CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-539.177955
Energy at 298.15K	-539.188405
HF Energy	-539.177955
Nuclear repulsion energy	766.528635

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3095	0.00
2	A_g	3213	3064	0.00
3	A_g	3205	3056	0.00
4	A_g	1632	1556	0.00
5	A_g	1552	1480	0.00
6	A_g	1479	1410	0.00
7	A_g	1332	1270	0.00
8	A_g	1223	1167	0.00
9	A_g	1056	1007	0.00
10	A_g	777	741	0.00
11	A_g	646	616	0.00
12	A_g	405	386	0.00
13	A_u	1033	985	0.00
14	A_u	894	853	0.00
15	A_u	771	735	0.00
16	A_u	514	490	0.00
17	A_u	125	120	0.00
18	B_1g	998	951	0.00
19	B_1g	793	756	0.00
20	B_1g	494	471	0.00
21	B_1g	241	230	0.00
22	B_1u	3229	3080	64.12
23	B_1u	3208	3059	9.59
24	B_1u	3202	3054	20.73
25	B_1u	1709	1630	6.90
26	B_1u	1518	1448	2.37
27	B_1u	1365	1302	3.88
28	B_1u	1324	1262	9.68
29	B_1u	1200	1145	6.74
30	B_1u	934	890	1.44
31	B_1u	670	639	0.48
32	B_1u	231	221	1.22
33	B_2g	1035	987	0.00
34	B_2g	950	906	0.00
35	B_2g	872	832	0.00
36	B_2g	794	757	0.00
37	B_2g	604	576	0.00
38	B_2g	276	263	0.00
39	B_2u	3245	3095	76.71
40	B_2u	3212	3063	0.11
41	B_2u	1619	1544	5.77
42	B_2u	1515	1445	3.85
43	B_2u	1472	1404	0.59
44	B_2u	1419	1354	3.90
45	B_2u	1223	1166	3.83
46	B_2u	1208	1152	1.74
47	B_2u	1052	1003	4.50
48	B_2u	838	799	0.03
49	B_2u	626	597	7.67
50	B_3g	3229	3080	0.00
51	B_3g	3208	3059	0.00
52	B_3g	1712	1633	0.00
53	B_3g	1660	1583	0.00
54	B_3g	1448	1381	0.00
55	B_3g	1332	1270	0.00
56	B_3g	1247	1189	0.00
57	B_3g	1149	1095	0.00
58	B_3g	945	901	0.00
59	B_3g	538	513	0.00
60	B_3g	394	375	0.00
61	B_3u	1005	958	11.50
62	B_3u	925	882	75.91
63	B_3u	761	725	88.92
64	B_3u	488	466	21.55
65	B_3u	392	374	0.08
66	B_3u	94	89	1.25

Unscaled Zero Point Vibrational Energy (zpe) 43349.4 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 41342.3 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 B1B95/6-31G

A	B	C
0.07178	0.01510	0.01247

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

Geometric Data calculated at B1B95/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.475	1.405
C2	3.655	0.712
C3	3.655	-0.712
C4	2.475	-1.405
C5	-2.475	-1.405
C6	-3.655	-0.712
C7	-3.655	0.712
C8	-2.475	1.405
C9	0.000	1.401
C10	0.000	-1.401
C11	1.222	0.721
C12	1.222	-0.721
C13	-1.222	-0.721
C14	-1.222	0.721
H15	2.470	2.490
H16	4.600	1.243
H17	4.600	-1.243
H18	2.470	-2.490
H19	-2.470	-2.490
H20	-4.600	-1.243
H21	-4.600	1.243
H22	-2.470	2.490
H23	0.000	2.487
H24	0.000	-2.487

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		1.3688	2.4239	2.8099	5.6912	6.4850	6.1687	4.9492	2.4746	3.7415	1.4276	2.4675	4.2639	3.7590	1.0850	2.1313	3.3955	3.8948	6.2945	7.5537	7.0761	5.0624	2.7009	4.6123
C2	1.3688		1.4241	2.4239	6.4850	7.4476	7.3102	6.1687	3.7195	4.2221	2.4335	2.8239	5.0829	4.8768	2.1365	1.0838	2.1716	3.4142	6.9117	8.4832	8.2719	6.3781	4.0634	4.8575
C3	2.4239	1.4241		1.3688	6.1687	7.3102	7.4476	6.4850	4.2221	3.7195	2.8239	2.4335	4.8768	5.0829	3.4142	2.1716	1.0838	2.1365	6.3781	8.2719	8.4832	6.9117	4.8575	4.0634
C4	2.8099	2.4239	1.3688		4.9492	6.1687	6.4850	5.6912	3.7415	2.4746	2.4675	1.4276	3.7590	4.2639	3.8948	3.3955	2.1313	1.0850	5.0624	7.0761	7.5537	6.2945	4.6123	2.7009
C5	5.6912	6.4850	6.1687	4.9492		1.3688	2.4239	2.8099	3.7415	2.4746	4.2639	3.7590	1.4276	2.4675	6.2945	7.5537	7.0761	5.0624	1.0850	2.1313	3.3955	3.8948	4.6123	2.7009
C6	6.4850	7.4476	7.3102	6.1687	1.3688		1.4241	2.4239	4.2221	3.7195	5.0829	4.8768	2.4335	2.8239	6.9117	8.4832	8.2719	6.3781	2.1365	1.0838	2.1716	3.4142	4.8575	4.0634
C7	6.1687	7.3102	7.4476	6.4850	2.4239	1.4241		1.3688	3.7195	4.2221	4.8768	5.0829	2.8239	2.4335	6.3781	8.2719	8.4832	6.9117	3.4142	2.1716	1.0838	2.1365	4.0634	4.8575
C8	4.9492	6.1687	6.4850	5.6912	2.8099	2.4239	1.3688		2.4746	3.7415	3.7590	4.2639	2.4675	1.4276	5.0624	7.0761	7.5537	6.2945	3.8948	3.3955	2.1313	1.0850	2.7009	4.6123
C9	2.4746	3.7195	4.2221	3.7415	3.7415	4.2221	3.7195	2.4746		2.8026	1.3984	2.4486	2.4486	1.3984	2.6995	4.6024	5.3058	4.6091	4.6091	5.3058	4.6024	2.6995	1.0860	3.8886
C10	3.7415	4.2221	3.7195	2.4746	2.4746	3.7195	4.2221	3.7415	2.8026		2.4486	1.3984	1.3984	2.4486	4.6091	5.3058	4.6024	2.6995	2.6995	4.6024	5.3058	4.6091	3.8886	1.0860
C11	1.4276	2.4335	2.8239	2.4675	4.2639	5.0829	4.8768	3.7590	1.3984	2.4486		1.4415	2.8369	2.4433	2.1654	3.4182	3.9075	3.4449	4.8927	6.1438	5.8448	4.0939	2.1478	3.4328
C12	2.4675	2.8239	2.4335	1.4276	3.7590	4.8768	5.0829	4.2639	2.4486	1.3984	1.4415		2.4433	2.8369	3.4449	3.9075	3.4182	2.1654	4.0939	5.8448	6.1438	4.8927	3.4328	2.1478
C13	4.2639	5.0829	4.8768	3.7590	1.4276	2.4335	2.8239	2.4675	2.4486	1.3984	2.8369	2.4433		1.4415	4.8927	6.1438	5.8448	4.0939	2.1654	3.4182	3.9075	3.4449	3.4328	2.1478
C14	3.7590	4.8768	5.0829	4.2639	2.4675	2.8239	2.4335	1.4276	1.3984	2.4486	2.4433	2.8369	1.4415		4.0939	5.8448	6.1438	4.8927	3.4449	3.9075	3.4182	2.1654	2.1478	3.4328
H15	1.0850	2.1365	3.4142	3.8948	6.2945	6.9117	6.3781	5.0624	2.6995	4.6091	2.1654	3.4449	4.8927	4.0939		2.4675	4.2979	4.9798	7.0147	7.9951	7.1790	4.9404	2.4702	5.5565
H16	2.1313	1.0838	2.1716	3.3955	7.5537	8.4832	8.2719	7.0761	4.6024	5.3058	3.4182	3.9075	6.1438	5.8448	2.4675		2.4867	4.2979	7.9951	9.5296	9.1994	7.1790	4.7649	5.9224
H17	3.3955	2.1716	1.0838	2.1313	7.0761	8.2719	8.4832	7.5537	5.3058	4.6024	3.9075	3.4182	5.8448	6.1438	4.2979	2.4867		2.4675	7.1790	9.1994	9.5296	7.9951	5.9224	4.7649
H18	3.8948	3.4142	2.1365	1.0850	5.0624	6.3781	6.9117	6.2945	4.6091	2.6995	3.4449	2.1654	4.0939	4.8927	4.9798	4.2979	2.4675		4.9404	7.1790	7.9951	7.0147	5.5565	2.4702
H19	6.2945	6.9117	6.3781	5.0624	1.0850	2.1365	3.4142	3.8948	4.6091	2.6995	4.8927	4.0939	2.1654	3.4449	7.0147	7.9951	7.1790	4.9404		2.4675	4.2979	4.9798	5.5565	2.4702
H20	7.5537	8.4832	8.2719	7.0761	2.1313	1.0838	2.1716	3.3955	5.3058	4.6024	6.1438	5.8448	3.4182	3.9075	7.9951	9.5296	9.1994	7.1790	2.4675		2.4867	4.2979	5.9224	4.7649
H21	7.0761	8.2719	8.4832	7.5537	3.3955	2.1716	1.0838	2.1313	4.6024	5.3058	5.8448	6.1438	3.9075	3.4182	7.1790	9.1994	9.5296	7.9951	4.2979	2.4867		2.4675	4.7649	5.9224
H22	5.0624	6.3781	6.9117	6.2945	3.8948	3.4142	2.1365	1.0850	2.6995	4.6091	4.0939	4.8927	3.4449	2.1654	4.9404	7.1790	7.9951	7.0147	4.9798	4.2979	2.4675		2.4702	5.5565
H23	2.7009	4.0634	4.8575	4.6123	4.6123	4.8575	4.0634	2.7009	1.0860	3.8886	2.1478	3.4328	3.4328	2.1478	2.4702	4.7649	5.9224	5.5565	5.5565	5.9224	4.7649	2.4702		4.9746
H24	4.6123	4.8575	4.0634	2.7009	2.7009	4.0634	4.8575	4.6123	3.8886	1.0860	3.4328	2.1478	2.1478	3.4328	5.5565	5.9224	4.7649	2.4702	2.4702	4.7649	5.9224	5.5565	4.9746

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.410	C1	C2	H16	120.234
C1	C11	C9	122.243	C1	C11	C12	118.637
C2	C1	C11	120.953	C2	C1	H15	120.641
C2	C3	C4	120.410	C2	C3	H17	119.356
C3	C2	H16	119.356	C3	C4	C12	120.953
C3	C4	H18	120.641	C4	C3	H17	120.234
C4	C12	C10	122.243	C4	C12	C11	118.637
C5	C6	C7	120.410	C5	C6	H20	120.234
C5	C13	C10	122.243	C5	C13	C14	118.637
C6	C5	C13	120.953	C6	C5	H19	120.641
C6	C7	C8	120.410	C6	C7	H21	119.356
C7	C6	H20	119.356	C7	C8	C14	120.953
C7	C8	H22	120.641	C8	C7	H21	120.234
C8	C14	C9	122.243	C8	C14	C13	118.637
C9	C11	C12	119.120	C9	C14	C13	119.120
C10	C12	C11	119.120	C10	C13	C14	119.120
C11	C1	H15	118.406	C11	C9	C14	121.759
C11	C9	H23	119.120	C12	C4	H18	118.406
C12	C10	C13	121.759	C12	C10	H24	119.120
C13	C5	H19	118.406	C13	C10	H24	119.120
C14	C8	H22	118.406	C14	C9	H23	119.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	-0.164
3	C	-0.164
4	C	-0.150
5	C	-0.150
6	C	-0.164
7	C	-0.164
8	C	-0.150
9	C	-0.203
10	C	-0.203
11	C	0.029
12	C	0.029
13	C	0.029
14	C	0.029
15	H	0.156
16	H	0.153
17	H	0.153
18	H	0.156
19	H	0.156
20	H	0.153
21	H	0.153
22	H	0.156
23	H	0.157
24	H	0.157

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	-86.715	0.000	0.000
y	0.000	-69.028	0.000
z	0.000	0.000	-69.812

Traceless
	x	y	z
x	-17.295	0.000	0.000
y	0.000	9.235	0.000
z	0.000	0.000	8.060

Polar
3z²-r²	16.119
x²-y²	-17.687
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	5.981	0.000	0.000
y	0.000	38.692	0.000
z	0.000	0.000	21.913

<r²> (average value of r²) Å²

<r²>	798.343
(<r²>)^1/2	28.255

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)