CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-539.324341
Energy at 298.15K	-539.334541
HF Energy	-539.324341
Nuclear repulsion energy	766.394176

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3081	0.00
2	A_g	3194	3056	0.00
3	A_g	3186	3048	0.00
4	A_g	1623	1552	0.00
5	A_g	1539	1473	0.00
6	A_g	1463	1400	0.00
7	A_g	1311	1254	0.00
8	A_g	1198	1146	0.00
9	A_g	1047	1001	0.00
10	A_g	771	737	0.00
11	A_g	637	610	0.00
12	A_g	399	382	0.00
13	A_u	991	948	0.00
14	A_u	870	832	0.00
15	A_u	757	724	0.00
16	A_u	504	483	0.00
17	A_u	123	118	0.00
18	B_1g	960	918	0.00
19	B_1g	774	740	0.00
20	B_1g	486	465	0.00
21	B_1g	237	227	0.00
22	B_1u	3208	3069	63.74
23	B_1u	3189	3051	12.52
24	B_1u	3184	3046	13.84
25	B_1u	1698	1625	6.77
26	B_1u	1504	1439	1.56
27	B_1u	1350	1292	5.71
28	B_1u	1297	1240	7.67
29	B_1u	1181	1130	6.18
30	B_1u	914	875	1.62
31	B_1u	661	632	0.69
32	B_1u	234	224	1.32
33	B_2g	992	949	0.00
34	B_2g	917	877	0.00
35	B_2g	849	812	0.00
36	B_2g	780	746	0.00
37	B_2g	590	565	0.00
38	B_2g	272	260	0.00
39	B_2u	3220	3081	68.58
40	B_2u	3193	3055	0.01
41	B_2u	1607	1538	5.11
42	B_2u	1500	1435	2.26
43	B_2u	1450	1387	1.06
44	B_2u	1407	1346	4.07
45	B_2u	1203	1151	2.46
46	B_2u	1178	1127	1.44
47	B_2u	1043	998	5.02
48	B_2u	831	795	0.01
49	B_2u	615	588	8.39
50	B_3g	3208	3069	0.00
51	B_3g	3189	3051	0.00
52	B_3g	1698	1624	0.00
53	B_3g	1649	1577	0.00
54	B_3g	1425	1363	0.00
55	B_3g	1305	1249	0.00
56	B_3g	1221	1168	0.00
57	B_3g	1138	1089	0.00
58	B_3g	925	885	0.00
59	B_3g	531	508	0.00
60	B_3g	391	374	0.00
61	B_3u	965	923	7.60
62	B_3u	893	854	63.92
63	B_3u	742	710	70.00
64	B_3u	482	461	16.18
65	B_3u	386	370	0.08
66	B_3u	93	89	1.06

Unscaled Zero Point Vibrational Energy (zpe) 42797.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 40944.0 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 B3PW91/6-31G*

A	B	C
0.07175	0.01510	0.01247

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

Geometric Data calculated at B3PW91/6-31G*

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	2.472	2.493
H16	4.601	1.246
H17	4.601	-1.246
H18	2.472	-2.493
H19	-2.472	-2.493
H20	-4.601	-1.246
H21	-4.601	1.246
H22	-2.472	2.493
H23	0.000	2.490
H24	0.000	-2.490

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		1.3684	2.4234	2.8099	5.6915	6.4846	6.1685	4.9495	2.4748	3.7416	1.4274	2.4676	4.2643	3.7594	1.0879	2.1325	3.3985	3.8977	6.2982	7.5563	7.0778	5.0654	2.7022	4.6147
C2	1.3684		1.4237	2.4234	6.4846	7.4467	7.3093	6.1685	3.7191	4.2216	2.4328	2.8233	5.0827	4.8765	2.1376	1.0870	2.1747	3.4158	6.9145	8.4849	8.2732	6.3807	4.0643	4.8589
C3	2.4234	1.4237		1.3684	6.1685	7.3093	7.4467	6.4846	4.2216	3.7191	2.8233	2.4328	4.8765	5.0827	3.4158	2.1747	1.0870	2.1376	6.3807	8.2732	8.4849	6.9145	4.8589	4.0643
C4	2.8099	2.4234	1.3684		4.9495	6.1685	6.4846	5.6915	3.7416	2.4748	2.4676	1.4274	3.7594	4.2643	3.8977	3.3985	2.1325	1.0879	5.0654	7.0778	7.5563	6.2982	4.6147	2.7022
C5	5.6915	6.4846	6.1685	4.9495		1.3684	2.4234	2.8099	3.7416	2.4748	4.2643	3.7594	1.4274	2.4676	6.2982	7.5563	7.0778	5.0654	1.0879	2.1325	3.3985	3.8977	4.6147	2.7022
C6	6.4846	7.4467	7.3093	6.1685	1.3684		1.4237	2.4234	4.2216	3.7191	5.0827	4.8765	2.4328	2.8233	6.9145	8.4849	8.2732	6.3807	2.1376	1.0870	2.1747	3.4158	4.8589	4.0643
C7	6.1685	7.3093	7.4467	6.4846	2.4234	1.4237		1.3684	3.7191	4.2216	4.8765	5.0827	2.8233	2.4328	6.3807	8.2732	8.4849	6.9145	3.4158	2.1747	1.0870	2.1376	4.0643	4.8589
C8	4.9495	6.1685	6.4846	5.6915	2.8099	2.4234	1.3684		2.4748	3.7416	3.7594	4.2643	2.4676	1.4274	5.0654	7.0778	7.5563	6.2982	3.8977	3.3985	2.1325	1.0879	2.7022	4.6147
C9	2.4748	3.7191	4.2216	3.7416	3.7416	4.2216	3.7191	2.4748		2.8028	1.3986	2.4489	2.4489	1.3986	2.7026	4.6039	5.3085	4.6128	4.6128	5.3085	4.6039	2.7026	1.0887	3.8915
C10	3.7416	4.2216	3.7191	2.4748	2.4748	3.7191	4.2216	3.7416	2.8028		2.4489	1.3986	1.3986	2.4489	4.6128	5.3085	4.6039	2.7026	2.7026	4.6039	5.3085	4.6128	3.8915	1.0887
C11	1.4274	2.4328	2.8233	2.4676	4.2643	5.0827	4.8765	3.7594	1.3986	2.4489		1.4419	2.8374	2.4438	2.1687	3.4200	3.9102	3.4485	4.8965	6.1464	5.8468	4.0973	2.1501	3.4357
C12	2.4676	2.8233	2.4328	1.4274	3.7594	4.8765	5.0827	4.2643	2.4489	1.3986	1.4419		2.4438	2.8374	3.4485	3.9102	3.4200	2.1687	4.0973	5.8468	6.1464	4.8965	3.4357	2.1501
C13	4.2643	5.0827	4.8765	3.7594	1.4274	2.4328	2.8233	2.4676	2.4489	1.3986	2.8374	2.4438		1.4419	4.8965	6.1464	5.8468	4.0973	2.1687	3.4200	3.9102	3.4485	3.4357	2.1501
C14	3.7594	4.8765	5.0827	4.2643	2.4676	2.8233	2.4328	1.4274	1.3986	2.4489	2.4438	2.8374	1.4419		4.0973	5.8468	6.1464	4.8965	3.4485	3.9102	3.4200	2.1687	2.1501	3.4357
H15	1.0879	2.1376	3.4158	3.8977	6.2982	6.9145	6.3807	5.0654	2.7026	4.6128	2.1687	3.4485	4.8965	4.0973		2.4671	4.3024	4.9856	7.0220	8.0010	7.1828	4.9449	2.4724	5.5626
H16	2.1325	1.0870	2.1747	3.3985	7.5563	8.4849	8.2732	7.0778	4.6039	5.3085	3.4200	3.9102	6.1464	5.8468	2.4671		2.4920	4.3024	8.0010	9.5340	9.2026	7.1828	4.7665	5.9271
H17	3.3985	2.1747	1.0870	2.1325	7.0778	8.2732	8.4849	7.5563	5.3085	4.6039	3.9102	3.4200	5.8468	6.1464	4.3024	2.4920		2.4671	7.1828	9.2026	9.5340	8.0010	5.9271	4.7665
H18	3.8977	3.4158	2.1376	1.0879	5.0654	6.3807	6.9145	6.2982	4.6128	2.7026	3.4485	2.1687	4.0973	4.8965	4.9856	4.3024	2.4671		4.9449	7.1828	8.0010	7.0220	5.5626	2.4724
H19	6.2982	6.9145	6.3807	5.0654	1.0879	2.1376	3.4158	3.8977	4.6128	2.7026	4.8965	4.0973	2.1687	3.4485	7.0220	8.0010	7.1828	4.9449		2.4671	4.3024	4.9856	5.5626	2.4724
H20	7.5563	8.4849	8.2732	7.0778	2.1325	1.0870	2.1747	3.3985	5.3085	4.6039	6.1464	5.8468	3.4200	3.9102	8.0010	9.5340	9.2026	7.1828	2.4671		2.4920	4.3024	5.9271	4.7665
H21	7.0778	8.2732	8.4849	7.5563	3.3985	2.1747	1.0870	2.1325	4.6039	5.3085	5.8468	6.1464	3.9102	3.4200	7.1828	9.2026	9.5340	8.0010	4.3024	2.4920		2.4671	4.7665	5.9271
H22	5.0654	6.3807	6.9145	6.2982	3.8977	3.4158	2.1376	1.0879	2.7026	4.6128	4.0973	4.8965	3.4485	2.1687	4.9449	7.1828	8.0010	7.0220	4.9856	4.3024	2.4671		2.4724	5.5626
H23	2.7022	4.0643	4.8589	4.6147	4.6147	4.8589	4.0643	2.7022	1.0887	3.8915	2.1501	3.4357	3.4357	2.1501	2.4724	4.7665	5.9271	5.5626	5.5626	5.9271	4.7665	2.4724		4.9803
H24	4.6147	4.8589	4.0643	2.7022	2.7022	4.0643	4.8589	4.6147	3.8915	1.0887	3.4357	2.1501	2.1501	3.4357	5.5626	5.9271	4.7665	2.4724	2.4724	4.7665	5.9271	5.5626	4.9803

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.431	C1	C2	H16	120.134
C1	C11	C9	122.256	C1	C11	C12	118.632
C2	C1	C11	120.937	C2	C1	H15	120.553
C2	C3	C4	120.431	C2	C3	H17	119.435
C3	C2	H16	119.435	C3	C4	C12	120.937
C3	C4	H18	120.553	C4	C3	H17	120.134
C4	C12	C10	122.256	C4	C12	C11	118.632
C5	C6	C7	120.431	C5	C6	H20	120.134
C5	C13	C10	122.256	C5	C13	C14	118.632
C6	C5	C13	120.937	C6	C5	H19	120.553
C6	C7	C8	120.431	C6	C7	H21	119.435
C7	C6	H20	119.435	C7	C8	C14	120.937
C7	C8	H22	120.553	C8	C7	H21	120.134
C8	C14	C9	122.256	C8	C14	C13	118.632
C9	C11	C12	119.113	C9	C14	C13	119.113
C10	C12	C11	119.113	C10	C13	C14	119.113
C11	C1	H15	118.509	C11	C9	C14	121.775
C11	C9	H23	119.113	C12	C4	H18	118.509
C12	C10	C13	121.775	C12	C10	H24	119.113
C13	C5	H19	118.509	C13	C10	H24	119.113
C14	C8	H22	118.509	C14	C9	H23	119.113

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.204
2	C	-0.174
3	C	-0.174
4	C	-0.204
5	C	-0.204
6	C	-0.174
7	C	-0.174
8	C	-0.204
9	C	-0.304
10	C	-0.304
11	C	0.121
12	C	0.121
13	C	0.121
14	C	0.121
15	H	0.164
16	H	0.164
17	H	0.164
18	H	0.164
19	H	0.164
20	H	0.164
21	H	0.164
22	H	0.164
23	H	0.163
24	H	0.163

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	-86.067	0.000	0.000
y	0.000	-68.345	0.000
z	0.000	0.000	-69.288

Traceless
	x	y	z
x	-17.251	0.000	0.000
y	0.000	9.332	0.000
z	0.000	0.000	7.919

Polar
3z²-r²	15.837
x²-y²	-17.722
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	6.616	0.000	0.000
y	0.000	39.689	0.000
z	0.000	0.000	22.227

<r²> (average value of r²) Å²

<r²>	798.128
(<r²>)^1/2	28.251

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)