CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-536.039498
Energy at 298.15K	-536.050577
HF Energy	-536.039498
Nuclear repulsion energy	768.809384

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3369	3059	0.00
2	A_g	3345	3037	0.00
3	A_g	3337	3030	0.00
4	A_g	1761	1599	0.00
5	A_g	1627	1478	0.00
6	A_g	1565	1421	0.00
7	A_g	1365	1240	0.00
8	A_g	1266	1150	0.00
9	A_g	1081	981	0.00
10	A_g	820	745	0.00
11	A_g	679	617	0.00
12	A_g	421	382	0.00
13	A_u	1103	1001	0.00
14	A_u	948	861	0.00
15	A_u	825	749	0.00
16	A_u	544	494	0.00
17	A_u	133	121	0.00
18	B_1g	1085	986	0.00
19	B_1g	844	767	0.00
20	B_1g	530	481	0.00
21	B_1g	254	230	0.00
22	B_1u	3357	3048	77.53
23	B_1u	3339	3032	8.15
24	B_1u	3333	3026	1.41
25	B_1u	1836	1667	10.31
26	B_1u	1596	1450	0.52
27	B_1u	1440	1307	4.18
28	B_1u	1373	1247	4.21
29	B_1u	1257	1142	7.35
30	B_1u	980	890	4.81
31	B_1u	697	633	3.21
32	B_1u	250	227	1.95
33	B_2g	1103	1002	0.00
34	B_2g	1009	916	0.00
35	B_2g	928	843	0.00
36	B_2g	854	776	0.00
37	B_2g	632	574	0.00
38	B_2g	291	264	0.00
39	B_2u	3368	3058	68.93
40	B_2u	3341	3034	0.94
41	B_2u	1724	1565	9.98
42	B_2u	1590	1444	1.71
43	B_2u	1539	1398	0.38
44	B_2u	1404	1275	6.00
45	B_2u	1268	1151	0.72
46	B_2u	1149	1043	3.80
47	B_2u	1058	961	2.87
48	B_2u	858	779	0.09
49	B_2u	648	588	10.75
50	B_3g	3356	3047	0.00
51	B_3g	3334	3027	0.00
52	B_3g	1845	1676	0.00
53	B_3g	1776	1613	0.00
54	B_3g	1512	1373	0.00
55	B_3g	1385	1258	0.00
56	B_3g	1287	1168	0.00
57	B_3g	1202	1092	0.00
58	B_3g	988	897	0.00
59	B_3g	569	517	0.00
60	B_3g	423	384	0.00
61	B_3u	1089	989	4.00
62	B_3u	1000	908	55.85
63	B_3u	815	740	82.78
64	B_3u	523	475	27.35
65	B_3u	422	383	0.21
66	B_3u	99	90	1.32

Unscaled Zero Point Vibrational Energy (zpe) 45373.7 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 41199.3 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/cc-pVDZ

A	B	C
0.07218	0.01518	0.01254

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.476	1.402
C2	3.640	0.717
C3	3.640	-0.717
C4	2.476	-1.402
C5	-2.476	-1.402
C6	-3.640	-0.717
C7	-3.640	0.717
C8	-2.476	1.402
C9	0.000	1.393
C10	0.000	-1.393
C11	1.214	0.713
C12	1.214	-0.713
C13	-1.214	-0.713
C14	-1.214	0.713
H15	2.475	2.484
H16	4.584	1.246
H17	4.584	-1.246
H18	2.475	-2.484
H19	-2.475	-2.484
H20	-4.584	-1.246
H21	-4.584	1.246
H22	-2.475	2.484
H23	0.000	2.476
H24	0.000	-2.476

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		1.3507	2.4181	2.8044	5.6913	6.4734	6.1548	4.9524	2.4762	3.7344	1.4376	2.4632	4.2540	3.7545	1.0822	2.1138	3.3847	3.8866	6.2944	7.5407	7.0622	5.0681	2.6989	4.6012
C2	1.3507		1.4344	2.4181	6.4734	7.4207	7.2808	6.1548	3.7026	4.2079	2.4259	2.8162	5.0612	4.8549	2.1169	1.0818	2.1782	3.4071	6.9027	8.4557	8.2416	6.3656	4.0429	4.8423
C3	2.4181	1.4344		1.3507	6.1548	7.2808	7.4207	6.4734	4.2079	3.7026	2.8162	2.4259	4.8549	5.0612	3.4071	2.1782	1.0818	2.1169	6.3656	8.2416	8.4557	6.9027	4.8423	4.0429
C4	2.8044	2.4181	1.3507		4.9524	6.1548	6.4734	5.6913	3.7344	2.4762	2.4632	1.4376	3.7545	4.2540	3.8866	3.3847	2.1138	1.0822	5.0681	7.0622	7.5407	6.2944	4.6012	2.6989
C5	5.6913	6.4734	6.1548	4.9524		1.3507	2.4181	2.8044	3.7344	2.4762	4.2540	3.7545	1.4376	2.4632	6.2944	7.5407	7.0622	5.0681	1.0822	2.1138	3.3847	3.8866	4.6012	2.6989
C6	6.4734	7.4207	7.2808	6.1548	1.3507		1.4344	2.4181	4.2079	3.7026	5.0612	4.8549	2.4259	2.8162	6.9027	8.4557	8.2416	6.3656	2.1169	1.0818	2.1782	3.4071	4.8423	4.0429
C7	6.1548	7.2808	7.4207	6.4734	2.4181	1.4344		1.3507	3.7026	4.2079	4.8549	5.0612	2.8162	2.4259	6.3656	8.2416	8.4557	6.9027	3.4071	2.1782	1.0818	2.1169	4.0429	4.8423
C8	4.9524	6.1548	6.4734	5.6913	2.8044	2.4181	1.3507		2.4762	3.7344	3.7545	4.2540	2.4632	1.4376	5.0681	7.0622	7.5407	6.2944	3.8866	3.3847	2.1138	1.0822	2.6989	4.6012
C9	2.4762	3.7026	4.2079	3.7344	3.7344	4.2079	3.7026	2.4762		2.7864	1.3919	2.4315	2.4315	1.3919	2.7049	4.5866	5.2896	4.6001	4.6001	5.2896	4.5866	2.7049	1.0826	3.8690
C10	3.7344	4.2079	3.7026	2.4762	2.4762	3.7026	4.2079	3.7344	2.7864		2.4315	1.3919	1.3919	2.4315	4.6001	5.2896	4.5866	2.7049	2.7049	4.5866	5.2896	4.6001	3.8690	1.0826
C11	1.4376	2.4259	2.8162	2.4632	4.2540	5.0612	4.8549	3.7545	1.3919	2.4315		1.4265	2.8169	2.4290	2.1739	3.4116	3.8979	3.4371	4.8823	6.1208	5.8232	4.0926	2.1405	3.4125
C12	2.4632	2.8162	2.4259	1.4376	3.7545	4.8549	5.0612	4.2540	2.4315	1.3919	1.4265		2.4290	2.8169	3.4371	3.8979	3.4116	2.1739	4.0926	5.8232	6.1208	4.8823	3.4125	2.1405
C13	4.2540	5.0612	4.8549	3.7545	1.4376	2.4259	2.8162	2.4632	2.4315	1.3919	2.8169	2.4290		1.4265	4.8823	6.1208	5.8232	4.0926	2.1739	3.4116	3.8979	3.4371	3.4125	2.1405
C14	3.7545	4.8549	5.0612	4.2540	2.4632	2.8162	2.4259	1.4376	1.3919	2.4315	2.4290	2.8169	1.4265		4.0926	5.8232	6.1208	4.8823	3.4371	3.8979	3.4116	2.1739	2.1405	3.4125
H15	1.0822	2.1169	3.4071	3.8866	6.2944	6.9027	6.3656	5.0681	2.7049	4.6001	2.1739	3.4371	4.8823	4.0926		2.4460	4.2853	4.9688	7.0136	7.9842	7.1670	4.9499	2.4750	5.5434
H16	2.1138	1.0818	2.1782	3.3847	7.5407	8.4557	8.2416	7.0622	4.5866	5.2896	3.4116	3.8979	6.1208	5.8232	2.4460		2.4918	4.2853	7.9842	9.5011	9.1685	7.1670	4.7464	5.9048
H17	3.3847	2.1782	1.0818	2.1138	7.0622	8.2416	8.4557	7.5407	5.2896	4.5866	3.8979	3.4116	5.8232	6.1208	4.2853	2.4918		2.4460	7.1670	9.1685	9.5011	7.9842	5.9048	4.7464
H18	3.8866	3.4071	2.1169	1.0822	5.0681	6.3656	6.9027	6.2944	4.6001	2.7049	3.4371	2.1739	4.0926	4.8823	4.9688	4.2853	2.4460		4.9499	7.1670	7.9842	7.0136	5.5434	2.4750
H19	6.2944	6.9027	6.3656	5.0681	1.0822	2.1169	3.4071	3.8866	4.6001	2.7049	4.8823	4.0926	2.1739	3.4371	7.0136	7.9842	7.1670	4.9499		2.4460	4.2853	4.9688	5.5434	2.4750
H20	7.5407	8.4557	8.2416	7.0622	2.1138	1.0818	2.1782	3.3847	5.2896	4.5866	6.1208	5.8232	3.4116	3.8979	7.9842	9.5011	9.1685	7.1670	2.4460		2.4918	4.2853	5.9048	4.7464
H21	7.0622	8.2416	8.4557	7.5407	3.3847	2.1782	1.0818	2.1138	4.5866	5.2896	5.8232	6.1208	3.8979	3.4116	7.1670	9.1685	9.5011	7.9842	4.2853	2.4918		2.4460	4.7464	5.9048
H22	5.0681	6.3656	6.9027	6.2944	3.8866	3.4071	2.1169	1.0822	2.7049	4.6001	4.0926	4.8823	3.4371	2.1739	4.9499	7.1670	7.9842	7.0136	4.9688	4.2853	2.4460		2.4750	5.5434
H23	2.6989	4.0429	4.8423	4.6012	4.6012	4.8423	4.0429	2.6989	1.0826	3.8690	2.1405	3.4125	3.4125	2.1405	2.4750	4.7464	5.9048	5.5434	5.5434	5.9048	4.7464	2.4750		4.9516
H24	4.6012	4.8423	4.0429	2.6989	2.6989	4.0429	4.8423	4.6012	3.8690	1.0826	3.4125	2.1405	2.1405	3.4125	5.5434	5.9048	4.7464	2.4750	2.4750	4.7464	5.9048	5.5434	4.9516

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.473	C1	C2	H16	120.273
C1	C11	C9	122.123	C1	C11	C12	118.636
C2	C1	C11	120.892	C2	C1	H15	120.538
C2	C3	C4	120.473	C2	C3	H17	119.254
C3	C2	H16	119.254	C3	C4	C12	120.892
C3	C4	H18	120.538	C4	C3	H17	120.273
C4	C12	C10	122.123	C4	C12	C11	118.636
C5	C6	C7	120.473	C5	C6	H20	120.273
C5	C13	C10	122.123	C5	C13	C14	118.636
C6	C5	C13	120.892	C6	C5	H19	120.538
C6	C7	C8	120.473	C6	C7	H21	119.254
C7	C6	H20	119.254	C7	C8	C14	120.892
C7	C8	H22	120.538	C8	C7	H21	120.273
C8	C14	C9	122.123	C8	C14	C13	118.636
C9	C11	C12	119.242	C9	C14	C13	119.242
C10	C12	C11	119.242	C10	C13	C14	119.242
C11	C1	H15	118.570	C11	C9	C14	121.517
C11	C9	H23	119.242	C12	C4	H18	118.570
C12	C10	C13	121.517	C12	C10	H24	119.242
C13	C5	H19	118.570	C13	C10	H24	119.242
C14	C8	H22	118.570	C14	C9	H23	119.242

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.041
2	C	-0.014
3	C	-0.014
4	C	0.041
5	C	0.041
6	C	-0.014
7	C	-0.014
8	C	0.041
9	C	0.087
10	C	0.087
11	C	-0.105
12	C	-0.105
13	C	-0.105
14	C	-0.105
15	H	0.009
16	H	0.023
17	H	0.023
18	H	0.009
19	H	0.009
20	H	0.023
21	H	0.023
22	H	0.009
23	H	0.004
24	H	0.004

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	-89.758	0.000	0.000
y	0.000	-70.444	0.000
z	0.000	0.000	-71.173

Traceless
	x	y	z
x	-18.950	0.000	0.000
y	0.000	10.022	0.000
z	0.000	0.000	8.928

Polar
3z²-r²	17.857
x²-y²	-19.314
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	7.491	0.000	0.000
y	0.000	37.193	0.000
z	0.000	0.000	21.957

<r²> (average value of r²) Å²

<r²>	795.544
(<r²>)^1/2	28.205

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: HF/cc-pVDZ

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)