CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-539.367158
Energy at 298.15K	-539.377497
HF Energy	-539.367158
Nuclear repulsion energy	766.922402

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3243	3089	0.00
2	A_g	3216	3064	0.00
3	A_g	3207	3055	0.00
4	A_g	1642	1564	0.00
5	A_g	1539	1466	0.00
6	A_g	1476	1406	0.00
7	A_g	1306	1244	0.00
8	A_g	1204	1147	0.00
9	A_g	1043	994	0.00
10	A_g	777	740	0.00
11	A_g	643	612	0.00
12	A_g	401	382	0.00
13	A_u	1009	961	0.00
14	A_u	869	828	0.00
15	A_u	756	720	0.00
16	A_u	507	483	0.00
17	A_u	117	112	0.00
18	B_1g	984	938	0.00
19	B_1g	773	737	0.00
20	B_1g	484	461	0.00
21	B_1g	236	224	0.00
22	B_1u	3231	3077	56.64
23	B_1u	3211	3059	7.76
24	B_1u	3205	3053	17.95
25	B_1u	1715	1634	3.98
26	B_1u	1507	1436	0.88
27	B_1u	1357	1292	5.87
28	B_1u	1295	1233	5.32
29	B_1u	1188	1131	9.27
30	B_1u	921	878	2.07
31	B_1u	664	632	0.92
32	B_1u	235	224	1.55
33	B_2g	1010	962	0.00
34	B_2g	919	876	0.00
35	B_2g	845	805	0.00
36	B_2g	777	740	0.00
37	B_2g	593	565	0.00
38	B_2g	269	256	0.00
39	B_2u	3243	3089	55.91
40	B_2u	3216	3063	0.02
41	B_2u	1619	1542	7.86
42	B_2u	1498	1427	0.61
43	B_2u	1457	1388	1.53
44	B_2u	1380	1314	3.95
45	B_2u	1206	1149	1.22
46	B_2u	1153	1098	3.63
47	B_2u	1038	989	8.05
48	B_2u	834	795	0.02
49	B_2u	619	590	8.55
50	B_3g	3230	3077	0.00
51	B_3g	3211	3059	0.00
52	B_3g	1725	1643	0.00
53	B_3g	1662	1583	0.00
54	B_3g	1425	1357	0.00
55	B_3g	1305	1243	0.00
56	B_3g	1215	1158	0.00
57	B_3g	1143	1088	0.00
58	B_3g	932	887	0.00
59	B_3g	537	512	0.00
60	B_3g	399	380	0.00
61	B_3u	990	943	6.37
62	B_3u	907	864	74.79
63	B_3u	739	704	94.32
64	B_3u	477	455	29.33
65	B_3u	386	368	0.12
66	B_3u	90	86	1.55

Unscaled Zero Point Vibrational Energy (zpe) 43002.6 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 40964.2 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/cc-pVDZ

A	B	C
0.07186	0.01511	0.01249

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.474	1.404
C2	3.651	0.712
C3	3.651	-0.712
C4	2.474	-1.404
C5	-2.474	-1.404
C6	-3.651	-0.712
C7	-3.651	0.712
C8	-2.474	1.404
C9	0.000	1.399
C10	0.000	-1.399
C11	1.220	0.718
C12	1.220	-0.718
C13	-1.220	-0.718
C14	-1.220	0.718
H15	2.474	2.490
H16	4.596	1.247
H17	4.596	-1.247
H18	2.474	-2.490
H19	-2.474	-2.490
H20	-4.596	-1.247
H21	-4.596	1.247
H22	-2.474	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		1.3652	2.4215	2.8079	5.6891	6.4802	6.1638	4.9479	2.4740	3.7388	1.4292	2.4651	4.2601	3.7569	1.0864	2.1275	3.3951	3.8943	6.2968	7.5501	7.0713	5.0660	2.7005	4.6106
C2	1.3652		1.4245	2.4215	6.4802	7.4396	7.3019	6.1638	3.7150	4.2176	2.4311	2.8208	5.0766	4.8708	2.1323	1.0853	2.1747	3.4120	6.9119	8.4760	8.2639	6.3780	4.0593	4.8542
C3	2.4215	1.4245		1.3652	6.1638	7.3019	7.4396	6.4802	4.2176	3.7150	2.8208	2.4311	4.8708	5.0766	3.4120	2.1747	1.0853	2.1323	6.3780	8.2639	8.4760	6.9119	4.8542	4.0593
C4	2.8079	2.4215	1.3652		4.9479	6.1638	6.4802	5.6891	3.7388	2.4740	2.4651	1.4292	3.7569	4.2601	3.8943	3.3951	2.1275	1.0864	5.0660	7.0713	7.5501	6.2968	4.6106	2.7005
C5	5.6891	6.4802	6.1638	4.9479		1.3652	2.4215	2.8079	3.7388	2.4740	4.2601	3.7569	1.4292	2.4651	6.2968	7.5501	7.0713	5.0660	1.0864	2.1275	3.3951	3.8943	4.6106	2.7005
C6	6.4802	7.4396	7.3019	6.1638	1.3652		1.4245	2.4215	4.2176	3.7150	5.0766	4.8708	2.4311	2.8208	6.9119	8.4760	8.2639	6.3780	2.1323	1.0853	2.1747	3.4120	4.8542	4.0593
C7	6.1638	7.3019	7.4396	6.4802	2.4215	1.4245		1.3652	3.7150	4.2176	4.8708	5.0766	2.8208	2.4311	6.3780	8.2639	8.4760	6.9119	3.4120	2.1747	1.0853	2.1323	4.0593	4.8542
C8	4.9479	6.1638	6.4802	5.6891	2.8079	2.4215	1.3652		2.4740	3.7388	3.7569	4.2601	2.4651	1.4292	5.0660	7.0713	7.5501	6.2968	3.8943	3.3951	2.1275	1.0864	2.7005	4.6106
C9	2.4740	3.7150	4.2176	3.7388	3.7388	4.2176	3.7150	2.4740		2.7985	1.3970	2.4438	2.4438	1.3970	2.7041	4.5982	5.3028	4.6098	4.6098	5.3028	4.5982	2.7041	1.0875	3.8860
C10	3.7388	4.2176	3.7150	2.4740	2.4740	3.7150	4.2176	3.7388	2.7985		2.4438	1.3970	1.3970	2.4438	4.6098	5.3028	4.5982	2.7041	2.7041	4.5982	5.3028	4.6098	3.8860	1.0875
C11	1.4292	2.4311	2.8208	2.4651	4.2601	5.0766	4.8708	3.7569	1.3970	2.4438		1.4367	2.8314	2.4398	2.1710	3.4168	3.9060	3.4451	4.8930	6.1385	5.8394	4.0971	2.1483	3.4294
C12	2.4651	2.8208	2.4311	1.4292	3.7569	4.8708	5.0766	4.2601	2.4438	1.3970	1.4367		2.4398	2.8314	3.4451	3.9060	3.4168	2.1710	4.0971	5.8394	6.1385	4.8930	3.4294	2.1483
C13	4.2601	5.0766	4.8708	3.7569	1.4292	2.4311	2.8208	2.4651	2.4438	1.3970	2.8314	2.4398		1.4367	4.8930	6.1385	5.8394	4.0971	2.1710	3.4168	3.9060	3.4451	3.4294	2.1483
C14	3.7569	4.8708	5.0766	4.2601	2.4651	2.8208	2.4311	1.4292	1.3970	2.4438	2.4398	2.8314	1.4367		4.0971	5.8394	6.1385	4.8930	3.4451	3.9060	3.4168	2.1710	2.1483	3.4294
H15	1.0864	2.1323	3.4120	3.8943	6.2968	6.9119	6.3780	5.0660	2.7041	4.6098	2.1710	3.4451	4.8930	4.0971		2.4592	4.2971	4.9807	7.0209	7.9967	7.1784	4.9483	2.4742	5.5581
H16	2.1275	1.0853	2.1747	3.3951	7.5501	8.4760	8.2639	7.0713	4.5982	5.3028	3.4168	3.9060	6.1385	5.8394	2.4592		2.4931	4.2971	7.9967	9.5234	9.1912	7.1784	4.7600	5.9209
H17	3.3951	2.1747	1.0853	2.1275	7.0713	8.2639	8.4760	7.5501	5.3028	4.5982	3.9060	3.4168	5.8394	6.1385	4.2971	2.4931		2.4592	7.1784	9.1912	9.5234	7.9967	5.9209	4.7600
H18	3.8943	3.4120	2.1323	1.0864	5.0660	6.3780	6.9119	6.2968	4.6098	2.7041	3.4451	2.1710	4.0971	4.8930	4.9807	4.2971	2.4592		4.9483	7.1784	7.9967	7.0209	5.5581	2.4742
H19	6.2968	6.9119	6.3780	5.0660	1.0864	2.1323	3.4120	3.8943	4.6098	2.7041	4.8930	4.0971	2.1710	3.4451	7.0209	7.9967	7.1784	4.9483		2.4592	4.2971	4.9807	5.5581	2.4742
H20	7.5501	8.4760	8.2639	7.0713	2.1275	1.0853	2.1747	3.3951	5.3028	4.5982	6.1385	5.8394	3.4168	3.9060	7.9967	9.5234	9.1912	7.1784	2.4592		2.4931	4.2971	5.9209	4.7600
H21	7.0713	8.2639	8.4760	7.5501	3.3951	2.1747	1.0853	2.1275	4.5982	5.3028	5.8394	6.1385	3.9060	3.4168	7.1784	9.1912	9.5234	7.9967	4.2971	2.4931		2.4592	4.7600	5.9209
H22	5.0660	6.3780	6.9119	6.2968	3.8943	3.4120	2.1323	1.0864	2.7041	4.6098	4.0971	4.8930	3.4451	2.1710	4.9483	7.1784	7.9967	7.0209	4.9807	4.2971	2.4592		2.4742	5.5581
H23	2.7005	4.0593	4.8542	4.6106	4.6106	4.8542	4.0593	2.7005	1.0875	3.8860	2.1483	3.4294	3.4294	2.1483	2.4742	4.7600	5.9209	5.5581	5.5581	5.9209	4.7600	2.4742		4.9735
H24	4.6106	4.8542	4.0593	2.7005	2.7005	4.0593	4.8542	4.6106	3.8860	1.0875	3.4294	2.1483	2.1483	3.4294	5.5581	5.9209	4.7600	2.4742	2.4742	4.7600	5.9209	5.5581	4.9735

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.441	C1	C2	H16	120.065
C1	C11	C9	122.167	C1	C11	C12	118.665
C2	C1	C11	120.894	C2	C1	H15	120.430
C2	C3	C4	120.441	C2	C3	H17	119.493
C3	C2	H16	119.493	C3	C4	C12	120.894
C3	C4	H18	120.430	C4	C3	H17	120.065
C4	C12	C10	122.167	C4	C12	C11	118.665
C5	C6	C7	120.441	C5	C6	H20	120.065
C5	C13	C10	122.167	C5	C13	C14	118.665
C6	C5	C13	120.894	C6	C5	H19	120.430
C6	C7	C8	120.441	C6	C7	H21	119.493
C7	C6	H20	119.493	C7	C8	C14	120.894
C7	C8	H22	120.430	C8	C7	H21	120.065
C8	C14	C9	122.167	C8	C14	C13	118.665
C9	C11	C12	119.169	C9	C14	C13	119.169
C10	C12	C11	119.169	C10	C13	C14	119.169
C11	C1	H15	118.676	C11	C9	C14	121.663
C11	C9	H23	119.169	C12	C4	H18	118.676
C12	C10	C13	121.663	C12	C10	H24	119.169
C13	C5	H19	118.676	C13	C10	H24	119.169
C14	C8	H22	118.676	C14	C9	H23	119.169

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.191
2	C	-0.213
3	C	-0.213
4	C	-0.191
5	C	-0.191
6	C	-0.213
7	C	-0.213
8	C	-0.191
9	C	-0.076
10	C	-0.076
11	C	0.058
12	C	0.058
13	C	0.058
14	C	0.058
15	H	0.153
16	H	0.155
17	H	0.155
18	H	0.153
19	H	0.153
20	H	0.155
21	H	0.155
22	H	0.153
23	H	0.151
24	H	0.151

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	-88.715	0.000	0.000
y	0.000	-70.280	0.000
z	0.000	0.000	-70.708

Traceless
	x	y	z
x	-18.221	0.000	0.000
y	0.000	9.432	0.000
z	0.000	0.000	8.790

Polar
3z²-r²	17.579
x²-y²	-18.435
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	11.890	0.000	0.000
y	0.000	40.773	0.000
z	0.000	0.000	23.795

<r²> (average value of r²) Å²

<r²>	798.462
(<r²>)^1/2	28.257

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)