CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-539.005297
Energy at 298.15K	-539.015271
HF Energy	-539.005297
Nuclear repulsion energy	764.772077

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	3100	0.00
2	A_g	3095	3074	0.00
3	A_g	3086	3065	0.00
4	A_g	1550	1539	0.00
5	A_g	1477	1467	0.00
6	A_g	1403	1394	0.00
7	A_g	1266	1257	0.00
8	A_g	1150	1142	0.00
9	A_g	1013	1006	0.00
10	A_g	747	742	0.00
11	A_g	619	615	0.00
12	A_g	389	387	0.00
13	A_u	954	948	0.00
14	A_u	840	835	0.00
15	A_u	740	735	0.00
16	A_u	489	486	0.00
17	A_u	117	116	0.00
18	B_1g	930	924	0.00
19	B_1g	744	739	0.00
20	B_1g	468	465	0.00
21	B_1g	228	226	0.00
22	B_1u	3109	3087	55.10
23	B_1u	3090	3069	11.81
24	B_1u	3084	3063	15.98
25	B_1u	1623	1612	4.71
26	B_1u	1447	1437	1.82
27	B_1u	1303	1295	6.72
28	B_1u	1253	1245	5.13
29	B_1u	1138	1130	7.11
30	B_1u	893	886	1.21
31	B_1u	645	641	0.36
32	B_1u	227	226	1.20
33	B_2g	955	948	0.00
34	B_2g	887	881	0.00
35	B_2g	818	812	0.00
36	B_2g	764	759	0.00
37	B_2g	578	574	0.00
38	B_2g	261	259	0.00
39	B_2u	3121	3099	52.41
40	B_2u	3094	3073	0.03
41	B_2u	1538	1528	5.72
42	B_2u	1439	1429	1.99
43	B_2u	1388	1379	2.08
44	B_2u	1371	1362	2.95
45	B_2u	1158	1150	3.01
46	B_2u	1138	1130	0.41
47	B_2u	1009	1002	7.62
48	B_2u	806	800	0.09
49	B_2u	599	595	7.77
50	B_3g	3108	3087	0.00
51	B_3g	3090	3069	0.00
52	B_3g	1618	1607	0.00
53	B_3g	1579	1568	0.00
54	B_3g	1371	1361	0.00
55	B_3g	1252	1244	0.00
56	B_3g	1172	1164	0.00
57	B_3g	1098	1091	0.00
58	B_3g	904	898	0.00
59	B_3g	516	513	0.00
60	B_3g	380	377	0.00
61	B_3u	935	929	7.40
62	B_3u	867	861	51.47
63	B_3u	715	710	72.14
64	B_3u	463	460	20.97
65	B_3u	375	372	0.01
66	B_3u	88	88	1.14

Unscaled Zero Point Vibrational Energy (zpe) 41347.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 41062.5 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 PBEPBE/cc-pVTZ

A	B	C
0.07145	0.01503	0.01242

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.479	1.407
C2	3.663	0.712
C3	3.663	-0.712
C4	2.479	-1.407
C5	-2.479	-1.407
C6	-3.663	-0.712
C7	-3.663	0.712
C8	-2.479	1.407
C9	0.000	1.405
C10	0.000	-1.405
C11	1.225	0.724
C12	1.225	-0.724
C13	-1.225	-0.724
C14	-1.225	0.724
H15	2.477	2.499
H16	4.612	1.249
H17	4.612	-1.249
H18	2.477	-2.499
H19	-2.477	-2.499
H20	-4.612	-1.249
H21	-4.612	1.249
H22	-2.477	2.499
H23	0.000	2.498
H24	0.000	-2.498

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		1.3728	2.4274	2.8142	5.7004	6.4965	6.1804	4.9573	2.4787	3.7485	1.4279	2.4723	4.2728	3.7661	1.0919	2.1395	3.4066	3.9061	6.3101	7.5719	7.0927	5.0746	2.7081	4.6253
C2	1.3728		1.4240	2.4274	6.4965	7.4621	7.3250	6.1804	3.7275	4.2303	2.4376	2.8289	5.0940	4.8875	2.1445	1.0908	2.1785	3.4229	6.9286	8.5038	8.2921	6.3944	4.0747	4.8701
C3	2.4274	1.4240		1.3728	6.1804	7.3250	7.4621	6.4965	4.2303	3.7275	2.8289	2.4376	4.8875	5.0940	3.4229	2.1785	1.0908	2.1445	6.3944	8.2921	8.5038	6.9286	4.8701	4.0747
C4	2.8142	2.4274	1.3728		4.9573	6.1804	6.4965	5.7004	3.7485	2.4787	2.4723	1.4279	3.7661	4.2728	3.9061	3.4066	2.1395	1.0919	5.0746	7.0927	7.5719	6.3101	4.6253	2.7081
C5	5.7004	6.4965	6.1804	4.9573		1.3728	2.4274	2.8142	3.7485	2.4787	4.2728	3.7661	1.4279	2.4723	6.3101	7.5719	7.0927	5.0746	1.0919	2.1395	3.4066	3.9061	4.6253	2.7081
C6	6.4965	7.4621	7.3250	6.1804	1.3728		1.4240	2.4274	4.2303	3.7275	5.0940	4.8875	2.4376	2.8289	6.9286	8.5038	8.2921	6.3944	2.1445	1.0908	2.1785	3.4229	4.8701	4.0747
C7	6.1804	7.3250	7.4621	6.4965	2.4274	1.4240		1.3728	3.7275	4.2303	4.8875	5.0940	2.8289	2.4376	6.3944	8.2921	8.5038	6.9286	3.4229	2.1785	1.0908	2.1445	4.0747	4.8701
C8	4.9573	6.1804	6.4965	5.7004	2.8142	2.4274	1.3728		2.4787	3.7485	3.7661	4.2728	2.4723	1.4279	5.0746	7.0927	7.5719	6.3101	3.9061	3.4066	2.1395	1.0919	2.7081	4.6253
C9	2.4787	3.7275	4.2303	3.7485	3.7485	4.2303	3.7275	2.4787		2.8099	1.4017	2.4559	2.4559	1.4017	2.7079	4.6149	5.3211	4.6235	4.6235	5.3211	4.6149	2.7079	1.0930	3.9029
C10	3.7485	4.2303	3.7275	2.4787	2.4787	3.7275	4.2303	3.7485	2.8099		2.4559	1.4017	1.4017	2.4559	4.6235	5.3211	4.6149	2.7079	2.7079	4.6149	5.3211	4.6235	3.9029	1.0930
C11	1.4279	2.4376	2.8289	2.4723	4.2728	5.0940	4.8875	3.7661	1.4017	2.4559		1.4474	2.8455	2.4499	2.1725	3.4277	3.9196	3.4574	4.9083	6.1614	5.8608	4.1057	2.1560	3.4466
C12	2.4723	2.8289	2.4376	1.4279	3.7661	4.8875	5.0940	4.2728	2.4559	1.4017	1.4474		2.4499	2.8455	3.4574	3.9196	3.4277	2.1725	4.1057	5.8608	6.1614	4.9083	3.4466	2.1560
C13	4.2728	5.0940	4.8875	3.7661	1.4279	2.4376	2.8289	2.4723	2.4559	1.4017	2.8455	2.4499		1.4474	4.9083	6.1614	5.8608	4.1057	2.1725	3.4277	3.9196	3.4574	3.4466	2.1560
C14	3.7661	4.8875	5.0940	4.2728	2.4723	2.8289	2.4376	1.4279	1.4017	2.4559	2.4499	2.8455	1.4474		4.1057	5.8608	6.1614	4.9083	3.4574	3.9196	3.4277	2.1725	2.1560	3.4466
H15	1.0919	2.1445	3.4229	3.9061	6.3101	6.9286	6.3944	5.0746	2.7079	4.6235	2.1725	3.4574	4.9083	4.1057		2.4744	4.3132	4.9981	7.0373	8.0189	7.1987	4.9541	2.4771	5.5772
H16	2.1395	1.0908	2.1785	3.4066	7.5719	8.5038	8.2921	7.0927	4.6149	5.3211	3.4277	3.9196	6.1614	5.8608	2.4744		2.4972	4.3132	8.0189	9.5565	9.2245	7.1987	4.7784	5.9422
H17	3.4066	2.1785	1.0908	2.1395	7.0927	8.2921	8.5038	7.5719	5.3211	4.6149	3.9196	3.4277	5.8608	6.1614	4.3132	2.4972		2.4744	7.1987	9.2245	9.5565	8.0189	5.9422	4.7784
H18	3.9061	3.4229	2.1445	1.0919	5.0746	6.3944	6.9286	6.3101	4.6235	2.7079	3.4574	2.1725	4.1057	4.9083	4.9981	4.3132	2.4744		4.9541	7.1987	8.0189	7.0373	5.5772	2.4771
H19	6.3101	6.9286	6.3944	5.0746	1.0919	2.1445	3.4229	3.9061	4.6235	2.7079	4.9083	4.1057	2.1725	3.4574	7.0373	8.0189	7.1987	4.9541		2.4744	4.3132	4.9981	5.5772	2.4771
H20	7.5719	8.5038	8.2921	7.0927	2.1395	1.0908	2.1785	3.4066	5.3211	4.6149	6.1614	5.8608	3.4277	3.9196	8.0189	9.5565	9.2245	7.1987	2.4744		2.4972	4.3132	5.9422	4.7784
H21	7.0927	8.2921	8.5038	7.5719	3.4066	2.1785	1.0908	2.1395	4.6149	5.3211	5.8608	6.1614	3.9196	3.4277	7.1987	9.2245	9.5565	8.0189	4.3132	2.4972		2.4744	4.7784	5.9422
H22	5.0746	6.3944	6.9286	6.3101	3.9061	3.4229	2.1445	1.0919	2.7079	4.6235	4.1057	4.9083	3.4574	2.1725	4.9541	7.1987	8.0189	7.0373	4.9981	4.3132	2.4744		2.4771	5.5772
H23	2.7081	4.0747	4.8701	4.6253	4.6253	4.8701	4.0747	2.7081	1.0930	3.9029	2.1560	3.4466	3.4466	2.1560	2.4771	4.7784	5.9422	5.5772	5.5772	5.9422	4.7784	2.4771		4.9959
H24	4.6253	4.8701	4.0747	2.7081	2.7081	4.0747	4.8701	4.6253	3.9029	1.0930	3.4466	2.1560	2.1560	3.4466	5.5772	5.9422	4.7784	2.4771	2.4771	4.7784	5.9422	5.5772	4.9959

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.420	C1	C2	H16	120.112
C1	C11	C9	122.324	C1	C11	C12	118.596
C2	C1	C11	120.984	C2	C1	H15	120.503
C2	C3	C4	120.420	C2	C3	H17	119.468
C3	C2	H16	119.468	C3	C4	C12	120.984
C3	C4	H18	120.503	C4	C3	H17	120.112
C4	C12	C10	122.324	C4	C12	C11	118.596
C5	C6	C7	120.420	C5	C6	H20	120.112
C5	C13	C10	122.324	C5	C13	C14	118.596
C6	C5	C13	120.984	C6	C5	H19	120.503
C6	C7	C8	120.420	C6	C7	H21	119.468
C7	C6	H20	119.468	C7	C8	C14	120.984
C7	C8	H22	120.503	C8	C7	H21	120.112
C8	C14	C9	122.324	C8	C14	C13	118.596
C9	C11	C12	119.080	C9	C14	C13	119.080
C10	C12	C11	119.080	C10	C13	C14	119.080
C11	C1	H15	118.513	C11	C9	C14	121.840
C11	C9	H23	119.080	C12	C4	H18	118.513
C12	C10	C13	121.840	C12	C10	H24	119.080
C13	C5	H19	118.513	C13	C10	H24	119.080
C14	C8	H22	118.513	C14	C9	H23	119.080

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.115
2	C	-0.116
3	C	-0.116
4	C	-0.115
5	C	-0.115
6	C	-0.116
7	C	-0.116
8	C	-0.115
9	C	-0.162
10	C	-0.162
11	C	0.087
12	C	0.087
13	C	0.087
14	C	0.087
15	H	0.088
16	H	0.098
17	H	0.098
18	H	0.088
19	H	0.088
20	H	0.098
21	H	0.098
22	H	0.088
23	H	0.076
24	H	0.076

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	-87.362	0.000	0.000
y	0.000	-71.114	0.000
z	0.000	0.000	-71.804

Traceless
	x	y	z
x	-15.903	0.000	0.000
y	0.000	8.469	0.000
z	0.000	0.000	7.434

Polar
3z²-r²	14.868
x²-y²	-16.248
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	10.239	0.000	0.000
y	0.000	43.965	0.000
z	0.000	0.000	24.523

<r²> (average value of r²) Å²

<r²>	802.612
(<r²>)^1/2	28.330

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)