CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-609.757448
Energy at 298.15K
HF Energy	-608.334447
Nuclear repulsion energy	958.760423

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 MP2=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3203	3058	0.00
2	A_g	3182	3038	0.00
3	A_g	3168	3025	0.00
4	A_g	1626	1552	0.00
5	A_g	1569	1498	0.00
6	A_g	1397	1334	0.00
7	A_g	1353	1292	0.00
8	A_g	1264	1207	0.00
9	A_g	1188	1135	0.00
10	A_g	1083	1034	0.00
11	A_g	824	787	0.00
12	A_g	580	554	0.00
13	A_g	419	400	0.00
14	A_u	878	839	0.00
15	A_u	829	791	0.00
16	A_u	503	480	0.00
17	A_u	373	356	0.00
18	A_u	146	139	0.00
19	B_1g	837	799	0.00
20	B_1g	755	720	0.00
21	B_1g	466	445	0.00
22	B_1g	238	227	0.00
23	B_1u	3202	3058	46.22
24	B_1u	3168	3025	3.34
25	B_1u	3160	3017	2.61
26	B_1u	1598	1525	7.52
27	B_1u	1489	1422	1.33
28	B_1u	1442	1377	16.05
29	B_1u	1289	1231	2.39
30	B_1u	1117	1066	2.98
31	B_1u	1021	975	0.22
32	B_1u	834	796	3.33
33	B_1u	714	682	0.33
34	B_1u	512	489	0.88
35	B_2g	899	859	0.00
36	B_2g	876	836	0.00
37	B_2g	753	719	0.00
38	B_2g	541	516	0.00
39	B_2g	464	443	0.00
40	B_2g	245	234	0.00
41	B_2g	519i	495i	0.00
42	B_2u	3182	3038	50.17
43	B_2u	3173	3029	15.70
44	B_2u	1602	1530	9.17
45	B_2u	1503	1435	4.95
46	B_2u	1451	1385	0.39
47	B_2u	1357	1295	6.99
48	B_2u	1243	1187	7.67
49	B_2u	1224	1168	0.00
50	B_2u	1206	1152	1.77
51	B_2u	964	921	0.41
52	B_2u	565	540	2.65
53	B_2u	362	346	1.30
54	B_3g	3173	3030	0.00
55	B_3g	3160	3017	0.00
56	B_3g	1574	1503	0.00
57	B_3g	1525	1456	0.00
58	B_3g	1466	1400	0.00
59	B_3g	1376	1314	0.00
60	B_3g	1296	1238	0.00
61	B_3g	1233	1177	0.00
62	B_3g	1128	1077	0.00
63	B_3g	755	721	0.00
64	B_3g	516	493	0.00
65	B_3g	468	447	0.00
66	B_3u	897	857	1.97
67	B_3u	772	737	192.65
68	B_3u	722	689	2.62
69	B_3u	516	493	1.73
70	B_3u	411	393	0.63
71	B_3u	199	190	10.96
72	B_3u	94	90	0.76

Unscaled Zero Point Vibrational Energy (zpe) 43896.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 41912.4 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 MP2=FULL/3-21G

A	B	C
0.03317	0.01827	0.01178

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.718
C2	0.000	-0.718
C3	1.244	1.438
C4	-1.244	1.438
C5	-1.244	-1.438
C6	1.244	-1.438
C7	1.221	2.852
C8	-1.221	2.852
C9	-1.221	-2.852
C10	1.221	-2.852
C11	2.485	0.686
C12	-2.485	0.686
C13	-2.485	-0.686
C14	2.485	-0.686
C15	0.000	3.547
C16	0.000	-3.547
H17	3.424	1.237
H18	-3.424	1.237
H19	-3.424	-1.237
H20	3.424	-1.237
H21	2.162	3.400
H22	-2.162	3.400
H23	-2.162	-3.400
H24	2.162	-3.400
H25	0.000	4.634
H26	0.000	-4.634

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	C15	C16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		1.4362	1.4379	1.4379	2.4898	2.4898	2.4580	2.4580	3.7726	3.7726	2.4848	2.4848	2.8538	2.8538	2.8285	4.2648	3.4634	3.4634	3.9432	3.9432	3.4448	3.4448	4.6512	4.6512	3.9159	5.3521
C2	1.4362		2.4898	2.4898	1.4379	1.4379	3.7726	3.7726	2.4580	2.4580	2.8538	2.8538	2.4848	2.4848	4.2648	2.8285	3.9432	3.9432	3.4634	3.4634	4.6512	4.6512	3.4448	3.4448	5.3521	3.9159
C3	1.4379	2.4898		2.4889	3.8040	2.8768	1.4134	2.8413	4.9478	4.2901	1.4506	3.8042	4.2916	2.4597	2.4481	5.1380	2.1891	4.6730	5.3811	3.4512	2.1656	3.9307	5.9172	4.9248	3.4293	6.1986
C4	1.4379	2.4898	2.4889		2.8768	3.8040	2.8413	1.4134	4.2901	4.9478	3.8042	1.4506	2.4597	4.2916	2.4481	5.1380	4.6730	2.1891	3.4512	5.3811	3.9307	2.1656	4.9248	5.9172	3.4293	6.1986
C5	2.4898	1.4379	3.8040	2.8768		2.4889	4.9478	4.2901	1.4134	2.8413	4.2916	2.4597	1.4506	3.8042	5.1380	2.4481	5.3811	3.4512	2.1891	4.6730	5.9172	4.9248	2.1656	3.9307	6.1986	3.4293
C6	2.4898	1.4379	2.8768	3.8040	2.4889		4.2901	4.9478	2.8413	1.4134	2.4597	4.2916	3.8042	1.4506	5.1380	2.4481	3.4512	5.3811	4.6730	2.1891	4.9248	5.9172	3.9307	2.1656	6.1986	3.4293
C7	2.4580	3.7726	1.4134	2.8413	4.9478	4.2901		2.4410	6.2037	5.7033	2.5077	4.2916	5.1226	3.7565	1.4045	6.5136	2.7318	4.9173	6.1881	4.6449	1.0894	3.4264	7.1081	6.3223	2.1602	7.5844
C8	2.4580	3.7726	2.8413	1.4134	4.2901	4.9478	2.4410		5.7033	6.2037	4.2916	2.5077	3.7565	5.1226	1.4045	6.5136	4.9173	2.7318	4.6449	6.1881	3.4264	1.0894	6.3223	7.1081	2.1602	7.5844
C9	3.7726	2.4580	4.9478	4.2901	1.4134	2.8413	6.2037	5.7033		2.4410	5.1226	3.7565	2.5077	4.2916	6.5136	1.4045	6.1881	4.6449	2.7318	4.9173	7.1081	6.3223	1.0894	3.4264	7.5844	2.1602
C10	3.7726	2.4580	4.2901	4.9478	2.8413	1.4134	5.7033	6.2037	2.4410		3.7565	5.1226	4.2916	2.5077	6.5136	1.4045	4.6449	6.1881	4.9173	2.7318	6.3223	7.1081	3.4264	1.0894	7.5844	2.1602
C11	2.4848	2.8538	1.4506	3.8042	4.2916	2.4597	2.5077	4.2916	5.1226	3.7565		4.9691	5.1549	1.3717	3.7891	4.9078	1.0895	5.9345	6.2139	2.1404	2.7335	5.3810	6.1873	4.0988	4.6648	5.8714
C12	2.4848	2.8538	3.8042	1.4506	2.4597	4.2916	4.2916	2.5077	3.7565	5.1226	4.9691		1.3717	5.1549	3.7891	4.9078	5.9345	1.0895	2.1404	6.2139	5.3810	2.7335	4.0988	6.1873	4.6648	5.8714
C13	2.8538	2.4848	4.2916	2.4597	1.4506	3.8042	5.1226	3.7565	2.5077	4.2916	5.1549	1.3717		4.9691	4.9078	3.7891	6.2139	2.1404	1.0895	5.9345	6.1873	4.0988	2.7335	5.3810	5.8714	4.6648
C14	2.8538	2.4848	2.4597	4.2916	3.8042	1.4506	3.7565	5.1226	4.2916	2.5077	1.3717	5.1549	4.9691		4.9078	3.7891	2.1404	6.2139	5.9345	1.0895	4.0988	6.1873	5.3810	2.7335	5.8714	4.6648
C15	2.8285	4.2648	2.4481	2.4481	5.1380	5.1380	1.4045	1.4045	6.5136	6.5136	3.7891	3.7891	4.9078	4.9078		7.0933	4.1302	4.1302	5.8831	5.8831	2.1666	2.1666	7.2754	7.2754	1.0873	8.1806
C16	4.2648	2.8285	5.1380	5.1380	2.4481	2.4481	6.5136	6.5136	1.4045	1.4045	4.9078	4.9078	3.7891	3.7891	7.0933		5.8831	5.8831	4.1302	4.1302	7.2754	7.2754	2.1666	2.1666	8.1806	1.0873
H17	3.4634	3.9432	2.1891	4.6730	5.3811	3.4512	2.7318	4.9173	6.1881	4.6449	1.0895	5.9345	6.2139	2.1404	4.1302	5.8831		6.8485	7.2818	2.4745	2.5045	5.9901	7.2601	4.8062	4.8232	6.7968
H18	3.4634	3.9432	4.6730	2.1891	3.4512	5.3811	4.9173	2.7318	4.6449	6.1881	5.9345	1.0895	2.1404	6.2139	4.1302	5.8831	6.8485		2.4745	7.2818	5.9901	2.5045	4.8062	7.2601	4.8232	6.7968
H19	3.9432	3.4634	5.3811	3.4512	2.1891	4.6730	6.1881	4.6449	2.7318	4.9173	6.2139	2.1404	1.0895	5.9345	5.8831	4.1302	7.2818	2.4745		6.8485	7.2601	4.8062	2.5045	5.9901	6.7968	4.8232
H20	3.9432	3.4634	3.4512	5.3811	4.6730	2.1891	4.6449	6.1881	4.9173	2.7318	2.1404	6.2139	5.9345	1.0895	5.8831	4.1302	2.4745	7.2818	6.8485		4.8062	7.2601	5.9901	2.5045	6.7968	4.8232
H21	3.4448	4.6512	2.1656	3.9307	5.9172	4.9248	1.0894	3.4264	7.1081	6.3223	2.7335	5.3810	6.1873	4.0988	2.1666	7.2754	2.5045	5.9901	7.2601	4.8062		4.3234	8.0583	6.8004	2.4890	8.3199
H22	3.4448	4.6512	3.9307	2.1656	4.9248	5.9172	3.4264	1.0894	6.3223	7.1081	5.3810	2.7335	4.0988	6.1873	2.1666	7.2754	5.9901	2.5045	4.8062	7.2601	4.3234		6.8004	8.0583	2.4890	8.3199
H23	4.6512	3.4448	5.9172	4.9248	2.1656	3.9307	7.1081	6.3223	1.0894	3.4264	6.1873	4.0988	2.7335	5.3810	7.2754	2.1666	7.2601	4.8062	2.5045	5.9901	8.0583	6.8004		4.3234	8.3199	2.4890
H24	4.6512	3.4448	4.9248	5.9172	3.9307	2.1656	6.3223	7.1081	3.4264	1.0894	4.0988	6.1873	5.3810	2.7335	7.2754	2.1666	4.8062	7.2601	5.9901	2.5045	6.8004	8.0583	4.3234		8.3199	2.4890
H25	3.9159	5.3521	3.4293	3.4293	6.1986	6.1986	2.1602	2.1602	7.5844	7.5844	4.6648	4.6648	5.8714	5.8714	1.0873	8.1806	4.8232	4.8232	6.7968	6.7968	2.4890	2.4890	8.3199	8.3199		9.2679
H26	5.3521	3.9159	6.1986	6.1986	3.4293	3.4293	7.5844	7.5844	2.1602	2.1602	5.8714	5.8714	4.6648	4.6648	8.1806	1.0873	6.7968	6.7968	4.8232	4.8232	8.3199	8.3199	2.4890	2.4890	9.2679

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.063	C1	C2	C6	120.063
C1	C3	C7	119.093	C1	C3	C11	118.684
C1	C4	C8	119.093	C1	C4	C12	118.684
C2	C1	C3	120.063	C2	C1	C4	120.063
C2	C5	C9	119.093	C2	C5	C13	118.684
C2	C6	C10	119.093	C2	C6	C14	118.684
C3	C1	C4	119.874	C3	C7	C15	120.630
C3	C7	H21	119.266	C3	C11	C14	121.253
C3	C11	H17	118.343	C4	C8	C15	120.630
C4	C8	H22	119.266	C4	C12	C13	121.253
C4	C12	H18	118.343	C5	C2	C6	119.874
C5	C9	C16	120.630	C5	C9	H23	119.266
C5	C13	C12	121.253	C5	C13	H19	118.343
C6	C10	C16	120.630	C6	C10	H24	119.266
C6	C14	C11	121.253	C6	C14	H20	118.343
C7	C3	C11	122.223	C7	C15	C8	120.681
C7	C15	H25	119.659	C8	C4	C12	122.223
C8	C15	H25	119.659	C9	C5	C13	122.223
C9	C16	C10	120.681	C9	C16	H26	119.659
C10	C6	C14	122.223	C10	C16	H26	119.659
C11	C14	H20	120.404	C12	C13	H19	120.404
C13	C12	H18	120.404	C14	C11	H17	120.404
C15	C7	H21	120.105	C15	C8	H22	120.105
C16	C9	H23	120.105	C16	C10	H24	120.105

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2=FULL/3-21G

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)