CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-536.183055
Energy at 298.15K	-536.194145
HF Energy	-536.183055
Nuclear repulsion energy	772.252210

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3348	3034	0.00
2	A_g	3324	3013	0.00
3	A_g	3316	3006	0.00
4	A_g	1748	1585	0.00
5	A_g	1627	1475	0.00
6	A_g	1547	1402	0.00
7	A_g	1357	1230	0.00
8	A_g	1278	1159	0.00
9	A_g	1074	973	0.00
10	A_g	819	742	0.00
11	A_g	682	618	0.00
12	A_g	420	381	0.00
13	A_u	1112	1008	0.00
14	A_u	955	866	0.00
15	A_u	826	749	0.00
16	A_u	546	495	0.00
17	A_u	133	121	0.00
18	B_1g	1099	996	0.00
19	B_1g	851	771	0.00
20	B_1g	533	483	0.00
21	B_1g	254	230	0.00
22	B_1u	3336	3024	74.26
23	B_1u	3319	3008	8.54
24	B_1u	3312	3002	1.28
25	B_1u	1823	1652	7.30
26	B_1u	1598	1448	0.41
27	B_1u	1443	1308	2.85
28	B_1u	1382	1252	3.92
29	B_1u	1265	1147	5.84
30	B_1u	986	894	4.79
31	B_1u	697	632	3.07
32	B_1u	250	227	1.86
33	B_2g	1112	1008	0.00
34	B_2g	1019	924	0.00
35	B_2g	933	846	0.00
36	B_2g	856	776	0.00
37	B_2g	635	576	0.00
38	B_2g	291	264	0.00
39	B_2u	3347	3034	63.75
40	B_2u	3321	3010	0.83
41	B_2u	1713	1553	12.85
42	B_2u	1598	1449	1.49
43	B_2u	1526	1384	0.86
44	B_2u	1403	1272	5.09
45	B_2u	1276	1156	0.65
46	B_2u	1137	1031	3.40
47	B_2u	1046	948	3.08
48	B_2u	850	771	0.01
49	B_2u	648	587	10.95
50	B_3g	3335	3023	0.00
51	B_3g	3314	3004	0.00
52	B_3g	1829	1658	0.00
53	B_3g	1767	1601	0.00
54	B_3g	1527	1385	0.00
55	B_3g	1398	1268	0.00
56	B_3g	1297	1176	0.00
57	B_3g	1202	1089	0.00
58	B_3g	993	900	0.00
59	B_3g	570	517	0.00
60	B_3g	424	384	0.00
61	B_3u	1103	1000	5.16
62	B_3u	1015	920	63.48
63	B_3u	821	744	102.93
64	B_3u	527	477	33.52
65	B_3u	425	385	0.21
66	B_3u	99	90	1.55

Unscaled Zero Point Vibrational Energy (zpe) 45307.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 41066.6 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/Def2TZVPP

A	B	C
0.07278	0.01531	0.01265

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.459	1.394
C2	3.617	0.711
C3	3.617	-0.711
C4	2.459	-1.394
C5	-2.459	-1.394
C6	-3.617	-0.711
C7	-3.617	0.711
C8	-2.459	1.394
C9	0.000	1.386
C10	0.000	-1.386
C11	1.208	0.711
C12	1.208	-0.711
C13	-1.208	-0.711
C14	-1.208	0.711
H15	2.464	2.466
H16	4.550	1.239
H17	4.550	-1.239
H18	2.464	-2.466
H19	-2.464	-2.466
H20	-4.550	-1.239
H21	-4.550	1.239
H22	-2.464	2.466
H23	0.000	2.459
H24	0.000	-2.459

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		1.3447	2.4021	2.7878	5.6528	6.4298	6.1139	4.9175	2.4588	3.7114	1.4248	2.4486	4.2283	3.7299	1.0726	2.0969	3.3621	3.8604	6.2555	7.4868	7.0104	5.0378	2.6797	4.5709
C2	1.3447		1.4212	2.4021	6.4298	7.3720	7.2338	6.1139	3.6794	4.1807	2.4087	2.7971	5.0302	4.8250	2.1008	1.0721	2.1612	3.3799	6.8604	8.3962	8.1838	6.3288	4.0175	4.8094
C3	2.4021	1.4212		1.3447	6.1139	7.2338	7.3720	6.4298	4.1807	3.6794	2.7971	2.4087	4.8250	5.0302	3.3799	2.1612	1.0721	2.1008	6.3288	8.1838	8.3962	6.8604	4.8094	4.0175
C4	2.7878	2.4021	1.3447		4.9175	6.1139	6.4298	5.6528	3.7114	2.4588	2.4486	1.4248	3.7299	4.2283	3.8604	3.3621	2.0969	1.0726	5.0378	7.0104	7.4868	6.2555	4.5709	2.6797
C5	5.6528	6.4298	6.1139	4.9175		1.3447	2.4021	2.7878	3.7114	2.4588	4.2283	3.7299	1.4248	2.4486	6.2555	7.4868	7.0104	5.0378	1.0726	2.0969	3.3621	3.8604	4.5709	2.6797
C6	6.4298	7.3720	7.2338	6.1139	1.3447		1.4212	2.4021	4.1807	3.6794	5.0302	4.8250	2.4087	2.7971	6.8604	8.3962	8.1838	6.3288	2.1008	1.0721	2.1612	3.3799	4.8094	4.0175
C7	6.1139	7.2338	7.3720	6.4298	2.4021	1.4212		1.3447	3.6794	4.1807	4.8250	5.0302	2.7971	2.4087	6.3288	8.1838	8.3962	6.8604	3.3799	2.1612	1.0721	2.1008	4.0175	4.8094
C8	4.9175	6.1139	6.4298	5.6528	2.7878	2.4021	1.3447		2.4588	3.7114	3.7299	4.2283	2.4486	1.4248	5.0378	7.0104	7.4868	6.2555	3.8604	3.3621	2.0969	1.0726	2.6797	4.5709
C9	2.4588	3.6794	4.1807	3.7114	3.7114	4.1807	3.6794	2.4588		2.7723	1.3839	2.4205	2.4205	1.3839	2.6900	4.5523	5.2528	4.5729	4.5729	5.2528	4.5523	2.6900	1.0732	3.8456
C10	3.7114	4.1807	3.6794	2.4588	2.4588	3.6794	4.1807	3.7114	2.7723		2.4205	1.3839	1.3839	2.4205	4.5729	5.2528	4.5523	2.6900	2.6900	4.5523	5.2528	4.5729	3.8456	1.0732
C11	1.4248	2.4087	2.7971	2.4486	4.2283	5.0302	4.8250	3.7299	1.3839	2.4205		1.4225	2.8040	2.4163	2.1579	3.3831	3.8691	3.4167	4.8558	6.0793	5.7822	4.0696	2.1250	3.3930
C12	2.4486	2.7971	2.4087	1.4248	3.7299	4.8250	5.0302	4.2283	2.4205	1.3839	1.4225		2.4163	2.8040	3.4167	3.8691	3.3831	2.1579	4.0696	5.7822	6.0793	4.8558	3.3930	2.1250
C13	4.2283	5.0302	4.8250	3.7299	1.4248	2.4087	2.7971	2.4486	2.4205	1.3839	2.8040	2.4163		1.4225	4.8558	6.0793	5.7822	4.0696	2.1579	3.3831	3.8691	3.4167	3.3930	2.1250
C14	3.7299	4.8250	5.0302	4.2283	2.4486	2.7971	2.4087	1.4248	1.3839	2.4205	2.4163	2.8040	1.4225		4.0696	5.7822	6.0793	4.8558	3.4167	3.8691	3.3831	2.1579	2.1250	3.3930
H15	1.0726	2.1008	3.3799	3.8604	6.2555	6.8604	6.3288	5.0378	2.6900	4.5729	2.1579	3.4167	4.8558	4.0696		2.4208	4.2523	4.9329	6.9720	7.9320	7.1200	4.9270	2.4635	5.5075
H16	2.0969	1.0721	2.1612	3.3621	7.4868	8.3962	8.1838	7.0104	4.5523	5.2528	3.3831	3.8691	6.0793	5.7822	2.4208		2.4776	4.2523	7.9320	9.4310	9.0998	7.1200	4.7108	5.8633
H17	3.3621	2.1612	1.0721	2.0969	7.0104	8.1838	8.3962	7.4868	5.2528	4.5523	3.8691	3.3831	5.7822	6.0793	4.2523	2.4776		2.4208	7.1200	9.0998	9.4310	7.9320	5.8633	4.7108
H18	3.8604	3.3799	2.1008	1.0726	5.0378	6.3288	6.8604	6.2555	4.5729	2.6900	3.4167	2.1579	4.0696	4.8558	4.9329	4.2523	2.4208		4.9270	7.1200	7.9320	6.9720	5.5075	2.4635
H19	6.2555	6.8604	6.3288	5.0378	1.0726	2.1008	3.3799	3.8604	4.5729	2.6900	4.8558	4.0696	2.1579	3.4167	6.9720	7.9320	7.1200	4.9270		2.4208	4.2523	4.9329	5.5075	2.4635
H20	7.4868	8.3962	8.1838	7.0104	2.0969	1.0721	2.1612	3.3621	5.2528	4.5523	6.0793	5.7822	3.3831	3.8691	7.9320	9.4310	9.0998	7.1200	2.4208		2.4776	4.2523	5.8633	4.7108
H21	7.0104	8.1838	8.3962	7.4868	3.3621	2.1612	1.0721	2.0969	4.5523	5.2528	5.7822	6.0793	3.8691	3.3831	7.1200	9.0998	9.4310	7.9320	4.2523	2.4776		2.4208	4.7108	5.8633
H22	5.0378	6.3288	6.8604	6.2555	3.8604	3.3799	2.1008	1.0726	2.6900	4.5729	4.0696	4.8558	3.4167	2.1579	4.9270	7.1200	7.9320	6.9720	4.9329	4.2523	2.4208		2.4635	5.5075
H23	2.6797	4.0175	4.8094	4.5709	4.5709	4.8094	4.0175	2.6797	1.0732	3.8456	2.1250	3.3930	3.3930	2.1250	2.4635	4.7108	5.8633	5.5075	5.5075	5.8633	4.7108	2.4635		4.9188
H24	4.5709	4.8094	4.0175	2.6797	2.6797	4.0175	4.8094	4.5709	3.8456	1.0732	3.3930	2.1250	2.1250	3.3930	5.5075	5.8633	4.7108	2.4635	2.4635	4.7108	5.8633	5.5075	4.9188

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.541	C1	C2	H16	119.945
C1	C11	C9	122.184	C1	C11	C12	118.628
C2	C1	C11	120.831	C2	C1	H15	120.287
C2	C3	C4	120.541	C2	C3	H17	119.514
C3	C2	H16	119.514	C3	C4	C12	120.831
C3	C4	H18	120.287	C4	C3	H17	119.945
C4	C12	C10	122.184	C4	C12	C11	118.628
C5	C6	C7	120.541	C5	C6	H20	119.945
C5	C13	C10	122.184	C5	C13	C14	118.628
C6	C5	C13	120.831	C6	C5	H19	120.287
C6	C7	C8	120.541	C6	C7	H21	119.514
C7	C6	H20	119.514	C7	C8	C14	120.831
C7	C8	H22	120.287	C8	C7	H21	119.945
C8	C14	C9	122.184	C8	C14	C13	118.628
C9	C11	C12	119.188	C9	C14	C13	119.188
C10	C12	C11	119.188	C10	C13	C14	119.188
C11	C1	H15	118.882	C11	C9	C14	121.623
C11	C9	H23	119.188	C12	C4	H18	118.882
C12	C10	C13	121.623	C12	C10	H24	119.188
C13	C5	H19	118.882	C13	C10	H24	119.188
C14	C8	H22	118.882	C14	C9	H23	119.188

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.157
2	C	-0.081
3	C	-0.081
4	C	-0.157
5	C	-0.157
6	C	-0.081
7	C	-0.081
8	C	-0.157
9	C	-0.053
10	C	-0.053
11	C	0.040
12	C	0.040
13	C	0.040
14	C	0.040
15	H	0.089
16	H	0.094
17	H	0.094
18	H	0.089
19	H	0.089
20	H	0.094
21	H	0.094
22	H	0.089
23	H	0.084
24	H	0.084

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	-89.721	0.000	0.000
y	0.000	-71.234	0.000
z	0.000	0.000	-71.587

Traceless
	x	y	z
x	-18.311	0.000	0.000
y	0.000	9.420	0.000
z	0.000	0.000	8.891

Polar
3z²-r²	17.782
x²-y²	-18.487
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	11.740	0.000	0.000
y	0.000	38.403	0.000
z	0.000	0.000	22.662

<r²> (average value of r²) Å²

<r²>	789.211
(<r²>)^1/2	28.093

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)