CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-85.088135
Energy at 298.15K	-85.098351
HF Energy	-85.088135
Nuclear repulsion energy	368.351220

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3191	3082	0.00
2	A_g	3164	3056	0.00
3	A_g	3158	3050	0.00
4	A_g	1603	1548	0.00
5	A_g	1513	1461	0.00
6	A_g	1452	1402	0.00
7	A_g	1288	1244	0.00
8	A_g	1167	1127	0.00
9	A_g	1025	990	0.00
10	A_g	756	730	0.00
11	A_g	619	597	0.00
12	A_g	390	377	0.00
13	A_u	1016	981	0.00
14	A_u	923	891	0.00
15	A_u	772	746	0.00
16	A_u	508	491	0.00
17	A_u	127	122	0.00
18	B_1g	1003	969	0.00
19	B_1g	810	782	0.00
20	B_1g	498	481	0.00
21	B_1g	248	239	0.00
22	B_1u	3176	3067	68.94
23	B_1u	3157	3048	10.46
24	B_1u	3150	3042	0.59
25	B_1u	1673	1616	4.31
26	B_1u	1475	1425	1.82
27	B_1u	1323	1278	5.47
28	B_1u	1270	1226	4.34
29	B_1u	1154	1115	9.80
30	B_1u	888	857	1.57
31	B_1u	642	620	0.35
32	B_1u	224	216	1.44
33	B_2g	1021	986	0.00
34	B_2g	980	946	0.00
35	B_2g	884	853	0.00
36	B_2g	779	752	0.00
37	B_2g	586	566	0.00
38	B_2g	278	268	0.00
39	B_2u	3191	3081	73.57
40	B_2u	3162	3053	0.20
41	B_2u	1585	1531	5.99
42	B_2u	1474	1424	0.84
43	B_2u	1434	1385	2.43
44	B_2u	1398	1350	2.87
45	B_2u	1182	1141	2.54
46	B_2u	1150	1110	0.84
47	B_2u	1022	987	9.14
48	B_2u	817	789	0.00
49	B_2u	598	577	9.69
50	B_3g	3175	3066	0.00
51	B_3g	3151	3043	0.00
52	B_3g	1677	1620	0.00
53	B_3g	1622	1567	0.00
54	B_3g	1396	1348	0.00
55	B_3g	1278	1234	0.00
56	B_3g	1194	1153	0.00
57	B_3g	1116	1078	0.00
58	B_3g	899	868	0.00
59	B_3g	511	494	0.00
60	B_3g	372	359	0.00
61	B_3u	1022	987	59.87
62	B_3u	949	916	71.87
63	B_3u	778	751	136.59
64	B_3u	487	470	27.51
65	B_3u	398	384	0.48
66	B_3u	95	92	1.45

Unscaled Zero Point Vibrational Energy (zpe) 42509.8 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 41051.7 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 B3LYP/CEP-31G*

A	B	C
0.06952	0.01466	0.01210

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.510	1.429
C2	3.711	0.723
C3	3.711	-0.723
C4	2.510	-1.429
C5	-2.510	-1.429
C6	-3.711	-0.723
C7	-3.711	0.723
C8	-2.510	1.429
C9	0.000	1.425
C10	0.000	-1.425
C11	1.240	0.732
C12	1.240	-0.732
C13	-1.240	-0.732
C14	-1.240	0.732
H15	2.509	2.523
H16	4.663	1.261
H17	4.663	-1.261
H18	2.509	-2.523
H19	-2.509	-2.523
H20	-4.663	-1.261
H21	-4.663	1.261
H22	-2.509	2.523
H23	0.000	2.520
H24	0.000	-2.520

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		1.3923	2.4644	2.8581	5.7773	6.5828	6.2609	5.0208	2.5104	3.8010	1.4490	2.5067	4.3286	3.8147	1.0944	2.1594	3.4457	3.9525	6.3885	7.6615	7.1756	5.1370	2.7370	4.6791
C2	1.3923		1.4467	2.4644	6.5828	7.5609	7.4212	6.2609	3.7763	4.2877	2.4705	2.8673	5.1602	4.9507	2.1645	1.0941	2.2015	3.4621	7.0158	8.6058	8.3911	6.4745	4.1225	4.9281
C3	2.4644	1.4467		1.3923	6.2609	7.4212	7.5609	6.5828	4.2877	3.7763	2.8673	2.4705	4.9507	5.1602	3.4621	2.2015	1.0941	2.1645	6.4745	8.3911	8.6058	7.0158	4.9281	4.1225
C4	2.8581	2.4644	1.3923		5.0208	6.2609	6.5828	5.7773	3.8010	2.5104	2.5067	1.4490	3.8147	4.3286	3.9525	3.4457	2.1594	1.0944	5.1370	7.1756	7.6615	6.3885	4.6791	2.7370
C5	5.7773	6.5828	6.2609	5.0208		1.3923	2.4644	2.8581	3.8010	2.5104	4.3286	3.8147	1.4490	2.5067	6.3885	7.6615	7.1756	5.1370	1.0944	2.1594	3.4457	3.9525	4.6791	2.7370
C6	6.5828	7.5609	7.4212	6.2609	1.3923		1.4467	2.4644	4.2877	3.7763	5.1602	4.9507	2.4705	2.8673	7.0158	8.6058	8.3911	6.4745	2.1645	1.0941	2.2015	3.4621	4.9281	4.1225
C7	6.2609	7.4212	7.5609	6.5828	2.4644	1.4467		1.3923	3.7763	4.2877	4.9507	5.1602	2.8673	2.4705	6.4745	8.3911	8.6058	7.0158	3.4621	2.2015	1.0941	2.1645	4.1225	4.9281
C8	5.0208	6.2609	6.5828	5.7773	2.8581	2.4644	1.3923		2.5104	3.8010	3.8147	4.3286	2.5067	1.4490	5.1370	7.1756	7.6615	6.3885	3.9525	3.4457	2.1594	1.0944	2.7370	4.6791
C9	2.5104	3.7763	4.2877	3.8010	3.8010	4.2877	3.7763	2.5104		2.8500	1.4206	2.4881	2.4881	1.4206	2.7386	4.6661	5.3817	4.6780	4.6780	5.3817	4.6661	2.7386	1.0946	3.9447
C10	3.8010	4.2877	3.7763	2.5104	2.5104	3.7763	4.2877	3.8010	2.8500		2.4881	1.4206	1.4206	2.4881	4.6780	5.3817	4.6661	2.7386	2.7386	4.6661	5.3817	4.6780	3.9447	1.0946
C11	1.4490	2.4705	2.8673	2.5067	4.3286	5.1602	4.9507	3.8147	1.4206	2.4881		1.4640	2.8801	2.4802	2.1951	3.4638	3.9612	3.4939	4.9650	6.2308	5.9271	4.1549	2.1757	3.4801
C12	2.5067	2.8673	2.4705	1.4490	3.8147	4.9507	5.1602	4.3286	2.4881	1.4206	1.4640		2.4802	2.8801	3.4939	3.9612	3.4638	2.1951	4.1549	5.9271	6.2308	4.9650	3.4801	2.1757
C13	4.3286	5.1602	4.9507	3.8147	1.4490	2.4705	2.8673	2.5067	2.4881	1.4206	2.8801	2.4802		1.4640	4.9650	6.2308	5.9271	4.1549	2.1951	3.4638	3.9612	3.4939	3.4801	2.1757
C14	3.8147	4.9507	5.1602	4.3286	2.5067	2.8673	2.4705	1.4490	1.4206	2.4881	2.4802	2.8801	1.4640		4.1549	5.9271	6.2308	4.9650	3.4939	3.9612	3.4638	2.1951	2.1757	3.4801
H15	1.0944	2.1645	3.4621	3.9525	6.3885	7.0158	6.4745	5.1370	2.7386	4.6780	2.1951	3.4939	4.9650	4.1549		2.4970	4.3551	5.0469	7.1165	8.1093	7.2821	5.0173	2.5087	5.6326
H16	2.1594	1.0941	2.2015	3.4457	7.6615	8.6058	8.3911	7.1756	4.6661	5.3817	3.4638	3.9612	6.2308	5.9271	2.4970		2.5226	4.3551	8.1093	9.6617	9.3265	7.2821	4.8301	6.0035
H17	3.4457	2.2015	1.0941	2.1594	7.1756	8.3911	8.6058	7.6615	5.3817	4.6661	3.9612	3.4638	5.9271	6.2308	4.3551	2.5226		2.4970	7.2821	9.3265	9.6617	8.1093	6.0035	4.8301
H18	3.9525	3.4621	2.1645	1.0944	5.1370	6.4745	7.0158	6.3885	4.6780	2.7386	3.4939	2.1951	4.1549	4.9650	5.0469	4.3551	2.4970		5.0173	7.2821	8.1093	7.1165	5.6326	2.5087
H19	6.3885	7.0158	6.4745	5.1370	1.0944	2.1645	3.4621	3.9525	4.6780	2.7386	4.9650	4.1549	2.1951	3.4939	7.1165	8.1093	7.2821	5.0173		2.4970	4.3551	5.0469	5.6326	2.5087
H20	7.6615	8.6058	8.3911	7.1756	2.1594	1.0941	2.2015	3.4457	5.3817	4.6661	6.2308	5.9271	3.4638	3.9612	8.1093	9.6617	9.3265	7.2821	2.4970		2.5226	4.3551	6.0035	4.8301
H21	7.1756	8.3911	8.6058	7.6615	3.4457	2.2015	1.0941	2.1594	4.6661	5.3817	5.9271	6.2308	3.9612	3.4638	7.2821	9.3265	9.6617	8.1093	4.3551	2.5226		2.4970	4.8301	6.0035
H22	5.1370	6.4745	7.0158	6.3885	3.9525	3.4621	2.1645	1.0944	2.7386	4.6780	4.1549	4.9650	3.4939	2.1951	5.0173	7.2821	8.1093	7.1165	5.0469	4.3551	2.4970		2.5087	5.6326
H23	2.7370	4.1225	4.9281	4.6791	4.6791	4.9281	4.1225	2.7370	1.0946	3.9447	2.1757	3.4801	3.4801	2.1757	2.5087	4.8301	6.0035	5.6326	5.6326	6.0035	4.8301	2.5087		5.0393
H24	4.6791	4.9281	4.1225	2.7370	2.7370	4.1225	4.9281	4.6791	3.9447	1.0946	3.4801	2.1757	2.1757	3.4801	5.6326	6.0035	4.8301	2.5087	2.5087	4.8301	6.0035	5.6326	5.0393

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.455	C1	C2	H16	120.093
C1	C11	C9	122.045	C1	C11	C12	118.756
C2	C1	C11	120.789	C2	C1	H15	120.544
C2	C3	C4	120.455	C2	C3	H17	119.452
C3	C2	H16	119.452	C3	C4	C12	120.789
C3	C4	H18	120.544	C4	C3	H17	120.093
C4	C12	C10	122.045	C4	C12	C11	118.756
C5	C6	C7	120.455	C5	C6	H20	120.093
C5	C13	C10	122.045	C5	C13	C14	118.756
C6	C5	C13	120.789	C6	C5	H19	120.544
C6	C7	C8	120.455	C6	C7	H21	119.452
C7	C6	H20	119.452	C7	C8	C14	120.789
C7	C8	H22	120.544	C8	C7	H21	120.093
C8	C14	C9	122.045	C8	C14	C13	118.756
C9	C11	C12	119.198	C9	C14	C13	119.198
C10	C12	C11	119.198	C10	C13	C14	119.198
C11	C1	H15	118.667	C11	C9	C14	121.604
C11	C9	H23	119.198	C12	C4	H18	118.667
C12	C10	C13	121.604	C12	C10	H24	119.198
C13	C5	H19	118.667	C13	C10	H24	119.198
C14	C8	H22	118.667	C14	C9	H23	119.198

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.200
2	C	-0.430
3	C	-0.430
4	C	-0.200
5	C	-0.200
6	C	-0.430
7	C	-0.430
8	C	-0.200
9	C	-0.401
10	C	-0.401
11	C	0.015
12	C	0.015
13	C	0.015
14	C	0.015
15	H	0.333
16	H	0.305
17	H	0.305
18	H	0.333
19	H	0.333
20	H	0.305
21	H	0.305
22	H	0.333
23	H	0.356
24	H	0.356

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	-87.835	0.000	0.000
y	0.000	-68.904	0.000
z	0.000	0.000	-69.400

Traceless
	x	y	z
x	-18.683	0.000	0.000
y	0.000	9.713	0.000
z	0.000	0.000	8.970

Polar
3z²-r²	17.939
x²-y²	-18.931
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	8.491	0.000	0.000
y	0.000	42.470	0.000
z	0.000	0.000	23.256

<r²> (average value of r²) Å²

<r²>	615.371
(<r²>)^1/2	24.807

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)