CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-539.474488
Energy at 298.15K	-539.484512
HF Energy	-539.474488
Nuclear repulsion energy	762.887772

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3111	3101	0.00
2	A_g	3086	3077	0.00
3	A_g	3077	3068	0.00
4	A_g	1528	1524	0.00
5	A_g	1473	1469	0.00
6	A_g	1370	1366	0.00
7	A_g	1253	1249	0.00
8	A_g	1165	1161	0.00
9	A_g	1004	1001	0.00
10	A_g	740	737	0.00
11	A_g	629	627	0.00
12	A_g	388	387	0.00
13	A_u	957	954	0.00
14	A_u	844	841	0.00
15	A_u	740	738	0.00
16	A_u	494	492	0.00
17	A_u	118	118	0.00
18	B_1g	934	931	0.00
19	B_1g	747	745	0.00
20	B_1g	472	470	0.00
21	B_1g	229	229	0.00
22	B_1u	3098	3089	72.78
23	B_1u	3081	3072	18.60
24	B_1u	3075	3066	11.80
25	B_1u	1605	1601	4.93
26	B_1u	1445	1441	1.56
27	B_1u	1301	1298	3.64
28	B_1u	1261	1257	6.67
29	B_1u	1145	1142	5.30
30	B_1u	899	897	1.38
31	B_1u	647	645	0.41
32	B_1u	230	229	1.22
33	B_2g	957	954	0.00
34	B_2g	892	889	0.00
35	B_2g	823	821	0.00
36	B_2g	766	764	0.00
37	B_2g	577	576	0.00
38	B_2g	262	262	0.00
39	B_2u	3110	3101	69.34
40	B_2u	3085	3075	0.01
41	B_2u	1521	1517	5.08
42	B_2u	1446	1442	1.82
43	B_2u	1364	1360	0.20
44	B_2u	1345	1341	4.51
45	B_2u	1159	1155	1.60
46	B_2u	1143	1140	0.85
47	B_2u	1000	997	6.71
48	B_2u	797	794	0.19
49	B_2u	605	603	7.51
50	B_3g	3098	3089	0.00
51	B_3g	3080	3071	0.00
52	B_3g	1597	1592	0.00
53	B_3g	1565	1561	0.00
54	B_3g	1383	1379	0.00
55	B_3g	1265	1261	0.00
56	B_3g	1183	1180	0.00
57	B_3g	1096	1093	0.00
58	B_3g	910	907	0.00
59	B_3g	524	522	0.00
60	B_3g	387	385	0.00
61	B_3u	939	937	7.73
62	B_3u	873	870	48.07
63	B_3u	720	718	71.56
64	B_3u	468	466	19.43
65	B_3u	377	376	0.00
66	B_3u	89	88	1.04

Unscaled Zero Point Vibrational Energy (zpe) 41274.9 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 41151.1 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 BLYP/cc-pVTZ

A	B	C
0.07113	0.01495	0.01235

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.487	1.411
C2	3.673	0.714
C3	3.673	-0.714
C4	2.487	-1.411
C5	-2.487	-1.411
C6	-3.673	-0.714
C7	-3.673	0.714
C8	-2.487	1.411
C9	0.000	1.408
C10	0.000	-1.408
C11	1.228	0.727
C12	1.228	-0.727
C13	-1.228	-0.727
C14	-1.228	0.727
H15	2.488	2.500
H16	4.621	1.249
H17	4.621	-1.249
H18	2.488	-2.500
H19	-2.488	-2.500
H20	-4.621	-1.249
H21	-4.621	1.249
H22	-2.488	2.500
H23	0.000	2.499
H24	0.000	-2.499

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		1.3751	2.4331	2.8214	5.7189	6.5162	6.1994	4.9745	2.4873	3.7595	1.4327	2.4803	4.2865	3.7782	1.0892	2.1397	3.4093	3.9106	6.3279	7.5892	7.1100	5.0927	2.7148	4.6335
C2	1.3751		1.4282	2.4331	6.5162	7.4832	7.3457	6.1994	3.7379	4.2420	2.4444	2.8373	5.1086	4.9013	2.1434	1.0883	2.1796	3.4256	6.9484	8.5227	8.3109	6.4141	4.0834	4.8797
C3	2.4331	1.4282		1.3751	6.1994	7.3457	7.4832	6.5162	4.2420	3.7379	2.8373	2.4444	4.9013	5.1086	3.4256	2.1796	1.0883	2.1434	6.4141	8.3109	8.5227	6.9484	4.8797	4.0834
C4	2.8214	2.4331	1.3751		4.9745	6.1994	6.5162	5.7189	3.7595	2.4873	2.4803	1.4327	3.7782	4.2865	3.9106	3.4093	2.1397	1.0892	5.0927	7.1100	7.5892	6.3279	4.6335	2.7148
C5	5.7189	6.5162	6.1994	4.9745		1.3751	2.4331	2.8214	3.7595	2.4873	4.2865	3.7782	1.4327	2.4803	6.3279	7.5892	7.1100	5.0927	1.0892	2.1397	3.4093	3.9106	4.6335	2.7148
C6	6.5162	7.4832	7.3457	6.1994	1.3751		1.4282	2.4331	4.2420	3.7379	5.1086	4.9013	2.4444	2.8373	6.9484	8.5227	8.3109	6.4141	2.1434	1.0883	2.1796	3.4256	4.8797	4.0834
C7	6.1994	7.3457	7.4832	6.5162	2.4331	1.4282		1.3751	3.7379	4.2420	4.9013	5.1086	2.8373	2.4444	6.4141	8.3109	8.5227	6.9484	3.4256	2.1796	1.0883	2.1434	4.0834	4.8797
C8	4.9745	6.1994	6.5162	5.7189	2.8214	2.4331	1.3751		2.4873	3.7595	3.7782	4.2865	2.4803	1.4327	5.0927	7.1100	7.5892	6.3279	3.9106	3.4093	2.1397	1.0892	2.7148	4.6335
C9	2.4873	3.7379	4.2420	3.7595	3.7595	4.2420	3.7379	2.4873		2.8169	1.4051	2.4632	2.4632	1.4051	2.7165	4.6236	5.3303	4.6329	4.6329	5.3303	4.6236	2.7165	1.0902	3.9071
C10	3.7595	4.2420	3.7379	2.4873	2.4873	3.7379	4.2420	3.7595	2.8169		2.4632	1.4051	1.4051	2.4632	4.6329	5.3303	4.6236	2.7165	2.7165	4.6236	5.3303	4.6329	3.9071	1.0902
C11	1.4327	2.4444	2.8373	2.4803	4.2865	5.1086	4.9013	3.7782	1.4051	2.4632		1.4530	2.8545	2.4570	2.1749	3.4323	3.9254	3.4634	4.9213	6.1738	5.8726	4.1176	2.1563	3.4512
C12	2.4803	2.8373	2.4444	1.4327	3.7782	4.9013	5.1086	4.2865	2.4632	1.4051	1.4530		2.4570	2.8545	3.4634	3.9254	3.4323	2.1749	4.1176	5.8726	6.1738	4.9213	3.4512	2.1563
C13	4.2865	5.1086	4.9013	3.7782	1.4327	2.4444	2.8373	2.4803	2.4632	1.4051	2.8545	2.4570		1.4530	4.9213	6.1738	5.8726	4.1176	2.1749	3.4323	3.9254	3.4634	3.4512	2.1563
C14	3.7782	4.9013	5.1086	4.2865	2.4803	2.8373	2.4444	1.4327	1.4051	2.4632	2.4570	2.8545	1.4530		4.1176	5.8726	6.1738	4.9213	3.4634	3.9254	3.4323	2.1749	2.1563	3.4512
H15	1.0892	2.1434	3.4256	3.9106	6.3279	6.9484	6.4141	5.0927	2.7165	4.6329	2.1749	3.4634	4.9213	4.1176		2.4732	4.3130	4.9999	7.0534	8.0362	7.2178	4.9752	2.4876	5.5833
H16	2.1397	1.0883	2.1796	3.4093	7.5892	8.5227	8.3109	7.1100	4.6236	5.3303	3.4323	3.9254	6.1738	5.8726	2.4732		2.4970	4.3130	8.0362	9.5731	9.2417	7.2178	4.7870	5.9492
H17	3.4093	2.1796	1.0883	2.1397	7.1100	8.3109	8.5227	7.5892	5.3303	4.6236	3.9254	3.4323	5.8726	6.1738	4.3130	2.4970		2.4732	7.2178	9.2417	9.5731	8.0362	5.9492	4.7870
H18	3.9106	3.4256	2.1434	1.0892	5.0927	6.4141	6.9484	6.3279	4.6329	2.7165	3.4634	2.1749	4.1176	4.9213	4.9999	4.3130	2.4732		4.9752	7.2178	8.0362	7.0534	5.5833	2.4876
H19	6.3279	6.9484	6.4141	5.0927	1.0892	2.1434	3.4256	3.9106	4.6329	2.7165	4.9213	4.1176	2.1749	3.4634	7.0534	8.0362	7.2178	4.9752		2.4732	4.3130	4.9999	5.5833	2.4876
H20	7.5892	8.5227	8.3109	7.1100	2.1397	1.0883	2.1796	3.4093	5.3303	4.6236	6.1738	5.8726	3.4323	3.9254	8.0362	9.5731	9.2417	7.2178	2.4732		2.4970	4.3130	5.9492	4.7870
H21	7.1100	8.3109	8.5227	7.5892	3.4093	2.1796	1.0883	2.1397	4.6236	5.3303	5.8726	6.1738	3.9254	3.4323	7.2178	9.2417	9.5731	8.0362	4.3130	2.4970		2.4732	4.7870	5.9492
H22	5.0927	6.4141	6.9484	6.3279	3.9106	3.4256	2.1434	1.0892	2.7165	4.6329	4.1176	4.9213	3.4634	2.1749	4.9752	7.2178	8.0362	7.0534	4.9999	4.3130	2.4732		2.4876	5.5833
H23	2.7148	4.0834	4.8797	4.6335	4.6335	4.8797	4.0834	2.7148	1.0902	3.9071	2.1563	3.4512	3.4512	2.1563	2.4876	4.7870	5.9492	5.5833	5.5833	5.9492	4.7870	2.4876		4.9972
H24	4.6335	4.8797	4.0834	2.7148	2.7148	4.0834	4.8797	4.6335	3.9071	1.0902	3.4512	2.1563	2.1563	3.4512	5.5833	5.9492	4.7870	2.4876	2.4876	4.7870	5.9492	5.5833	4.9972

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.437	C1	C2	H16	120.152
C1	C11	C9	122.440	C1	C11	C12	118.525
C2	C1	C11	121.038	C2	C1	H15	120.420
C2	C3	C4	120.437	C2	C3	H17	119.411
C3	C2	H16	119.411	C3	C4	C12	121.038
C3	C4	H18	120.420	C4	C3	H17	120.152
C4	C12	C10	122.440	C4	C12	C11	118.525
C5	C6	C7	120.437	C5	C6	H20	120.152
C5	C13	C10	122.440	C5	C13	C14	118.525
C6	C5	C13	121.038	C6	C5	H19	120.420
C6	C7	C8	120.437	C6	C7	H21	119.411
C7	C6	H20	119.411	C7	C8	C14	121.038
C7	C8	H22	120.420	C8	C7	H21	120.152
C8	C14	C9	122.440	C8	C14	C13	118.525
C9	C11	C12	119.035	C9	C14	C13	119.035
C10	C12	C11	119.035	C10	C13	C14	119.035
C11	C1	H15	118.542	C11	C9	C14	121.930
C11	C9	H23	119.035	C12	C4	H18	118.542
C12	C10	C13	121.930	C12	C10	H24	119.035
C13	C5	H19	118.542	C13	C10	H24	119.035
C14	C8	H22	118.542	C14	C9	H23	119.035

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.105
2	C	-0.109
3	C	-0.109
4	C	-0.105
5	C	-0.105
6	C	-0.109
7	C	-0.109
8	C	-0.105
9	C	-0.180
10	C	-0.180
11	C	0.104
12	C	0.104
13	C	0.104
14	C	0.104
15	H	0.079
16	H	0.086
17	H	0.086
18	H	0.079
19	H	0.079
20	H	0.086
21	H	0.086
22	H	0.079
23	H	0.070
24	H	0.070

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	-87.645	0.000	0.000
y	0.000	-72.614	0.000
z	0.000	0.000	-73.124

Traceless
	x	y	z
x	-14.776	0.000	0.000
y	0.000	7.771	0.000
z	0.000	0.000	7.005

Polar
3z²-r²	14.009
x²-y²	-15.031
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	10.210	0.000	0.000
y	0.000	44.313	0.000
z	0.000	0.000	24.640

<r²> (average value of r²) Å²

<r²>	807.389
(<r²>)^1/2	28.415

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)