CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-539.506266
Energy at 298.15K	-539.516653
HF Energy	-539.506266
Nuclear repulsion energy	770.273005

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3225	3083	0.00
2	A_g	3198	3057	0.00
3	A_g	3189	3049	0.00
4	A_g	1635	1563	0.00
5	A_g	1534	1466	0.00
6	A_g	1465	1401	0.00
7	A_g	1302	1245	0.00
8	A_g	1202	1149	0.00
9	A_g	1039	993	0.00
10	A_g	777	743	0.00
11	A_g	644	616	0.00
12	A_g	402	384	0.00
13	A_u	1014	969	0.00
14	A_u	874	835	0.00
15	A_u	771	737	0.00
16	A_u	511	489	0.00
17	A_u	116	110	0.00
18	B_1g	989	946	0.00
19	B_1g	773	739	0.00
20	B_1g	484	463	0.00
21	B_1g	235	224	0.00
22	B_1u	3212	3071	51.54
23	B_1u	3193	3052	7.82
24	B_1u	3188	3047	14.69
25	B_1u	1710	1635	5.31
26	B_1u	1507	1440	1.31
27	B_1u	1358	1298	6.24
28	B_1u	1297	1239	4.17
29	B_1u	1188	1135	7.29
30	B_1u	927	886	1.95
31	B_1u	666	636	1.00
32	B_1u	234	224	1.38
33	B_2g	1014	969	0.00
34	B_2g	929	888	0.00
35	B_2g	847	810	0.00
36	B_2g	794	759	0.00
37	B_2g	601	575	0.00
38	B_2g	269	257	0.00
39	B_2u	3225	3083	48.16
40	B_2u	3197	3056	0.03
41	B_2u	1612	1541	7.57
42	B_2u	1494	1429	1.40
43	B_2u	1446	1382	1.41
44	B_2u	1368	1308	4.31
45	B_2u	1204	1151	1.18
46	B_2u	1143	1093	3.15
47	B_2u	1032	986	6.41
48	B_2u	832	795	0.01
49	B_2u	620	593	8.65
50	B_3g	3212	3071	0.00
51	B_3g	3193	3052	0.00
52	B_3g	1717	1641	0.00
53	B_3g	1659	1586	0.00
54	B_3g	1426	1364	0.00
55	B_3g	1303	1245	0.00
56	B_3g	1211	1158	0.00
57	B_3g	1142	1092	0.00
58	B_3g	937	896	0.00
59	B_3g	538	514	0.00
60	B_3g	398	381	0.00
61	B_3u	994	950	5.28
62	B_3u	912	871	61.31
63	B_3u	740	707	79.03
64	B_3u	477	456	27.42
65	B_3u	388	371	0.09
66	B_3u	89	85	1.37

Unscaled Zero Point Vibrational Energy (zpe) 42908.6 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 41020.6 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-pVTZ

A	B	C
0.07246	0.01525	0.01260

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.462	1.397
C2	3.631	0.709
C3	3.631	-0.709
C4	2.462	-1.397
C5	-2.462	-1.397
C6	-3.631	-0.709
C7	-3.631	0.709
C8	-2.462	1.397
C9	0.000	1.393
C10	0.000	-1.393
C11	1.213	0.715
C12	1.213	-0.715
C13	-1.213	-0.715
C14	-1.213	0.715
H15	2.462	2.480
H16	4.573	1.241
H17	4.573	-1.241
H18	2.462	-2.480
H19	-2.462	-2.480
H20	-4.573	-1.241
H21	-4.573	1.241
H22	-2.462	2.480
H23	0.000	2.476
H24	0.000	-2.476

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		1.3571	2.4093	2.7946	5.6613	6.4469	6.1318	4.9235	2.4617	3.7209	1.4225	2.4536	4.2391	3.7380	1.0823	2.1167	3.3788	3.8769	6.2671	7.5129	7.0361	5.0415	2.6878	4.5896
C2	1.3571		1.4180	2.4093	6.4469	7.3999	7.2627	6.1318	3.6952	4.1958	2.4179	2.8061	5.0498	4.8449	2.1218	1.0812	2.1653	3.3962	6.8774	8.4326	8.2212	6.3456	4.0385	4.8304
C3	2.4093	1.4180		1.3571	6.1318	7.2627	7.3999	6.4469	4.1958	3.6952	2.8061	2.4179	4.8449	5.0498	3.3962	2.1653	1.0812	2.1218	6.3456	8.2212	8.4326	6.8774	4.8304	4.0385
C4	2.7946	2.4093	1.3571		4.9235	6.1318	6.4469	5.6613	3.7209	2.4617	2.4536	1.4225	3.7380	4.2391	3.8769	3.3788	2.1167	1.0823	5.0415	7.0361	7.5129	6.2671	4.5896	2.6878
C5	5.6613	6.4469	6.1318	4.9235		1.3571	2.4093	2.7946	3.7209	2.4617	4.2391	3.7380	1.4225	2.4536	6.2671	7.5129	7.0361	5.0415	1.0823	2.1167	3.3788	3.8769	4.5896	2.6878
C6	6.4469	7.3999	7.2627	6.1318	1.3571		1.4180	2.4093	4.1958	3.6952	5.0498	4.8449	2.4179	2.8061	6.8774	8.4326	8.2212	6.3456	2.1218	1.0812	2.1653	3.3962	4.8304	4.0385
C7	6.1318	7.2627	7.3999	6.4469	2.4093	1.4180		1.3571	3.6952	4.1958	4.8449	5.0498	2.8061	2.4179	6.3456	8.2212	8.4326	6.8774	3.3962	2.1653	1.0812	2.1218	4.0385	4.8304
C8	4.9235	6.1318	6.4469	5.6613	2.7946	2.4093	1.3571		2.4617	3.7209	3.7380	4.2391	2.4536	1.4225	5.0415	7.0361	7.5129	6.2671	3.8769	3.3788	2.1167	1.0823	2.6878	4.5896
C9	2.4617	3.6952	4.1958	3.7209	3.7209	4.1958	3.6952	2.4617		2.7857	1.3900	2.4323	2.4323	1.3900	2.6914	4.5752	5.2769	4.5890	4.5890	5.2769	4.5752	2.6914	1.0834	3.8691
C10	3.7209	4.1958	3.6952	2.4617	2.4617	3.6952	4.1958	3.7209	2.7857		2.4323	1.3900	1.3900	2.4323	4.5890	5.2769	4.5752	2.6914	2.6914	4.5752	5.2769	4.5890	3.8691	1.0834
C11	1.4225	2.4179	2.8061	2.4536	4.2391	5.0498	4.8449	3.7380	1.3900	2.4323		1.4301	2.8170	2.4270	2.1617	3.4001	3.8871	3.4301	4.8700	6.1078	5.8100	4.0773	2.1388	3.4143
C12	2.4536	2.8061	2.4179	1.4225	3.7380	4.8449	5.0498	4.2391	2.4323	1.3900	1.4301		2.4270	2.8170	3.4301	3.8871	3.4001	2.1617	4.0773	5.8100	6.1078	4.8700	3.4143	2.1388
C13	4.2391	5.0498	4.8449	3.7380	1.4225	2.4179	2.8061	2.4536	2.4323	1.3900	2.8170	2.4270		1.4301	4.8700	6.1078	5.8100	4.0773	2.1617	3.4001	3.8871	3.4301	3.4143	2.1388
C14	3.7380	4.8449	5.0498	4.2391	2.4536	2.8061	2.4179	1.4225	1.3900	2.4323	2.4270	2.8170	1.4301		4.0773	5.8100	6.1078	4.8700	3.4301	3.8871	3.4001	2.1617	2.1388	3.4143
H15	1.0823	2.1218	3.3962	3.8769	6.2671	6.8774	6.3456	5.0415	2.6914	4.5890	2.1617	3.4301	4.8700	4.0773		2.4470	4.2775	4.9592	6.9889	7.9581	7.1431	4.9245	2.4622	5.5338
H16	2.1167	1.0812	2.1653	3.3788	7.5129	8.4326	8.2212	7.0361	4.5752	5.2769	3.4001	3.8871	6.1078	5.8100	2.4470		2.4820	4.2775	7.9581	9.4761	9.1453	7.1431	4.7365	5.8929
H17	3.3788	2.1653	1.0812	2.1167	7.0361	8.2212	8.4326	7.5129	5.2769	4.5752	3.8871	3.4001	5.8100	6.1078	4.2775	2.4820		2.4470	7.1431	9.1453	9.4761	7.9581	5.8929	4.7365
H18	3.8769	3.3962	2.1218	1.0823	5.0415	6.3456	6.8774	6.2671	4.5890	2.6914	3.4301	2.1617	4.0773	4.8700	4.9592	4.2775	2.4470		4.9245	7.1431	7.9581	6.9889	5.5338	2.4622
H19	6.2671	6.8774	6.3456	5.0415	1.0823	2.1218	3.3962	3.8769	4.5890	2.6914	4.8700	4.0773	2.1617	3.4301	6.9889	7.9581	7.1431	4.9245		2.4470	4.2775	4.9592	5.5338	2.4622
H20	7.5129	8.4326	8.2212	7.0361	2.1167	1.0812	2.1653	3.3788	5.2769	4.5752	6.1078	5.8100	3.4001	3.8871	7.9581	9.4761	9.1453	7.1431	2.4470		2.4820	4.2775	5.8929	4.7365
H21	7.0361	8.2212	8.4326	7.5129	3.3788	2.1653	1.0812	2.1167	4.5752	5.2769	5.8100	6.1078	3.8871	3.4001	7.1431	9.1453	9.4761	7.9581	4.2775	2.4820		2.4470	4.7365	5.8929
H22	5.0415	6.3456	6.8774	6.2671	3.8769	3.3962	2.1218	1.0823	2.6914	4.5890	4.0773	4.8700	3.4301	2.1617	4.9245	7.1431	7.9581	6.9889	4.9592	4.2775	2.4470		2.4622	5.5338
H23	2.6878	4.0385	4.8304	4.5896	4.5896	4.8304	4.0385	2.6878	1.0834	3.8691	2.1388	3.4143	3.4143	2.1388	2.4622	4.7365	5.8929	5.5338	5.5338	5.8929	4.7365	2.4622		4.9525
H24	4.5896	4.8304	4.0385	2.6878	2.6878	4.0385	4.8304	4.5896	3.8691	1.0834	3.4143	2.1388	2.1388	3.4143	5.5338	5.8929	4.7365	2.4622	2.4622	4.7365	5.8929	5.5338	4.9525

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	120.051
C1	C11	C9	122.155	C1	C11	C12	118.660
C2	C1	C11	120.864	C2	C1	H15	120.450
C2	C3	C4	120.476	C2	C3	H17	119.473
C3	C2	H16	119.473	C3	C4	C12	120.864
C3	C4	H18	120.450	C4	C3	H17	120.051
C4	C12	C10	122.155	C4	C12	C11	118.660
C5	C6	C7	120.476	C5	C6	H20	120.051
C5	C13	C10	122.155	C5	C13	C14	118.660
C6	C5	C13	120.864	C6	C5	H19	120.450
C6	C7	C8	120.476	C6	C7	H21	119.473
C7	C6	H20	119.473	C7	C8	C14	120.864
C7	C8	H22	120.450	C8	C7	H21	120.051
C8	C14	C9	122.155	C8	C14	C13	118.660
C9	C11	C12	119.185	C9	C14	C13	119.185
C10	C12	C11	119.185	C10	C13	C14	119.185
C11	C1	H15	118.686	C11	C9	C14	121.630
C11	C9	H23	119.185	C12	C4	H18	118.686
C12	C10	C13	121.630	C12	C10	H24	119.185
C13	C5	H19	118.686	C13	C10	H24	119.185
C14	C8	H22	118.686	C14	C9	H23	119.185

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.115
2	C	-0.138
3	C	-0.138
4	C	-0.115
5	C	-0.115
6	C	-0.138
7	C	-0.138
8	C	-0.115
9	C	-0.172
10	C	-0.172
11	C	0.064
12	C	0.064
13	C	0.064
14	C	0.064
15	H	0.109
16	H	0.113
17	H	0.113
18	H	0.109
19	H	0.109
20	H	0.113
21	H	0.113
22	H	0.109
23	H	0.104
24	H	0.104

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	-87.266	0.000	0.000
y	0.000	-70.071	0.000
z	0.000	0.000	-70.723

Traceless
	x	y	z
x	-16.869	0.000	0.000
y	0.000	8.923	0.000
z	0.000	0.000	7.946

Polar
3z²-r²	15.892
x²-y²	-17.195
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	10.153	0.000	0.000
y	0.000	40.259	0.000
z	0.000	0.000	23.425

<r²> (average value of r²) Å²

<r²>	791.565
(<r²>)^1/2	28.135

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)