CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-539.176933
Energy at 298.15K	-539.187060
HF Energy	-539.176933
Nuclear repulsion energy	757.977883

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3138	3114	0.00
2	A_g	3108	3084	0.00
3	A_g	3100	3076	0.00
4	A_g	1544	1532	0.00
5	A_g	1496	1484	0.00
6	A_g	1392	1381	0.00
7	A_g	1279	1269	0.00
8	A_g	1194	1185	0.00
9	A_g	1016	1009	0.00
10	A_g	745	740	0.00
11	A_g	643	638	0.00
12	A_g	393	390	0.00
13	A_u	976	969	0.00
14	A_u	859	853	0.00
15	A_u	746	740	0.00
16	A_u	502	498	0.00
17	A_u	122	121	0.00
18	B_1g	942	934	0.00
19	B_1g	764	758	0.00
20	B_1g	480	476	0.00
21	B_1g	237	235	0.00
22	B_1u	3122	3098	95.72
23	B_1u	3102	3079	24.56
24	B_1u	3097	3074	10.67
25	B_1u	1622	1610	5.99
26	B_1u	1467	1456	1.66
27	B_1u	1318	1308	1.25
28	B_1u	1285	1275	10.62
29	B_1u	1165	1157	3.92
30	B_1u	911	904	1.29
31	B_1u	656	651	0.34
32	B_1u	234	232	1.15
33	B_2g	978	971	0.00
34	B_2g	908	901	0.00
35	B_2g	839	833	0.00
36	B_2g	769	763	0.00
37	B_2g	584	580	0.00
38	B_2g	269	267	0.00
39	B_2u	3137	3113	110.50
40	B_2u	3106	3082	0.08
41	B_2u	1540	1529	4.45
42	B_2u	1470	1459	2.81
43	B_2u	1393	1383	0.06
44	B_2u	1369	1359	3.40
45	B_2u	1186	1177	3.48
46	B_2u	1180	1171	0.09
47	B_2u	1012	1005	3.66
48	B_2u	802	795	0.00
49	B_2u	618	613	6.91
50	B_3g	3121	3098	0.00
51	B_3g	3101	3078	0.00
52	B_3g	1616	1604	0.00
53	B_3g	1582	1570	0.00
54	B_3g	1410	1399	0.00
55	B_3g	1295	1285	0.00
56	B_3g	1216	1206	0.00
57	B_3g	1109	1101	0.00
58	B_3g	922	915	0.00
59	B_3g	533	529	0.00
60	B_3g	393	390	0.00
61	B_3u	948	941	9.91
62	B_3u	879	873	60.15
63	B_3u	734	728	67.46
64	B_3u	476	472	14.07
65	B_3u	382	379	0.05
66	B_3u	93	92	0.91

Unscaled Zero Point Vibrational Energy (zpe) 41810.5 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 41492.7 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/6-31G

A	B	C
0.07018	0.01476	0.01219

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

Geometric Data calculated at BLYP/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.502	1.421
C2	3.697	0.718
C3	3.697	-0.718
C4	2.502	-1.421
C5	-2.502	-1.421
C6	-3.697	-0.718
C7	-3.697	0.718
C8	-2.502	1.421
C9	0.000	1.418
C10	0.000	-1.418
C11	1.236	0.732
C12	1.236	-0.732
C13	-1.236	-0.732
C14	-1.236	0.732
H15	2.500	2.515
H16	4.650	1.254
H17	4.650	-1.254
H18	2.500	-2.515
H19	-2.500	-2.515
H20	-4.650	-1.254
H21	-4.650	1.254
H22	-2.500	2.515
H23	0.000	2.513
H24	0.000	-2.513

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		1.3864	2.4503	2.8412	5.7543	6.5580	6.2390	5.0040	2.5020	3.7842	1.4409	2.4968	4.3138	3.8014	1.0940	2.1543	3.4306	3.9352	6.3645	7.6357	7.1538	5.1203	2.7302	4.6621
C2	1.3864		1.4367	2.4503	6.5580	7.5330	7.3947	6.2390	3.7630	4.2704	2.4609	2.8563	5.1425	4.9339	2.1587	1.0930	2.1906	3.4475	6.9900	8.5771	8.3644	6.4525	4.1100	4.9106
C3	2.4503	1.4367		1.3864	6.2390	7.3947	7.5330	6.5580	4.2704	3.7630	2.8563	2.4609	4.9339	5.1425	3.4475	2.1906	1.0930	2.1587	6.4525	8.3644	8.5771	6.9900	4.9106	4.1100
C4	2.8412	2.4503	1.3864		5.0040	6.2390	6.5580	5.7543	3.7842	2.5020	2.4968	1.4409	3.8014	4.3138	3.9352	3.4306	2.1543	1.0940	5.1203	7.1538	7.6357	6.3645	4.6621	2.7302
C5	5.7543	6.5580	6.2390	5.0040		1.3864	2.4503	2.8412	3.7842	2.5020	4.3138	3.8014	1.4409	2.4968	6.3645	7.6357	7.1538	5.1203	1.0940	2.1543	3.4306	3.9352	4.6621	2.7302
C6	6.5580	7.5330	7.3947	6.2390	1.3864		1.4367	2.4503	4.2704	3.7630	5.1425	4.9339	2.4609	2.8563	6.9900	8.5771	8.3644	6.4525	2.1587	1.0930	2.1906	3.4475	4.9106	4.1100
C7	6.2390	7.3947	7.5330	6.5580	2.4503	1.4367		1.3864	3.7630	4.2704	4.9339	5.1425	2.8563	2.4609	6.4525	8.3644	8.5771	6.9900	3.4475	2.1906	1.0930	2.1587	4.1100	4.9106
C8	5.0040	6.2390	6.5580	5.7543	2.8412	2.4503	1.3864		2.5020	3.7842	3.8014	4.3138	2.4968	1.4409	5.1203	7.1538	7.6357	6.3645	3.9352	3.4306	2.1543	1.0940	2.7302	4.6621
C9	2.5020	3.7630	4.2704	3.7842	3.7842	4.2704	3.7630	2.5020		2.8369	1.4144	2.4803	2.4803	1.4144	2.7298	4.6527	5.3633	4.6604	4.6604	5.3633	4.6527	2.7298	1.0948	3.9317
C10	3.7842	4.2704	3.7630	2.5020	2.5020	3.7630	4.2704	3.7842	2.8369		2.4803	1.4144	1.4144	2.4803	4.6604	5.3633	4.6527	2.7298	2.7298	4.6527	5.3633	4.6604	3.9317	1.0948
C11	1.4409	2.4609	2.8563	2.4968	4.3138	5.1425	4.9339	3.8014	1.4144	2.4803		1.4635	2.8735	2.4730	2.1852	3.4531	3.9491	3.4836	4.9498	6.2124	5.9095	4.1401	2.1685	3.4725
C12	2.4968	2.8563	2.4609	1.4409	3.8014	4.9339	5.1425	4.3138	2.4803	1.4144	1.4635		2.4730	2.8735	3.4836	3.9491	3.4531	2.1852	4.1401	5.9095	6.2124	4.9498	3.4725	2.1685
C13	4.3138	5.1425	4.9339	3.8014	1.4409	2.4609	2.8563	2.4968	2.4803	1.4144	2.8735	2.4730		1.4635	4.9498	6.2124	5.9095	4.1401	2.1852	3.4531	3.9491	3.4836	3.4725	2.1685
C14	3.8014	4.9339	5.1425	4.3138	2.4968	2.8563	2.4609	1.4409	1.4144	2.4803	2.4730	2.8735	1.4635		4.1401	5.9095	6.2124	4.9498	3.4836	3.9491	3.4531	2.1852	2.1685	3.4725
H15	1.0940	2.1587	3.4475	3.9352	6.3645	6.9900	6.4525	5.1203	2.7298	4.6604	2.1852	3.4836	4.9498	4.1401		2.4919	4.3390	5.0292	7.0918	8.0825	7.2601	5.0002	2.5001	5.6151
H16	2.1543	1.0930	2.1906	3.4306	7.6357	8.5771	8.3644	7.1538	4.6527	5.3633	3.4531	3.9491	6.2124	5.9095	2.4919		2.5087	4.3390	8.0825	9.6321	9.2997	7.2601	4.8172	5.9846
H17	3.4306	2.1906	1.0930	2.1543	7.1538	8.3644	8.5771	7.6357	5.3633	4.6527	3.9491	3.4531	5.9095	6.2124	4.3390	2.5087		2.4919	7.2601	9.2997	9.6321	8.0825	5.9846	4.8172
H18	3.9352	3.4475	2.1587	1.0940	5.1203	6.4525	6.9900	6.3645	4.6604	2.7298	3.4836	2.1852	4.1401	4.9498	5.0292	4.3390	2.4919		5.0002	7.2601	8.0825	7.0918	5.6151	2.5001
H19	6.3645	6.9900	6.4525	5.1203	1.0940	2.1587	3.4475	3.9352	4.6604	2.7298	4.9498	4.1401	2.1852	3.4836	7.0918	8.0825	7.2601	5.0002		2.4919	4.3390	5.0292	5.6151	2.5001
H20	7.6357	8.5771	8.3644	7.1538	2.1543	1.0930	2.1906	3.4306	5.3633	4.6527	6.2124	5.9095	3.4531	3.9491	8.0825	9.6321	9.2997	7.2601	2.4919		2.5087	4.3390	5.9846	4.8172
H21	7.1538	8.3644	8.5771	7.6357	3.4306	2.1906	1.0930	2.1543	4.6527	5.3633	5.9095	6.2124	3.9491	3.4531	7.2601	9.2997	9.6321	8.0825	4.3390	2.5087		2.4919	4.8172	5.9846
H22	5.1203	6.4525	6.9900	6.3645	3.9352	3.4475	2.1587	1.0940	2.7298	4.6604	4.1401	4.9498	3.4836	2.1852	5.0002	7.2601	8.0825	7.0918	5.0292	4.3390	2.4919		2.5001	5.6151
H23	2.7302	4.1100	4.9106	4.6621	4.6621	4.9106	4.1100	2.7302	1.0948	3.9317	2.1685	3.4725	3.4725	2.1685	2.5001	4.8172	5.9846	5.6151	5.6151	5.9846	4.8172	2.5001		5.0264
H24	4.6621	4.9106	4.1100	2.7302	2.7302	4.1100	4.9106	4.6621	3.9317	1.0948	3.4725	2.1685	2.1685	3.4725	5.6151	5.9846	4.8172	2.5001	2.5001	4.8172	5.9846	5.6151	5.0264

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.433	C1	C2	H16	120.199
C1	C11	C9	122.391	C1	C11	C12	118.562
C2	C1	C11	121.005	C2	C1	H15	120.533
C2	C3	C4	120.433	C2	C3	H17	119.368
C3	C2	H16	119.368	C3	C4	C12	121.005
C3	C4	H18	120.533	C4	C3	H17	120.199
C4	C12	C10	122.391	C4	C12	C11	118.562
C5	C6	C7	120.433	C5	C6	H20	120.199
C5	C13	C10	122.391	C5	C13	C14	118.562
C6	C5	C13	121.005	C6	C5	H19	120.533
C6	C7	C8	120.433	C6	C7	H21	119.368
C7	C6	H20	119.368	C7	C8	C14	121.005
C7	C8	H22	120.533	C8	C7	H21	120.199
C8	C14	C9	122.391	C8	C14	C13	118.562
C9	C11	C12	119.047	C9	C14	C13	119.047
C10	C12	C11	119.047	C10	C13	C14	119.047
C11	C1	H15	118.462	C11	C9	C14	121.906
C11	C9	H23	119.047	C12	C4	H18	118.462
C12	C10	C13	121.906	C12	C10	H24	119.047
C13	C5	H19	118.462	C13	C10	H24	119.047
C14	C8	H22	118.462	C14	C9	H23	119.047

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.139
2	C	-0.103
3	C	-0.103
4	C	-0.139
5	C	-0.139
6	C	-0.103
7	C	-0.103
8	C	-0.139
9	C	-0.228
10	C	-0.228
11	C	0.114
12	C	0.114
13	C	0.114
14	C	0.114
15	H	0.098
16	H	0.095
17	H	0.095
18	H	0.098
19	H	0.098
20	H	0.095
21	H	0.095
22	H	0.098
23	H	0.098
24	H	0.098

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	-86.197	0.000	0.000
y	0.000	-70.903	0.000
z	0.000	0.000	-71.696

Traceless
	x	y	z
x	-14.897	0.000	0.000
y	0.000	8.043	0.000
z	0.000	0.000	6.854

Polar
3z²-r²	13.708
x²-y²	-15.294
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	6.007	0.000	0.000
y	0.000	41.406	0.000
z	0.000	0.000	22.852

<r²> (average value of r²) Å²

<r²>	816.174
(<r²>)^1/2	28.569

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: BLYP/6-31G

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)