CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2H	¹A_g

Energy calculated at G3

	hartrees
Energy at 0K	-539.115855
Energy at 298.15K	-539.127910
HF Energy	-535.998770
Nuclear repulsion energy	770.266416

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3387	3191	0.00
2	A_g	3361	3167	0.00
3	A_g	3351	3158	0.00
4	A_g	1766	1664	0.00
5	A_g	1645	1550	0.00
6	A_g	1566	1475	0.00
7	A_g	1372	1293	0.00
8	A_g	1291	1216	0.00
9	A_g	1087	1025	0.00
10	A_g	823	775	0.00
11	A_g	684	644	0.00
12	A_g	422	397	0.00
13	A_u	1121	1056	0.00
14	A_u	958	902	0.00
15	A_u	823	775	0.00
16	A_u	545	513	0.00
17	A_u	134	127	0.00
18	B_1g	1095	1032	0.00
19	B_1g	854	805	0.00
20	B_1g	532	501	0.00
21	B_1g	254	239	0.00
22	B_1u	3374	3179	94.72
23	B_1u	3355	3161	13.16
24	B_1u	3349	3156	3.39
25	B_1u	1846	1739	11.88
26	B_1u	1613	1520	0.43
27	B_1u	1454	1370	3.08
28	B_1u	1391	1310	5.89
29	B_1u	1276	1202	5.32
30	B_1u	988	931	4.71
31	B_1u	700	659	3.44
32	B_1u	250	236	1.79
33	B_2g	1122	1057	0.00
34	B_2g	1023	964	0.00
35	B_2g	939	884	0.00
36	B_2g	851	802	0.00
37	B_2g	635	598	0.00
38	B_2g	292	275	0.00
39	B_2u	3386	3190	94.55
40	B_2u	3358	3164	0.71
41	B_2u	1733	1633	8.48
42	B_2u	1614	1521	1.83
43	B_2u	1546	1457	0.02
44	B_2u	1418	1336	5.63
45	B_2u	1288	1213	0.46
46	B_2u	1156	1089	2.43
47	B_2u	1064	1003	1.69
48	B_2u	859	810	0.20
49	B_2u	652	614	10.25
50	B_3g	3373	3178	0.00
51	B_3g	3352	3158	0.00
52	B_3g	1852	1745	0.00
53	B_3g	1786	1683	0.00
54	B_3g	1539	1450	0.00
55	B_3g	1410	1328	0.00
56	B_3g	1310	1234	0.00
57	B_3g	1212	1142	0.00
58	B_3g	995	937	0.00
59	B_3g	571	538	0.00
60	B_3g	424	399	0.00
61	B_3u	1100	1036	6.12
62	B_3u	1009	951	71.66
63	B_3u	824	777	89.43
64	B_3u	526	496	21.02
65	B_3u	422	397	0.30
66	B_3u	99	94	1.10

Unscaled Zero Point Vibrational Energy (zpe) 45701.6 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 43060.0 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 MP2=FULL/6-31G*

A	B	C
0.07166	0.01511	0.01248

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.471	1.406
C2	3.654	0.710
C3	3.654	-0.710
C4	2.471	-1.406
C5	-2.471	-1.406
C6	-3.654	-0.710
C7	-3.654	0.710
C8	-2.471	1.406
C9	0.000	1.404
C10	0.000	-1.404
C11	1.222	0.721
C12	1.222	-0.721
C13	-1.222	-0.721
C14	-1.222	0.721
H15	2.470	2.495
H16	4.600	1.247
H17	4.600	-1.247
H18	2.470	-2.495
H19	-2.470	-2.495
H20	-4.600	-1.247
H21	-4.600	1.247
H22	-2.470	2.495
H23	0.000	2.495
H24	0.000	-2.495

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	2.4247	2.8119	5.6854	6.4802	6.1643	4.9414	2.4707	3.7416	1.4247	2.4663	4.2609	3.7554	1.0889	2.1351	3.4017	3.9007	6.2951	7.5519	7.0723	5.0595	2.6999	4.6172
C2	1.3728		1.4207	2.4247	6.4802	7.4453	7.3085	6.1643	3.7195	4.2218	2.4327	2.8223	5.0815	4.8759	2.1415	1.0873	2.1738	3.4168	6.9125	8.4830	8.2715	6.3792	4.0666	4.8606
C3	2.4247	1.4207		1.3728	6.1643	7.3085	7.4453	6.4802	4.2218	3.7195	2.8223	2.4327	4.8759	5.0815	3.4168	2.1738	1.0873	2.1415	6.3792	8.2715	8.4830	6.9125	4.8606	4.0666
C4	2.8119	2.4247	1.3728		4.9414	6.1643	6.4802	5.6854	3.7416	2.4707	2.4663	1.4247	3.7554	4.2609	3.9007	3.4017	2.1351	1.0889	5.0595	7.0723	7.5519	6.2951	4.6172	2.6999
C5	5.6854	6.4802	6.1643	4.9414		1.3728	2.4247	2.8119	3.7416	2.4707	4.2609	3.7554	1.4247	2.4663	6.2951	7.5519	7.0723	5.0595	1.0889	2.1351	3.4017	3.9007	4.6172	2.6999
C6	6.4802	7.4453	7.3085	6.1643	1.3728		1.4207	2.4247	4.2218	3.7195	5.0815	4.8759	2.4327	2.8223	6.9125	8.4830	8.2715	6.3792	2.1415	1.0873	2.1738	3.4168	4.8606	4.0666
C7	6.1643	7.3085	7.4453	6.4802	2.4247	1.4207		1.3728	3.7195	4.2218	4.8759	5.0815	2.8223	2.4327	6.3792	8.2715	8.4830	6.9125	3.4168	2.1738	1.0873	2.1415	4.0666	4.8606
C8	4.9414	6.1643	6.4802	5.6854	2.8119	2.4247	1.3728		2.4707	3.7416	3.7554	4.2609	2.4663	1.4247	5.0595	7.0723	7.5519	6.2951	3.9007	3.4017	2.1351	1.0889	2.6999	4.6172
C9	2.4707	3.7195	4.2218	3.7416	3.7416	4.2218	3.7195	2.4707		2.8079	1.3997	2.4508	2.4508	1.3997	2.7004	4.6025	5.3091	4.6155	4.6155	5.3091	4.6025	2.7004	1.0907	3.8986
C10	3.7416	4.2218	3.7195	2.4707	2.4707	3.7195	4.2218	3.7416	2.8079		2.4508	1.3997	1.3997	2.4508	4.6155	5.3091	4.6025	2.7004	2.7004	4.6025	5.3091	4.6155	3.8986	1.0907
C11	1.4247	2.4327	2.8223	2.4663	4.2609	5.0815	4.8759	3.7554	1.3997	2.4508		1.4413	2.8367	2.4432	2.1695	3.4190	3.9095	3.4494	4.8958	6.1450	5.8452	4.0961	2.1539	3.4395
C12	2.4663	2.8223	2.4327	1.4247	3.7554	4.8759	5.0815	4.2609	2.4508	1.3997	1.4413		2.4432	2.8367	3.4494	3.9095	3.4190	2.1695	4.0961	5.8452	6.1450	4.8958	3.4395	2.1539
C13	4.2609	5.0815	4.8759	3.7554	1.4247	2.4327	2.8223	2.4663	2.4508	1.3997	2.8367	2.4432		1.4413	4.8958	6.1450	5.8452	4.0961	2.1695	3.4190	3.9095	3.4494	3.4395	2.1539
C14	3.7554	4.8759	5.0815	4.2609	2.4663	2.8223	2.4327	1.4247	1.3997	2.4508	2.4432	2.8367	1.4413		4.0961	5.8452	6.1450	4.8958	3.4494	3.9095	3.4190	2.1695	2.1539	3.4395
H15	1.0889	2.1415	3.4168	3.9007	6.2951	6.9125	6.3792	5.0595	2.7004	4.6155	2.1695	3.4494	4.8958	4.0961		2.4682	4.3054	4.9896	7.0218	7.9993	7.1794	4.9405	2.4703	5.5675
H16	2.1351	1.0873	2.1738	3.4017	7.5519	8.4830	8.2715	7.0723	4.6025	5.3091	3.4190	3.9095	6.1450	5.8452	2.4682		2.4942	4.3054	7.9993	9.5318	9.1997	7.1794	4.7660	5.9295
H17	3.4017	2.1738	1.0873	2.1351	7.0723	8.2715	8.4830	7.5519	5.3091	4.6025	3.9095	3.4190	5.8452	6.1450	4.3054	2.4942		2.4682	7.1794	9.1997	9.5318	7.9993	5.9295	4.7660
H18	3.9007	3.4168	2.1415	1.0889	5.0595	6.3792	6.9125	6.2951	4.6155	2.7004	3.4494	2.1695	4.0961	4.8958	4.9896	4.3054	2.4682		4.9405	7.1794	7.9993	7.0218	5.5675	2.4703
H19	6.2951	6.9125	6.3792	5.0595	1.0889	2.1415	3.4168	3.9007	4.6155	2.7004	4.8958	4.0961	2.1695	3.4494	7.0218	7.9993	7.1794	4.9405		2.4682	4.3054	4.9896	5.5675	2.4703
H20	7.5519	8.4830	8.2715	7.0723	2.1351	1.0873	2.1738	3.4017	5.3091	4.6025	6.1450	5.8452	3.4190	3.9095	7.9993	9.5318	9.1997	7.1794	2.4682		2.4942	4.3054	5.9295	4.7660
H21	7.0723	8.2715	8.4830	7.5519	3.4017	2.1738	1.0873	2.1351	4.6025	5.3091	5.8452	6.1450	3.9095	3.4190	7.1794	9.1997	9.5318	7.9993	4.3054	2.4942		2.4682	4.7660	5.9295
H22	5.0595	6.3792	6.9125	6.2951	3.9007	3.4168	2.1415	1.0889	2.7004	4.6155	4.0961	4.8958	3.4494	2.1695	4.9405	7.1794	7.9993	7.0218	4.9896	4.3054	2.4682		2.4703	5.5675
H23	2.6999	4.0666	4.8606	4.6172	4.6172	4.8606	4.0666	2.6999	1.0907	3.8986	2.1539	3.4395	3.4395	2.1539	2.4703	4.7660	5.9295	5.5675	5.5675	5.9295	4.7660	2.4703		4.9893
H24	4.6172	4.8606	4.0666	2.6999	2.6999	4.0666	4.8606	4.6172	3.8986	1.0907	3.4395	2.1539	2.1539	3.4395	5.5675	5.9295	4.7660	2.4703	2.4703	4.7660	5.9295	5.5675	4.9893

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.485	C1	C2	H16	120.335
C1	C11	C9	122.150	C1	C11	C12	118.610
C2	C1	C11	120.905	C2	C1	H15	120.586
C2	C3	C4	120.485	C2	C3	H17	119.180
C3	C2	H16	119.180	C3	C4	C12	120.905
C3	C4	H18	120.586	C4	C3	H17	120.335
C4	C12	C10	122.150	C4	C12	C11	118.610
C5	C6	C7	120.485	C5	C6	H20	120.335
C5	C13	C10	122.150	C5	C13	C14	118.610
C6	C5	C13	120.905	C6	C5	H19	120.586
C6	C7	C8	120.485	C6	C7	H21	119.180
C7	C6	H20	119.180	C7	C8	C14	120.905
C7	C8	H22	120.586	C8	C7	H21	120.335
C8	C14	C9	122.150	C8	C14	C13	118.610
C9	C11	C12	119.240	C9	C14	C13	119.240
C10	C12	C11	119.240	C10	C13	C14	119.240
C11	C1	H15	118.509	C11	C9	C14	121.520
C11	C9	H23	119.240	C12	C4	H18	118.509
C12	C10	C13	121.520	C12	C10	H24	119.240
C13	C5	H19	118.509	C13	C10	H24	119.240
C14	C8	H22	118.509	C14	C9	H23	119.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: G3

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: G3

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)