488	5.9077	5.5474	4.9643

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.476	C1	C2	H16	120.053
C1	C11	C9	122.165	C1	C11	C12	118.655
C2	C1	C11	120.868	C2	C1	H15	120.453
C2	C3	C4	120.476	C2	C3	H17	119.471
C3	C2	H16	119.471	C3	C4	C12	120.868
C3	C4	H18	120.453	C4	C3	H17	120.053
C4	C12	C10	122.165	C4	C12	C11	118.655
C5	C6	C7	120.476	C5	C6	H20	120.053
C5	C13	C10	122.165	C5	C13	C14	118.655
C6	C5	C13	120.868	C6	C5	H19	120.453
C6	C7	C8	120.476	C6	C7	H21	119.471
C7	C6	H20	119.471	C7	C8	C14	120.868
C7	C8	H22	120.453	C8	C7	H21	120.053
C8	C14	C9	122.165	C8	C14	C13	118.655
C9	C11	C12	119.180	C9	C14	C13	119.180
C10	C12	C11	119.180	C10	C13	C14	119.180
C11	C1	H15	118.679	C11	C9	C14	121.640
C11	C9	H23	119.180	C12	C4	H18	118.679
C12	C10	C13	121.640	C12	C10	H24	119.180
C13	C5	H19	118.679	C13	C10	H24	119.180
C14	C8	H22	118.679	C14	C9	H23	119.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.072
2	C	-0.106
3	C	-0.106
4	C	-0.072
5	C	-0.072
6	C	-0.106
7	C	-0.106
8	C	-0.072
9	C	-0.029
10	C	-0.029
11	C	-0.061
12	C	-0.061
13	C	-0.061
14	C	-0.061
15	H	0.098
16	H	0.109
17	H	0.109
18	H	0.098
19	H	0.098
20	H	0.109
21	H	0.109
22	H	0.098
23	H	0.094
24	H	0.094

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	-88.014	0.000	0.000
y	0.000	-69.459	0.000
z	0.000	0.000	-70.138

Traceless
	x	y	z
x	-18.215	0.000	0.000
y	0.000	9.617	0.000
z	0.000	0.000	8.598

Polar
3z²-r²	17.196
x²-y²	-18.555
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	8.525	0.000	0.000
y	0.000	39.363	0.000
z	0.000	0.000	22.798

<r²> (average value of r²) Å²

<r²>	794.854
(<r²>)^1/2	28.193

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: wB97X-D/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: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)