CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-613.949084
Energy at 298.15K
HF Energy	-611.782353
Nuclear repulsion energy	967.281541

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3269	3055	0.00
2	A_g	3255	3042	0.00
3	A_g	3241	3029	0.00
4	A_g	1705	1593	0.00
5	A_g	1621	1515	0.00
6	A_g	1471	1374	0.00
7	A_g	1377	1286	0.00
8	A_g	1297	1212	0.00
9	A_g	1185	1108	0.00
10	A_g	1109	1037	0.00
11	A_g	815	761	0.00
12	A_g	602	563	0.00
13	A_g	412	385	0.00
14	A_u	876	819	0.00
15	A_u	832	777	0.00
16	A_u	363	339	0.00
17	A_u	255	238	0.00
18	A_u	145	136	0.00
19	B_1g	840	785	0.00
20	B_1g	769	718	0.00
21	B_1g	453	423	0.00
22	B_1g	237	221	0.00
23	B_1u	3269	3055	54.47
24	B_1u	3242	3029	2.13
25	B_1u	3236	3024	2.33
26	B_1u	1671	1562	4.37
27	B_1u	1522	1422	4.80
28	B_1u	1480	1383	13.32
29	B_1u	1288	1203	3.29
30	B_1u	1133	1059	3.59
31	B_1u	1009	943	0.14
32	B_1u	833	778	2.98
33	B_1u	710	663	0.44
34	B_1u	499	466	0.91
35	B_2g	895	837	0.00
36	B_2g	863	807	0.00
37	B_2g	762	712	0.00
38	B_2g	445	416	0.00
39	B_2g	423	395	0.00
40	B_2g	246	230	0.00
41	B_2g	1050i	981i	0.00
42	B_2u	3255	3042	60.54
43	B_2u	3247	3034	18.10
44	B_2u	1667	1558	6.37
45	B_2u	1557	1454	0.71
46	B_2u	1497	1399	8.32
47	B_2u	1486	1389	0.21
48	B_2u	1263	1180	1.05
49	B_2u	1228	1147	13.16
50	B_2u	1202	1123	0.37
51	B_2u	995	930	0.37
52	B_2u	549	513	2.67
53	B_2u	357	333	1.33
54	B_3g	3248	3035	0.00
55	B_3g	3236	3024	0.00
56	B_3g	1660	1551	0.00
57	B_3g	1568	1465	0.00
58	B_3g	1511	1411	0.00
59	B_3g	1457	1362	0.00
60	B_3g	1277	1193	0.00
61	B_3g	1222	1142	0.00
62	B_3g	1140	1065	0.00
63	B_3g	746	697	0.00
64	B_3g	505	472	0.00
65	B_3g	458	428	0.00
66	B_3u	890	831	1.58
67	B_3u	785	734	137.78
68	B_3u	737	689	4.46
69	B_3u	439	410	1.23
70	B_3u	209	195	6.51
71	B_3u	96	90	0.37
72	B_3u	247i	231i	1.81

Unscaled Zero Point Vibrational Energy (zpe) 43921.9 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 41040.6 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 MP2=FULL/6-31G**

A	B	C
0.03380	0.01860	0.01200

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.710
C2	0.000	-0.710
C3	1.235	1.424
C4	-1.235	1.424
C5	-1.235	-1.424
C6	1.235	-1.424
C7	1.210	2.826
C8	-1.210	2.826
C9	-1.210	-2.826
C10	1.210	-2.826
C11	2.459	0.683
C12	-2.459	0.683
C13	-2.459	-0.683
C14	2.459	-0.683
C15	0.000	3.516
C16	0.000	-3.516
H17	3.395	1.229
H18	-3.395	1.229
H19	-3.395	-1.229
H20	3.395	-1.229
H21	2.147	3.371
H22	-2.147	3.371
H23	-2.147	-3.371
H24	2.147	-3.371
H25	0.000	4.598
H26	0.000	-4.598

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		1.4200	1.4265	1.4265	2.4658	2.4658	2.4378	2.4378	3.7376	3.7376	2.4593	2.4593	2.8261	2.8261	2.8062	4.2262	3.4345	3.4345	3.9096	3.9096	3.4188	3.4188	4.6109	4.6109	3.8884	5.3084
C2	1.4200		2.4658	2.4658	1.4265	1.4265	3.7376	3.7376	2.4378	2.4378	2.8261	2.8261	2.4593	2.4593	4.2262	2.8062	3.9096	3.9096	3.4345	3.4345	4.6109	4.6109	3.4188	3.4188	5.3084	3.8884
C3	1.4265	2.4658		2.4696	3.7701	2.8486	1.4023	2.8182	4.9036	4.2508	1.4315	3.7676	4.2525	2.4368	2.4291	5.0925	2.1692	4.6341	5.3362	3.4213	2.1495	3.9017	5.8675	4.8810	3.4058	6.1480
C4	1.4265	2.4658	2.4696		2.8486	3.7701	2.8182	1.4023	4.2508	4.9036	3.7676	1.4315	2.4368	4.2525	2.4291	5.0925	4.6341	2.1692	3.4213	5.3362	3.9017	2.1495	4.8810	5.8675	3.4058	6.1480
C5	2.4658	1.4265	3.7701	2.8486		2.4696	4.9036	4.2508	1.4023	2.8182	4.2525	2.4368	1.4315	3.7676	5.0925	2.4291	5.3362	3.4213	2.1692	4.6341	5.8675	4.8810	2.1495	3.9017	6.1480	3.4058
C6	2.4658	1.4265	2.8486	3.7701	2.4696		4.2508	4.9036	2.8182	1.4023	2.4368	4.2525	3.7676	1.4315	5.0925	2.4291	3.4213	5.3362	4.6341	2.1692	4.8810	5.8675	3.9017	2.1495	6.1480	3.4058
C7	2.4378	3.7376	1.4023	2.8182	4.9036	4.2508		2.4199	6.1489	5.6528	2.4812	4.2494	5.0769	3.7247	1.3928	6.4570	2.7070	4.8744	6.1360	4.6063	1.0835	3.4006	7.0478	6.2675	2.1457	7.5227
C8	2.4378	3.7376	2.8182	1.4023	4.2508	4.9036	2.4199		5.6528	6.1489	4.2494	2.4812	3.7247	5.0769	1.3928	6.4570	4.8744	2.7070	4.6063	6.1360	3.4006	1.0835	6.2675	7.0478	2.1457	7.5227
C9	3.7376	2.4378	4.9036	4.2508	1.4023	2.8182	6.1489	5.6528		2.4199	5.0769	3.7247	2.4812	4.2494	6.4570	1.3928	6.1360	4.6063	2.7070	4.8744	7.0478	6.2675	1.0835	3.4006	7.5227	2.1457
C10	3.7376	2.4378	4.2508	4.9036	2.8182	1.4023	5.6528	6.1489	2.4199		3.7247	5.0769	4.2494	2.4812	6.4570	1.3928	4.6063	6.1360	4.8744	2.7070	6.2675	7.0478	3.4006	1.0835	7.5227	2.1457
C11	2.4593	2.8261	1.4315	3.7676	4.2525	2.4368	2.4812	4.2494	5.0769	3.7247		4.9182	5.1042	1.3652	3.7519	4.8659	1.0837	5.8797	6.1584	2.1281	2.7062	5.3329	6.1355	4.0653	4.6239	5.8255
C12	2.4593	2.8261	3.7676	1.4315	2.4368	4.2525	4.2494	2.4812	3.7247	5.0769	4.9182		1.3652	5.1042	3.7519	4.8659	5.8797	1.0837	2.1281	6.1584	5.3329	2.7062	4.0653	6.1355	4.6239	5.8255
C13	2.8261	2.4593	4.2525	2.4368	1.4315	3.7676	5.0769	3.7247	2.4812	4.2494	5.1042	1.3652		4.9182	4.8659	3.7519	6.1584	2.1281	1.0837	5.8797	6.1355	4.0653	2.7062	5.3329	5.8255	4.6239
C14	2.8261	2.4593	2.4368	4.2525	3.7676	1.4315	3.7247	5.0769	4.2494	2.4812	1.3652	5.1042	4.9182		4.8659	3.7519	2.1281	6.1584	5.8797	1.0837	4.0653	6.1355	5.3329	2.7062	5.8255	4.6239
C15	2.8062	4.2262	2.4291	2.4291	5.0925	5.0925	1.3928	1.3928	6.4570	6.4570	3.7519	3.7519	4.8659	4.8659		7.0324	4.0939	4.0939	5.8344	5.8344	2.1517	2.1517	7.2138	7.2138	1.0822	8.1146
C16	4.2262	2.8062	5.0925	5.0925	2.4291	2.4291	6.4570	6.4570	1.3928	1.3928	4.8659	4.8659	3.7519	3.7519	7.0324		5.8344	5.8344	4.0939	4.0939	7.2138	7.2138	2.1517	2.1517	8.1146	1.0822
H17	3.4345	3.9096	2.1692	4.6341	5.3362	3.4213	2.7070	4.8744	6.1360	4.6063	1.0837	5.8797	6.1584	2.1281	4.0939	5.8344		6.7903	7.2213	2.4573	2.4793	5.9415	7.2019	4.7658	4.7836	6.7440
H18	3.4345	3.9096	4.6341	2.1692	3.4213	5.3362	4.8744	2.7070	4.6063	6.1360	5.8797	1.0837	2.1281	6.1584	4.0939	5.8344	6.7903		2.4573	7.2213	5.9415	2.4793	4.7658	7.2019	4.7836	6.7440
H19	3.9096	3.4345	5.3362	3.4213	2.1692	4.6341	6.1360	4.6063	2.7070	4.8744	6.1584	2.1281	1.0837	5.8797	5.8344	4.0939	7.2213	2.4573		6.7903	7.2019	4.7658	2.4793	5.9415	6.7440	4.7836
H20	3.9096	3.4345	3.4213	5.3362	4.6341	2.1692	4.6063	6.1360	4.8744	2.7070	2.1281	6.1584	5.8797	1.0837	5.8344	4.0939	2.4573	7.2213	6.7903		4.7658	7.2019	5.9415	2.4793	6.7440	4.7836
H21	3.4188	4.6109	2.1495	3.9017	5.8675	4.8810	1.0835	3.4006	7.0478	6.2675	2.7062	5.3329	6.1355	4.0653	2.1517	7.2138	2.4793	5.9415	7.2019	4.7658		4.2936	7.9926	6.7414	2.4730	8.2532
H22	3.4188	4.6109	3.9017	2.1495	4.8810	5.8675	3.4006	1.0835	6.2675	7.0478	5.3329	2.7062	4.0653	6.1355	2.1517	7.2138	5.9415	2.4793	4.7658	7.2019	4.2936		6.7414	7.9926	2.4730	8.2532
H23	4.6109	3.4188	5.8675	4.8810	2.1495	3.9017	7.0478	6.2675	1.0835	3.4006	6.1355	4.0653	2.7062	5.3329	7.2138	2.1517	7.2019	4.7658	2.4793	5.9415	7.9926	6.7414		4.2936	8.2532	2.4730
H24	4.6109	3.4188	4.8810	5.8675	3.9017	2.1495	6.2675	7.0478	3.4006	1.0835	4.0653	6.1355	5.3329	2.7062	7.2138	2.1517	4.7658	7.2019	5.9415	2.4793	6.7414	7.9926	4.2936		8.2532	2.4730
H25	3.8884	5.3084	3.4058	3.4058	6.1480	6.1480	2.1457	2.1457	7.5227	7.5227	4.6239	4.6239	5.8255	5.8255	1.0822	8.1146	4.7836	4.7836	6.7440	6.7440	2.4730	2.4730	8.2532	8.2532		9.1968
H26	5.3084	3.8884	6.1480	6.1480	3.4058	3.4058	7.5227	7.5227	2.1457	2.1457	5.8255	5.8255	4.6239	4.6239	8.1146	1.0822	6.7440	6.7440	4.7836	4.7836	8.2532	8.2532	2.4730	2.4730	9.1968

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.050	C1	C2	C6	120.050
C1	C3	C7	119.034	C1	C3	C11	118.742
C1	C4	C8	119.034	C1	C4	C12	118.742
C2	C1	C3	120.050	C2	C1	C4	120.050
C2	C5	C9	119.034	C2	C5	C13	118.742
C2	C6	C10	119.034	C2	C6	C14	118.742
C3	C1	C4	119.900	C3	C7	C15	120.705
C3	C7	H21	119.142	C3	C11	C14	121.208
C3	C11	H17	118.535	C4	C8	C15	120.705
C4	C8	H22	119.142	C4	C12	C13	121.208
C4	C12	H18	118.535	C5	C2	C6	119.900
C5	C9	C16	120.705	C5	C9	H23	119.142
C5	C13	C12	121.208	C5	C13	H19	118.535
C6	C10	C16	120.705	C6	C10	H24	119.142
C6	C14	C11	121.208	C6	C14	H20	118.535
C7	C3	C11	122.224	C7	C15	C8	120.622
C7	C15	H25	119.689	C8	C4	C12	122.224
C8	C15	H25	119.689	C9	C5	C13	122.224
C9	C16	C10	120.622	C9	C16	H26	119.689
C10	C6	C14	122.224	C10	C16	H26	119.689
C11	C14	H20	120.257	C12	C13	H19	120.257
C13	C12	H18	120.257	C14	C11	H17	120.257
C15	C7	H21	120.154	C15	C8	H22	120.154
C16	C9	H23	120.154	C16	C10	H24	120.154

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)