CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-613.787331
Energy at 298.15K
HF Energy	-611.763027
Nuclear repulsion energy	965.742885

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3233	3049	0.00
2	A_g	3218	3035	0.00
3	A_g	3205	3022	0.00
4	A_g	1699	1603	0.00
5	A_g	1616	1524	0.00
6	A_g	1467	1383	0.00
7	A_g	1377	1298	0.00
8	A_g	1295	1222	0.00
9	A_g	1188	1120	0.00
10	A_g	1110	1047	0.00
11	A_g	814	768	0.00
12	A_g	601	567	0.00
13	A_g	412	388	0.00
14	A_u	844	795	0.00
15	A_u	805	760	0.00
16	A_u	359	338	0.00
17	A_u	210	198	0.00
18	A_u	142	134	0.00
19	B_1g	814	768	0.00
20	B_1g	753	710	0.00
21	B_1g	444	419	0.00
22	B_1g	235	222	0.00
23	B_1u	3233	3048	51.60
24	B_1u	3205	3022	2.12
25	B_1u	3200	3017	2.02
26	B_1u	1666	1571	5.42
27	B_1u	1517	1431	5.35
28	B_1u	1479	1395	14.20
29	B_1u	1286	1213	4.72
30	B_1u	1134	1069	3.97
31	B_1u	1008	950	0.17
32	B_1u	832	785	3.22
33	B_1u	708	668	0.44
34	B_1u	499	471	0.92
35	B_2g	862	813	0.00
36	B_2g	828	781	0.00
37	B_2g	747	705	0.00
38	B_2g	431	407	0.00
39	B_2g	413	389	0.00
40	B_2g	243	229	0.00
41	B_2g	1049i	990i	0.00
42	B_2u	3218	3035	57.57
43	B_2u	3211	3028	16.57
44	B_2u	1662	1568	7.86
45	B_2u	1552	1463	0.74
46	B_2u	1494	1409	8.75
47	B_2u	1483	1399	0.97
48	B_2u	1261	1189	1.98
49	B_2u	1233	1162	13.76
50	B_2u	1206	1138	0.57
51	B_2u	994	937	0.34
52	B_2u	549	517	2.70
53	B_2u	357	336	1.41
54	B_3g	3211	3028	0.00
55	B_3g	3200	3017	0.00
56	B_3g	1655	1561	0.00
57	B_3g	1563	1474	0.00
58	B_3g	1508	1422	0.00
59	B_3g	1453	1370	0.00
60	B_3g	1275	1202	0.00
61	B_3g	1226	1156	0.00
62	B_3g	1139	1074	0.00
63	B_3g	745	702	0.00
64	B_3g	505	476	0.00
65	B_3g	457	431	0.00
66	B_3u	858	809	3.60
67	B_3u	770	727	155.29
68	B_3u	724	682	3.57
69	B_3u	433	408	1.61
70	B_3u	206	195	7.29
71	B_3u	95	89	0.43
72	B_3u	281i	265i	2.40

Unscaled Zero Point Vibrational Energy (zpe) 43522.0 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 41041.3 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 MP2/6-31G*

A	B	C
0.03370	0.01854	0.01196

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

Geometric Data calculated at MP2/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.711
C2	0.000	-0.711
C3	1.236	1.426
C4	-1.236	1.426
C5	-1.236	-1.426
C6	1.236	-1.426
C7	1.212	2.830
C8	-1.212	2.830
C9	-1.212	-2.830
C10	1.212	-2.830
C11	2.463	0.683
C12	-2.463	0.683
C13	-2.463	-0.683
C14	2.463	-0.683
C15	0.000	3.521
C16	0.000	-3.521
H17	3.403	1.233
H18	-3.403	1.233
H19	-3.403	-1.233
H20	3.403	-1.233
H21	2.153	3.378
H22	-2.153	3.378
H23	-2.153	-3.378
H24	2.153	-3.378
H25	0.000	4.609
H26	0.000	-4.609

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		1.4228	1.4280	1.4280	2.4694	2.4694	2.4406	2.4406	3.7429	3.7429	2.4628	2.4628	2.8300	2.8300	2.8092	4.2320	3.4429	3.4429	3.9195	3.9195	3.4274	3.4274	4.6216	4.6216	3.8972	5.3199
C2	1.4228		2.4694	2.4694	1.4280	1.4280	3.7429	3.7429	2.4406	2.4406	2.8300	2.8300	2.4628	2.4628	4.2320	2.8092	3.9195	3.9195	3.4429	3.4429	4.6216	4.6216	3.4274	3.4274	5.3199	3.8972
C3	1.4280	2.4694		2.4720	3.7749	2.8529	1.4037	2.8215	4.9100	4.2565	1.4343	3.7726	4.2579	2.4402	2.4317	5.0991	2.1758	4.6432	5.3474	3.4307	2.1563	3.9109	5.8796	4.8912	3.4137	6.1603
C4	1.4280	2.4694	2.4720		2.8529	3.7749	2.8215	1.4037	4.2565	4.9100	3.7726	1.4343	2.4402	4.2579	2.4317	5.0991	4.6432	2.1758	3.4307	5.3474	3.9109	2.1563	4.8912	5.8796	3.4137	6.1603
C5	2.4694	1.4280	3.7749	2.8529		2.4720	4.9100	4.2565	1.4037	2.8215	4.2579	2.4402	1.4343	3.7726	5.0991	2.4317	5.3474	3.4307	2.1758	4.6432	5.8796	4.8912	2.1563	3.9109	6.1603	3.4137
C6	2.4694	1.4280	2.8529	3.7749	2.4720		4.2565	4.9100	2.8215	1.4037	2.4402	4.2579	3.7726	1.4343	5.0991	2.4317	3.4307	5.3474	4.6432	2.1758	4.8912	5.8796	3.9109	2.1563	6.1603	3.4137
C7	2.4406	3.7429	1.4037	2.8215	4.9100	4.2565		2.4234	6.1569	5.6599	2.4848	4.2556	5.0835	3.7290	1.3947	6.4651	2.7116	4.8833	6.1486	4.6164	1.0894	3.4093	7.0613	6.2790	2.1521	7.5365
C8	2.4406	3.7429	2.8215	1.4037	4.2565	4.9100	2.4234		5.6599	6.1569	4.2556	2.4848	3.7290	5.0835	1.3947	6.4651	4.8833	2.7116	4.6164	6.1486	3.4093	1.0894	6.2790	7.0613	2.1521	7.5365
C9	3.7429	2.4406	4.9100	4.2565	1.4037	2.8215	6.1569	5.6599		2.4234	5.0835	3.7290	2.4848	4.2556	6.4651	1.3947	6.1486	4.6164	2.7116	4.8833	7.0613	6.2790	1.0894	3.4093	7.5365	2.1521
C10	3.7429	2.4406	4.2565	4.9100	2.8215	1.4037	5.6599	6.1569	2.4234		3.7290	5.0835	4.2556	2.4848	6.4651	1.3947	4.6164	6.1486	4.8833	2.7116	6.2790	7.0613	3.4093	1.0894	7.5365	2.1521
C11	2.4628	2.8300	1.4343	3.7726	4.2579	2.4402	2.4848	4.2556	5.0835	3.7290		4.9253	5.1112	1.3660	3.7572	4.8718	1.0896	5.8915	6.1708	2.1345	2.7127	5.3450	6.1480	4.0728	4.6340	5.8365
C12	2.4628	2.8300	3.7726	1.4343	2.4402	4.2579	4.2556	2.4848	3.7290	5.0835	4.9253		1.3660	5.1112	3.7572	4.8718	5.8915	1.0896	2.1345	6.1708	5.3450	2.7127	4.0728	6.1480	4.6340	5.8365
C13	2.8300	2.4628	4.2579	2.4402	1.4343	3.7726	5.0835	3.7290	2.4848	4.2556	5.1112	1.3660		4.9253	4.8718	3.7572	6.1708	2.1345	1.0896	5.8915	6.1480	4.0728	2.7127	5.3450	5.8365	4.6340
C14	2.8300	2.4628	2.4402	4.2579	3.7726	1.4343	3.7290	5.0835	4.2556	2.4848	1.3660	5.1112	4.9253		4.8718	3.7572	2.1345	6.1708	5.8915	1.0896	4.0728	6.1480	5.3450	2.7127	5.8365	4.6340
C15	2.8092	4.2320	2.4317	2.4317	5.0991	5.0991	1.3947	1.3947	6.4651	6.4651	3.7572	3.7572	4.8718	4.8718		7.0412	4.1005	4.1005	5.8463	5.8463	2.1579	2.1579	7.2269	7.2269	1.0879	8.1291
C16	4.2320	2.8092	5.0991	5.0991	2.4317	2.4317	6.4651	6.4651	1.3947	1.3947	4.8718	4.8718	3.7572	3.7572	7.0412		5.8463	5.8463	4.1005	4.1005	7.2269	7.2269	2.1579	2.1579	8.1291	1.0879
H17	3.4429	3.9195	2.1758	4.6432	5.3474	3.4307	2.7116	4.8833	6.1486	4.6164	1.0896	5.8915	6.1708	2.1345	4.1005	5.8463		6.8063	7.2393	2.4662	2.4826	5.9560	7.2205	4.7775	4.7933	6.7606
H18	3.4429	3.9195	4.6432	2.1758	3.4307	5.3474	4.8833	2.7116	4.6164	6.1486	5.8915	1.0896	2.1345	6.1708	4.1005	5.8463	6.8063		2.4662	7.2393	5.9560	2.4826	4.7775	7.2205	4.7933	6.7606
H19	3.9195	3.4429	5.3474	3.4307	2.1758	4.6432	6.1486	4.6164	2.7116	4.8833	6.1708	2.1345	1.0896	5.8915	5.8463	4.1005	7.2393	2.4662		6.8063	7.2205	4.7775	2.4826	5.9560	6.7606	4.7933
H20	3.9195	3.4429	3.4307	5.3474	4.6432	2.1758	4.6164	6.1486	4.8833	2.7116	2.1345	6.1708	5.8915	1.0896	5.8463	4.1005	2.4662	7.2393	6.8063		4.7775	7.2205	5.9560	2.4826	6.7606	4.7933
H21	3.4274	4.6216	2.1563	3.9109	5.8796	4.8912	1.0894	3.4093	7.0613	6.2790	2.7127	5.3450	6.1480	4.0728	2.1579	7.2269	2.4826	5.9560	7.2205	4.7775		4.3064	8.0118	6.7560	2.4800	8.2717
H22	3.4274	4.6216	3.9109	2.1563	4.8912	5.8796	3.4093	1.0894	6.2790	7.0613	5.3450	2.7127	4.0728	6.1480	2.1579	7.2269	5.9560	2.4826	4.7775	7.2205	4.3064		6.7560	8.0118	2.4800	8.2717
H23	4.6216	3.4274	5.8796	4.8912	2.1563	3.9109	7.0613	6.2790	1.0894	3.4093	6.1480	4.0728	2.7127	5.3450	7.2269	2.1579	7.2205	4.7775	2.4826	5.9560	8.0118	6.7560		4.3064	8.2717	2.4800
H24	4.6216	3.4274	4.8912	5.8796	3.9109	2.1563	6.2790	7.0613	3.4093	1.0894	4.0728	6.1480	5.3450	2.7127	7.2269	2.1579	4.7775	7.2205	5.9560	2.4826	6.7560	8.0118	4.3064		8.2717	2.4800
H25	3.8972	5.3199	3.4137	3.4137	6.1603	6.1603	2.1521	2.1521	7.5365	7.5365	4.6340	4.6340	5.8365	5.8365	1.0879	8.1291	4.7933	4.7933	6.7606	6.7606	2.4800	2.4800	8.2717	8.2717		9.2171
H26	5.3199	3.8972	6.1603	6.1603	3.4137	3.4137	7.5365	7.5365	2.1521	2.1521	5.8365	5.8365	4.6340	4.6340	8.1291	1.0879	6.7606	6.7606	4.7933	4.7933	8.2717	8.2717	2.4800	2.4800	9.2171

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.051	C1	C2	C6	120.051
C1	C3	C7	119.058	C1	C3	C11	118.729
C1	C4	C8	119.058	C1	C4	C12	118.729
C2	C1	C3	120.051	C2	C1	C4	120.051
C2	C5	C9	119.058	C2	C5	C13	118.729
C2	C6	C10	119.058	C2	C6	C14	118.729
C3	C1	C4	119.898	C3	C7	C15	120.675
C3	C7	H21	119.212	C3	C11	C14	121.220
C3	C11	H17	118.458	C4	C8	C15	120.675
C4	C8	H22	119.212	C4	C12	C13	121.220
C4	C12	H18	118.458	C5	C2	C6	119.898
C5	C9	C16	120.675	C5	C9	H23	119.212
C5	C13	C12	121.220	C5	C13	H19	118.458
C6	C10	C16	120.675	C6	C10	H24	119.212
C6	C14	C11	121.220	C6	C14	H20	118.458
C7	C3	C11	122.213	C7	C15	C8	120.635
C7	C15	H25	119.683	C8	C4	C12	122.213
C8	C15	H25	119.683	C9	C5	C13	122.213
C9	C16	C10	120.635	C9	C16	H26	119.683
C10	C6	C14	122.213	C10	C16	H26	119.683
C11	C14	H20	120.321	C12	C13	H19	120.321
C13	C12	H18	120.321	C14	C11	H17	120.321
C15	C7	H21	120.113	C15	C8	H22	120.113
C16	C9	H23	120.113	C16	C10	H24	120.113

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2/6-31G*

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)