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	-613.868559
Energy at 298.15K
HF Energy	-611.763574
Nuclear repulsion energy	966.796385

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	3234	3048	0.00
2	A_g	3220	3034	0.00
3	A_g	3206	3021	0.00
4	A_g	1702	1604	0.00
5	A_g	1619	1525	0.00
6	A_g	1469	1384	0.00
7	A_g	1379	1299	0.00
8	A_g	1298	1223	0.00
9	A_g	1190	1121	0.00
10	A_g	1112	1048	0.00
11	A_g	816	769	0.00
12	A_g	602	567	0.00
13	A_g	413	389	0.00
14	A_u	852	803	0.00
15	A_u	815	768	0.00
16	A_u	367	346	0.00
17	A_u	280	264	0.00
18	A_u	146	138	0.00
19	B_1g	824	777	0.00
20	B_1g	762	718	0.00
21	B_1g	459	432	0.00
22	B_1g	238	224	0.00
23	B_1u	3234	3047	51.04
24	B_1u	3207	3021	2.16
25	B_1u	3201	3016	1.97
26	B_1u	1669	1572	5.53
27	B_1u	1520	1432	5.25
28	B_1u	1481	1395	14.37
29	B_1u	1288	1214	4.84
30	B_1u	1136	1070	4.05
31	B_1u	1010	952	0.17
32	B_1u	834	786	3.22
33	B_1u	710	669	0.44
34	B_1u	501	472	0.93
35	B_2g	872	821	0.00
36	B_2g	838	789	0.00
37	B_2g	754	711	0.00
38	B_2g	451	425	0.00
39	B_2g	429	404	0.00
40	B_2g	248	233	0.00
41	B_2g	1002i	944i	0.00
42	B_2u	3220	3034	56.99
43	B_2u	3212	3026	16.67
44	B_2u	1665	1569	7.91
45	B_2u	1554	1464	0.74
46	B_2u	1496	1410	9.14
47	B_2u	1485	1400	0.69
48	B_2u	1263	1190	1.98
49	B_2u	1235	1163	13.93
50	B_2u	1208	1138	0.55
51	B_2u	996	938	0.34
52	B_2u	550	518	2.71
53	B_2u	357	337	1.42
54	B_3g	3212	3027	0.00
55	B_3g	3201	3016	0.00
56	B_3g	1658	1562	0.00
57	B_3g	1566	1476	0.00
58	B_3g	1510	1422	0.00
59	B_3g	1456	1371	0.00
60	B_3g	1277	1203	0.00
61	B_3g	1228	1157	0.00
62	B_3g	1141	1075	0.00
63	B_3g	747	703	0.00
64	B_3g	506	477	0.00
65	B_3g	458	432	0.00
66	B_3u	866	816	3.46
67	B_3u	778	733	154.50
68	B_3u	730	688	4.66
69	B_3u	443	418	1.54
70	B_3u	210	198	7.26
71	B_3u	96	91	0.41
72	B_3u	179i	169i	2.25

Unscaled Zero Point Vibrational Energy (zpe) 43765.4 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 41235.8 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
0.03377	0.01858	0.01199

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	1.425
C4	-1.235	1.425
C5	-1.235	-1.425
C6	1.235	-1.425
C7	1.210	2.827
C8	-1.210	2.827
C9	-1.210	-2.827
C10	1.210	-2.827
C11	2.459	0.683
C12	-2.459	0.683
C13	-2.459	-0.683
C14	2.459	-0.683
C15	0.000	3.517
C16	0.000	-3.517
H17	3.401	1.231
H18	-3.401	1.231
H19	-3.401	-1.231
H20	3.401	-1.231
H21	2.151	3.375
H22	-2.151	3.375
H23	-2.151	-3.375
H24	2.151	-3.375
H25	0.000	4.605
H26	0.000	-4.605

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		1.4202	1.4269	1.4269	2.4663	2.4663	2.4384	2.4384	3.7384	3.7384	2.4596	2.4596	2.8264	2.8264	2.8069	4.2271	3.4402	3.4402	3.9155	3.9155	3.4248	3.4248	4.6169	4.6169	3.8945	5.3147
C2	1.4202		2.4663	2.4663	1.4269	1.4269	3.7384	3.7384	2.4384	2.4384	2.8264	2.8264	2.4596	2.4596	4.2271	2.8069	3.9155	3.9155	3.4402	3.4402	4.6169	4.6169	3.4248	3.4248	5.3147	3.8945
C3	1.4269	2.4663		2.4700	3.7709	2.8494	1.4026	2.8188	4.9047	4.2518	1.4317	3.7682	4.2532	2.4373	2.4296	5.0937	2.1742	4.6396	5.3423	3.4265	2.1548	3.9077	5.8740	4.8864	3.4114	6.1545
C4	1.4269	2.4663	2.4700		2.8494	3.7709	2.8188	1.4026	4.2518	4.9047	3.7682	1.4317	2.4373	4.2532	2.4296	5.0937	4.6396	2.1742	3.4265	5.3423	3.9077	2.1548	4.8864	5.8740	3.4114	6.1545
C5	2.4663	1.4269	3.7709	2.8494		2.4700	4.9047	4.2518	1.4026	2.8188	4.2532	2.4373	1.4317	3.7682	5.0937	2.4296	5.3423	3.4265	2.1742	4.6396	5.8740	4.8864	2.1548	3.9077	6.1545	3.4114
C6	2.4663	1.4269	2.8494	3.7709	2.4700		4.2518	4.9047	2.8188	1.4026	2.4373	4.2532	3.7682	1.4317	5.0937	2.4296	3.4265	5.3423	4.6396	2.1742	4.8864	5.8740	3.9077	2.1548	6.1545	3.4114
C7	2.4384	3.7384	1.4026	2.8188	4.9047	4.2518		2.4204	6.1503	5.6541	2.4816	4.2502	5.0778	3.7254	1.3931	6.4584	2.7103	4.8792	6.1421	4.6113	1.0890	3.4058	7.0544	6.2730	2.1505	7.5296
C8	2.4384	3.7384	2.8188	1.4026	4.2518	4.9047	2.4204		5.6541	6.1503	4.2502	2.4816	3.7254	5.0778	1.3931	6.4584	4.8792	2.7103	4.6113	6.1421	3.4058	1.0890	6.2730	7.0544	2.1505	7.5296
C9	3.7384	2.4384	4.9047	4.2518	1.4026	2.8188	6.1503	5.6541		2.4204	5.0778	3.7254	2.4816	4.2502	6.4584	1.3931	6.1421	4.6113	2.7103	4.8792	7.0544	6.2730	1.0890	3.4058	7.5296	2.1505
C10	3.7384	2.4384	4.2518	4.9047	2.8188	1.4026	5.6541	6.1503	2.4204		3.7254	5.0778	4.2502	2.4816	6.4584	1.3931	4.6113	6.1421	4.8792	2.7103	6.2730	7.0544	3.4058	1.0890	7.5296	2.1505
C11	2.4596	2.8264	1.4317	3.7682	4.2532	2.4373	2.4816	4.2502	5.0778	3.7254		4.9188	5.1048	1.3655	3.7526	4.8669	1.0891	5.8855	6.1645	2.1325	2.7099	5.3391	6.1419	4.0694	4.6293	5.8314
C12	2.4596	2.8264	3.7682	1.4317	2.4373	4.2532	4.2502	2.4816	3.7254	5.0778	4.9188		1.3655	5.1048	3.7526	4.8669	5.8855	1.0891	2.1325	6.1645	5.3391	2.7099	4.0694	6.1419	4.6293	5.8314
C13	2.8264	2.4596	4.2532	2.4373	1.4317	3.7682	5.0778	3.7254	2.4816	4.2502	5.1048	1.3655		4.9188	4.8669	3.7526	6.1645	2.1325	1.0891	5.8855	6.1419	4.0694	2.7099	5.3391	5.8314	4.6293
C14	2.8264	2.4596	2.4373	4.2532	3.7682	1.4317	3.7254	5.0778	4.2502	2.4816	1.3655	5.1048	4.9188		4.8669	3.7526	2.1325	6.1645	5.8855	1.0891	4.0694	6.1419	5.3391	2.7099	5.8314	4.6293
C15	2.8069	4.2271	2.4296	2.4296	5.0937	5.0937	1.3931	1.3931	6.4584	6.4584	3.7526	3.7526	4.8669	4.8669		7.0340	4.0976	4.0976	5.8400	5.8400	2.1559	2.1559	7.2200	7.2200	1.0876	8.1217
C16	4.2271	2.8069	5.0937	5.0937	2.4296	2.4296	6.4584	6.4584	1.3931	1.3931	4.8669	4.8669	3.7526	3.7526	7.0340		5.8400	5.8400	4.0976	4.0976	7.2200	7.2200	2.1559	2.1559	8.1217	1.0876
H17	3.4402	3.9155	2.1742	4.6396	5.3423	3.4265	2.7103	4.8792	6.1421	4.6113	1.0891	5.8855	6.1645	2.1325	4.0976	5.8400		6.8011	7.2329	2.4616	2.4816	5.9514	7.2136	4.7723	4.7902	6.7540
H18	3.4402	3.9155	4.6396	2.1742	3.4265	5.3423	4.8792	2.7103	4.6113	6.1421	5.8855	1.0891	2.1325	6.1645	4.0976	5.8400	6.8011		2.4616	7.2329	5.9514	2.4816	4.7723	7.2136	4.7902	6.7540
H19	3.9155	3.4402	5.3423	3.4265	2.1742	4.6396	6.1421	4.6113	2.7103	4.8792	6.1645	2.1325	1.0891	5.8855	5.8400	4.0976	7.2329	2.4616		6.8011	7.2136	4.7723	2.4816	5.9514	6.7540	4.7902
H20	3.9155	3.4402	3.4265	5.3423	4.6396	2.1742	4.6113	6.1421	4.8792	2.7103	2.1325	6.1645	5.8855	1.0891	5.8400	4.0976	2.4616	7.2329	6.8011		4.7723	7.2136	5.9514	2.4816	6.7540	4.7902
H21	3.4248	4.6169	2.1548	3.9077	5.8740	4.8864	1.0890	3.4058	7.0544	6.2730	2.7099	5.3391	6.1419	4.0694	2.1559	7.2200	2.4816	5.9514	7.2136	4.7723		4.3025	8.0046	6.7500	2.4779	8.2645
H22	3.4248	4.6169	3.9077	2.1548	4.8864	5.8740	3.4058	1.0890	6.2730	7.0544	5.3391	2.7099	4.0694	6.1419	2.1559	7.2200	5.9514	2.4816	4.7723	7.2136	4.3025		6.7500	8.0046	2.4779	8.2645
H23	4.6169	3.4248	5.8740	4.8864	2.1548	3.9077	7.0544	6.2730	1.0890	3.4058	6.1419	4.0694	2.7099	5.3391	7.2200	2.1559	7.2136	4.7723	2.4816	5.9514	8.0046	6.7500		4.3025	8.2645	2.4779
H24	4.6169	3.4248	4.8864	5.8740	3.9077	2.1548	6.2730	7.0544	3.4058	1.0890	4.0694	6.1419	5.3391	2.7099	7.2200	2.1559	4.7723	7.2136	5.9514	2.4816	6.7500	8.0046	4.3025		8.2645	2.4779
H25	3.8945	5.3147	3.4114	3.4114	6.1545	6.1545	2.1505	2.1505	7.5296	7.5296	4.6293	4.6293	5.8314	5.8314	1.0876	8.1217	4.7902	4.7902	6.7540	6.7540	2.4779	2.4779	8.2645	8.2645		9.2093
H26	5.3147	3.8945	6.1545	6.1545	3.4114	3.4114	7.5296	7.5296	2.1505	2.1505	5.8314	5.8314	4.6293	4.6293	8.1217	1.0876	6.7540	6.7540	4.7902	4.7902	8.2645	8.2645	2.4779	2.4779	9.2093

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.054	C1	C2	C6	120.054
C1	C3	C7	119.040	C1	C3	C11	118.730
C1	C4	C8	119.040	C1	C4	C12	118.730
C2	C1	C3	120.054	C2	C1	C4	120.054
C2	C5	C9	119.040	C2	C5	C13	118.730
C2	C6	C10	119.040	C2	C6	C14	118.730
C3	C1	C4	119.891	C3	C7	C15	120.704
C3	C7	H21	119.198	C3	C11	C14	121.215
C3	C11	H17	118.570	C4	C8	C15	120.704
C4	C8	H22	119.198	C4	C12	C13	121.215
C4	C12	H18	118.570	C5	C2	C6	119.891
C5	C9	C16	120.704	C5	C9	H23	119.198
C5	C13	C12	121.215	C5	C13	H19	118.570
C6	C10	C16	120.704	C6	C10	H24	119.198
C6	C14	C11	121.215	C6	C14	H20	118.570
C7	C3	C11	122.230	C7	C15	C8	120.620
C7	C15	H25	119.690	C8	C4	C12	122.230
C8	C15	H25	119.690	C9	C5	C13	122.230
C9	C16	C10	120.620	C9	C16	H26	119.690
C10	C6	C14	122.230	C10	C16	H26	119.690
C11	C14	H20	120.215	C12	C13	H19	120.215
C13	C12	H18	120.215	C14	C11	H17	120.215
C15	C7	H21	120.097	C15	C8	H22	120.097
C16	C9	H23	120.097	C16	C10	H24	120.097

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)