CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-539.496783
Energy at 298.15K	-539.507073
HF Energy	-539.496783
Nuclear repulsion energy	769.540101

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3231	3085	0.00
2	A_g	3205	3060	0.00
3	A_g	3197	3053	0.00
4	A_g	1633	1560	0.00
5	A_g	1533	1464	0.00
6	A_g	1463	1397	0.00
7	A_g	1301	1243	0.00
8	A_g	1207	1153	0.00
9	A_g	1039	993	0.00
10	A_g	777	742	0.00
11	A_g	647	618	0.00
12	A_g	402	384	0.00
13	A_u	1008	962	0.00
14	A_u	861	822	0.00
15	A_u	731	698	0.00
16	A_u	499	476	0.00
17	A_u	116	111	0.00
18	B_1g	984	940	0.00
19	B_1g	772	737	0.00
20	B_1g	482	460	0.00
21	B_1g	233	223	0.00
22	B_1u	3218	3074	47.06
23	B_1u	3200	3056	6.99
24	B_1u	3195	3051	12.71
25	B_1u	1709	1633	5.01
26	B_1u	1505	1437	1.31
27	B_1u	1358	1296	5.99
28	B_1u	1298	1240	4.99
29	B_1u	1191	1137	9.12
30	B_1u	927	886	2.04
31	B_1u	667	637	0.82
32	B_1u	236	226	1.45
33	B_2g	1007	962	0.00
34	B_2g	898	857	0.00
35	B_2g	845	807	0.00
36	B_2g	736	703	0.00
37	B_2g	581	555	0.00
38	B_2g	264	252	0.00
39	B_2u	3230	3085	41.99
40	B_2u	3204	3060	0.05
41	B_2u	1611	1538	7.68
42	B_2u	1495	1428	1.46
43	B_2u	1444	1379	1.14
44	B_2u	1369	1307	5.72
45	B_2u	1206	1152	1.14
46	B_2u	1147	1095	3.40
47	B_2u	1033	986	7.54
48	B_2u	832	795	0.02
49	B_2u	623	595	8.38
50	B_3g	3218	3073	0.00
51	B_3g	3200	3056	0.00
52	B_3g	1716	1639	0.00
53	B_3g	1658	1584	0.00
54	B_3g	1426	1362	0.00
55	B_3g	1306	1247	0.00
56	B_3g	1217	1162	0.00
57	B_3g	1142	1091	0.00
58	B_3g	938	896	0.00
59	B_3g	541	517	0.00
60	B_3g	402	383	0.00
61	B_3u	987	942	3.44
62	B_3u	904	863	66.57
63	B_3u	739	706	89.68
64	B_3u	473	452	25.84
65	B_3u	384	367	0.07
66	B_3u	89	85	1.40

Unscaled Zero Point Vibrational Energy (zpe) 42844.4 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 40916.4 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 wB97X-D/TZVP

A	B	C
0.07234	0.01522	0.01257

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.465	1.398
C2	3.635	0.710
C3	3.635	-0.710
C4	2.465	-1.398
C5	-2.465	-1.398
C6	-3.635	-0.710
C7	-3.635	0.710
C8	-2.465	1.398
C9	0.000	1.394
C10	0.000	-1.394
C11	1.215	0.716
C12	1.215	-0.716
C13	-1.215	-0.716
C14	-1.215	0.716
H15	2.465	2.482
H16	4.578	1.242
H17	4.578	-1.242
H18	2.465	-2.482
H19	-2.465	-2.482
H20	-4.578	-1.242
H21	-4.578	1.242
H22	-2.465	2.482
H23	0.000	2.479
H24	0.000	-2.479

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		1.3584	2.4112	2.7969	5.6675	6.4540	6.1388	4.9293	2.4647	3.7247	1.4241	2.4561	4.2436	3.7422	1.0837	2.1191	3.3821	3.8806	6.2742	7.5214	7.0444	5.0479	2.6911	4.5944
C2	1.3584		1.4190	2.4112	6.4540	7.4079	7.2707	6.1388	3.6993	4.2002	2.4206	2.8091	5.0552	4.8501	2.1239	1.0827	2.1673	3.3993	6.8853	8.4420	8.2306	6.3532	4.0431	4.8355
C3	2.4112	1.4190		1.3584	6.1388	7.2707	7.4079	6.4540	4.2002	3.6993	2.8091	2.4206	4.8501	5.0552	3.3993	2.1673	1.0827	2.1239	6.3532	8.2306	8.4420	6.8853	4.8355	4.0431
C4	2.7969	2.4112	1.3584		4.9293	6.1388	6.4540	5.6675	3.7247	2.4647	2.4561	1.4241	3.7422	4.2436	3.8806	3.3821	2.1191	1.0837	5.0479	7.0444	7.5214	6.2742	4.5944	2.6911
C5	5.6675	6.4540	6.1388	4.9293		1.3584	2.4112	2.7969	3.7247	2.4647	4.2436	3.7422	1.4241	2.4561	6.2742	7.5214	7.0444	5.0479	1.0837	2.1191	3.3821	3.8806	4.5944	2.6911
C6	6.4540	7.4079	7.2707	6.1388	1.3584		1.4190	2.4112	4.2002	3.6993	5.0552	4.8501	2.4206	2.8091	6.8853	8.4420	8.2306	6.3532	2.1239	1.0827	2.1673	3.3993	4.8355	4.0431
C7	6.1388	7.2707	7.4079	6.4540	2.4112	1.4190		1.3584	3.6993	4.2002	4.8501	5.0552	2.8091	2.4206	6.3532	8.2306	8.4420	6.8853	3.3993	2.1673	1.0827	2.1239	4.0431	4.8355
C8	4.9293	6.1388	6.4540	5.6675	2.7969	2.4112	1.3584		2.4647	3.7247	3.7422	4.2436	2.4561	1.4241	5.0479	7.0444	7.5214	6.2742	3.8806	3.3821	2.1191	1.0837	2.6911	4.5944
C9	2.4647	3.6993	4.2002	3.7247	3.7247	4.2002	3.6993	2.4647		2.7884	1.3913	2.4347	2.4347	1.3913	2.6949	4.5805	5.2828	4.5940	4.5940	5.2828	4.5805	2.6949	1.0847	3.8731
C10	3.7247	4.2002	3.6993	2.4647	2.4647	3.6993	4.2002	3.7247	2.7884		2.4347	1.3913	1.3913	2.4347	4.5940	5.2828	4.5805	2.6949	2.6949	4.5805	5.2828	4.5940	3.8731	1.0847
C11	1.4241	2.4206	2.8091	2.4561	4.2436	5.0552	4.8501	3.7422	1.3913	2.4347		1.4317	2.8200	2.4295	2.1643	3.4041	3.8916	3.4339	4.8756	6.1147	5.8166	4.0822	2.1410	3.4179
C12	2.4561	2.8091	2.4206	1.4241	3.7422	4.8501	5.0552	4.2436	2.4347	1.3913	1.4317		2.4295	2.8200	3.4339	3.8916	3.4041	2.1643	4.0822	5.8166	6.1147	4.8756	3.4179	2.1410
C13	4.2436	5.0552	4.8501	3.7422	1.4241	2.4206	2.8091	2.4561	2.4347	1.3913	2.8200	2.4295		1.4317	4.8756	6.1147	5.8166	4.0822	2.1643	3.4041	3.8916	3.4339	3.4179	2.1410
C14	3.7422	4.8501	5.0552	4.2436	2.4561	2.8091	2.4206	1.4241	1.3913	2.4347	2.4295	2.8200	1.4317		4.0822	5.8166	6.1147	4.8756	3.4339	3.8916	3.4041	2.1643	2.1410	3.4179
H15	1.0837	2.1239	3.3993	3.8806	6.2742	6.8853	6.3532	5.0479	2.6949	4.5940	2.1643	3.4339	4.8756	4.0822		2.4496	4.2817	4.9643	6.9971	7.9675	7.1518	4.9310	2.4655	5.5399
H16	2.1191	1.0827	2.1673	3.3821	7.5214	8.4420	8.2306	7.0444	4.5805	5.2828	3.4041	3.8916	6.1147	5.8166	2.4496		2.4842	4.2817	7.9675	9.4870	9.1560	7.1518	4.7421	5.8995
H17	3.3821	2.1673	1.0827	2.1191	7.0444	8.2306	8.4420	7.5214	5.2828	4.5805	3.8916	3.4041	5.8166	6.1147	4.2817	2.4842		2.4496	7.1518	9.1560	9.4870	7.9675	5.8995	4.7421
H18	3.8806	3.3993	2.1239	1.0837	5.0479	6.3532	6.8853	6.2742	4.5940	2.6949	3.4339	2.1643	4.0822	4.8756	4.9643	4.2817	2.4496		4.9310	7.1518	7.9675	6.9971	5.5399	2.4655
H19	6.2742	6.8853	6.3532	5.0479	1.0837	2.1239	3.3993	3.8806	4.5940	2.6949	4.8756	4.0822	2.1643	3.4339	6.9971	7.9675	7.1518	4.9310		2.4496	4.2817	4.9643	5.5399	2.4655
H20	7.5214	8.4420	8.2306	7.0444	2.1191	1.0827	2.1673	3.3821	5.2828	4.5805	6.1147	5.8166	3.4041	3.8916	7.9675	9.4870	9.1560	7.1518	2.4496		2.4842	4.2817	5.8995	4.7421
H21	7.0444	8.2306	8.4420	7.5214	3.3821	2.1673	1.0827	2.1191	4.5805	5.2828	5.8166	6.1147	3.8916	3.4041	7.1518	9.1560	9.4870	7.9675	4.2817	2.4842		2.4496	4.7421	5.8995
H22	5.0479	6.3532	6.8853	6.2742	3.8806	3.3993	2.1239	1.0837	2.6949	4.5940	4.0822	4.8756	3.4339	2.1643	4.9310	7.1518	7.9675	6.9971	4.9643	4.2817	2.4496		2.4655	5.5399
H23	2.6911	4.0431	4.8355	4.5944	4.5944	4.8355	4.0431	2.6911	1.0847	3.8731	2.1410	3.4179	3.4179	2.1410	2.4655	4.7421	5.8995	5.5399	5.5399	5.8995	4.7421	2.4655		4.9578
H24	4.5944	4.8355	4.0431	2.6911	2.6911	4.0431	4.8355	4.5944	3.8731	1.0847	3.4179	2.1410	2.1410	3.4179	5.5399	5.8995	4.7421	2.4655	2.4655	4.7421	5.8995	5.5399	4.9578

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.476	C1	C2	H16	120.057
C1	C11	C9	122.180	C1	C11	C12	118.640
C2	C1	C11	120.884	C2	C1	H15	120.432
C2	C3	C4	120.476	C2	C3	H17	119.467
C3	C2	H16	119.467	C3	C4	C12	120.884
C3	C4	H18	120.432	C4	C3	H17	120.057
C4	C12	C10	122.180	C4	C12	C11	118.640
C5	C6	C7	120.476	C5	C6	H20	120.057
C5	C13	C10	122.180	C5	C13	C14	118.640
C6	C5	C13	120.884	C6	C5	H19	120.432
C6	C7	C8	120.476	C6	C7	H21	119.467
C7	C6	H20	119.467	C7	C8	C14	120.884
C7	C8	H22	120.432	C8	C7	H21	120.057
C8	C14	C9	122.180	C8	C14	C13	118.640
C9	C11	C12	119.180	C9	C14	C13	119.180
C10	C12	C11	119.180	C10	C13	C14	119.180
C11	C1	H15	118.684	C11	C9	C14	121.640
C11	C9	H23	119.180	C12	C4	H18	118.684
C12	C10	C13	121.640	C12	C10	H24	119.180
C13	C5	H19	118.684	C13	C10	H24	119.180
C14	C8	H22	118.684	C14	C9	H23	119.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.092
3	C	-0.092
4	C	-0.218
5	C	-0.218
6	C	-0.092
7	C	-0.092
8	C	-0.218
9	C	-0.234
10	C	-0.234
11	C	0.134
12	C	0.134
13	C	0.134
14	C	0.134
15	H	0.114
16	H	0.119
17	H	0.119
18	H	0.114
19	H	0.114
20	H	0.119
21	H	0.119
22	H	0.114
23	H	0.117
24	H	0.117

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	-88.177	0.000	0.000
y	0.000	-70.283	0.000
z	0.000	0.000	-70.593

Traceless
	x	y	z
x	-17.739	0.000	0.000
y	0.000	9.102	0.000
z	0.000	0.000	8.637

Polar
3z²-r²	17.274
x²-y²	-17.894
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	11.269	0.000	0.000
y	0.000	39.956	0.000
z	0.000	0.000	23.288

<r²> (average value of r²) Å²

<r²>	793.221
(<r²>)^1/2	28.164

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)