CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-614.280163
Energy at 298.15K
HF Energy	-611.862328
Nuclear repulsion energy	965.225837

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3049	0.00
2	A_g	3206	3036	0.00
3	A_g	3191	3023	0.00
4	A_g	1682	1593	0.00
5	A_g	1597	1512	0.00
6	A_g	1455	1378	0.00
7	A_g	1362	1290	0.00
8	A_g	1283	1215	0.00
9	A_g	1172	1110	0.00
10	A_g	1096	1038	0.00
11	A_g	809	766	0.00
12	A_g	597	566	0.00
13	A_g	410	388	0.00
14	A_u	807	764	0.00
15	A_u	773	732	0.00
16	A_u	343	325	0.00
17	A_u	142	135	0.00
18	A_u	371i	352i	0.00
19	B_1g	783	741	0.00
20	B_1g	729	690	0.00
21	B_1g	422	399	0.00
22	B_1g	230	218	0.00
23	B_1u	3219	3048	56.46
24	B_1u	3192	3023	1.86
25	B_1u	3186	3018	2.67
26	B_1u	1648	1561	5.93
27	B_1u	1504	1424	7.30
28	B_1u	1461	1384	12.83
29	B_1u	1273	1206	5.44
30	B_1u	1119	1060	5.68
31	B_1u	1002	949	0.12
32	B_1u	826	782	3.50
33	B_1u	704	667	0.76
34	B_1u	496	470	1.04
35	B_2g	824	780	0.00
36	B_2g	786	744	0.00
37	B_2g	725	686	0.00
38	B_2g	387	367	0.00
39	B_2g	339	322	0.00
40	B_2g	231	219	0.00
41	B_2g	1441i	1365i	0.00
42	B_2u	3205	3036	63.46
43	B_2u	3198	3029	19.43
44	B_2u	1643	1556	7.87
45	B_2u	1535	1454	0.17
46	B_2u	1491	1413	8.55
47	B_2u	1467	1389	2.81
48	B_2u	1249	1183	2.51
49	B_2u	1217	1153	15.81
50	B_2u	1187	1124	0.29
51	B_2u	985	933	0.08
52	B_2u	546	517	2.60
53	B_2u	355	336	1.60
54	B_3g	3198	3029	0.00
55	B_3g	3186	3018	0.00
56	B_3g	1639	1552	0.00
57	B_3g	1546	1464	0.00
58	B_3g	1499	1420	0.00
59	B_3g	1435	1359	0.00
60	B_3g	1263	1196	0.00
61	B_3g	1209	1145	0.00
62	B_3g	1128	1069	0.00
63	B_3g	741	702	0.00
64	B_3g	503	476	0.00
65	B_3g	455	431	0.00
66	B_3u	823	779	6.38
67	B_3u	751	711	178.60
68	B_3u	703	666	3.53
69	B_3u	411	389	1.94
70	B_3u	205	194	11.82
71	B_3u	93	88	0.66
72	B_3u	564i	534i	1.23

Unscaled Zero Point Vibrational Energy (zpe) 42358.5 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 40117.7 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 MP2=FULL/6-311G*

A	B	C
0.03367	0.01852	0.01195

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.711
C2	0.000	-0.711
C3	1.237	1.427
C4	-1.237	1.427
C5	-1.237	-1.427
C6	1.237	-1.427
C7	1.212	2.832
C8	-1.212	2.832
C9	-1.212	-2.832
C10	1.212	-2.832
C11	2.463	0.684
C12	-2.463	0.684
C13	-2.463	-0.684
C14	2.463	-0.684
C15	0.000	3.524
C16	0.000	-3.524
H17	3.405	1.231
H18	-3.405	1.231
H19	-3.405	-1.231
H20	3.405	-1.231
H21	2.153	3.380
H22	-2.153	3.380
H23	-2.153	-3.380
H24	2.153	-3.380
H25	0.000	4.611
H26	0.000	-4.611

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		1.4218	1.4294	1.4294	2.4699	2.4699	2.4433	2.4433	3.7447	3.7447	2.4635	2.4635	2.8309	2.8309	2.8129	4.2347	3.4443	3.4443	3.9195	3.9195	3.4291	3.4291	4.6228	4.6228	3.9001	5.3219
C2	1.4218		2.4699	2.4699	1.4294	1.4294	3.7447	3.7447	2.4433	2.4433	2.8309	2.8309	2.4635	2.4635	4.2347	2.8129	3.9195	3.9195	3.4443	3.4443	4.6228	4.6228	3.4291	3.4291	5.3219	3.9001
C3	1.4294	2.4699		2.4743	3.7770	2.8537	1.4055	2.8240	4.9132	4.2591	1.4335	3.7742	4.2603	2.4414	2.4347	5.1029	2.1766	4.6462	5.3489	3.4295	2.1571	3.9124	5.8820	4.8932	3.4160	6.1633
C4	1.4294	2.4699	2.4743		2.8537	3.7770	2.8240	1.4055	4.2591	4.9132	3.7742	1.4335	2.4414	4.2603	2.4347	5.1029	4.6462	2.1766	3.4295	5.3489	3.9124	2.1571	4.8932	5.8820	3.4160	6.1633
C5	2.4699	1.4294	3.7770	2.8537		2.4743	4.9132	4.2591	1.4055	2.8240	4.2603	2.4414	1.4335	3.7742	5.1029	2.4347	5.3489	3.4295	2.1766	4.6462	5.8820	4.8932	2.1571	3.9124	6.1633	3.4160
C6	2.4699	1.4294	2.8537	3.7770	2.4743		4.2591	4.9132	2.8240	1.4055	2.4414	4.2603	3.7742	1.4335	5.1029	2.4347	3.4295	5.3489	4.6462	2.1766	4.8932	5.8820	3.9124	2.1571	6.1633	3.4160
C7	2.4433	3.7447	1.4055	2.8240	4.9132	4.2591		2.4248	6.1614	5.6642	2.4856	4.2573	5.0868	3.7322	1.3958	6.4705	2.7151	4.8871	6.1502	4.6166	1.0885	3.4097	7.0650	6.2828	2.1527	7.5412
C8	2.4433	3.7447	2.8240	1.4055	4.2591	4.9132	2.4248		5.6642	6.1614	4.2573	2.4856	3.7322	5.0868	1.3958	6.4705	4.8871	2.7151	4.6166	6.1502	3.4097	1.0885	6.2828	7.0650	2.1527	7.5412
C9	3.7447	2.4433	4.9132	4.2591	1.4055	2.8240	6.1614	5.6642		2.4248	5.0868	3.7322	2.4856	4.2573	6.4705	1.3958	6.1502	4.6166	2.7151	4.8871	7.0650	6.2828	1.0885	3.4097	7.5412	2.1527
C10	3.7447	2.4433	4.2591	4.9132	2.8240	1.4055	5.6642	6.1614	2.4248		3.7322	5.0868	4.2573	2.4856	6.4705	1.3958	4.6166	6.1502	4.8871	2.7151	6.2828	7.0650	3.4097	1.0885	7.5412	2.1527
C11	2.4635	2.8309	1.4335	3.7742	4.2603	2.4414	2.4856	4.2573	5.0868	3.7322		4.9266	5.1132	1.3684	3.7591	4.8760	1.0887	5.8936	6.1727	2.1339	2.7135	5.3457	6.1504	4.0760	4.6354	5.8401
C12	2.4635	2.8309	3.7742	1.4335	2.4414	4.2603	4.2573	2.4856	3.7322	5.0868	4.9266		1.3684	5.1132	3.7591	4.8760	5.8936	1.0887	2.1339	6.1727	5.3457	2.7135	4.0760	6.1504	4.6354	5.8401
C13	2.8309	2.4635	4.2603	2.4414	1.4335	3.7742	5.0868	3.7322	2.4856	4.2573	5.1132	1.3684		4.9266	4.8760	3.7591	6.1727	2.1339	1.0887	5.8936	6.1504	4.0760	2.7135	5.3457	5.8401	4.6354
C14	2.8309	2.4635	2.4414	4.2603	3.7742	1.4335	3.7322	5.0868	4.2573	2.4856	1.3684	5.1132	4.9266		4.8760	3.7591	2.1339	6.1727	5.8936	1.0887	4.0760	6.1504	5.3457	2.7135	5.8401	4.6354
C15	2.8129	4.2347	2.4347	2.4347	5.1029	5.1029	1.3958	1.3958	6.4705	6.4705	3.7591	3.7591	4.8760	4.8760		7.0476	4.1050	4.1050	5.8479	5.8479	2.1578	2.1578	7.2316	7.2316	1.0872	8.1348
C16	4.2347	2.8129	5.1029	5.1029	2.4347	2.4347	6.4705	6.4705	1.3958	1.3958	4.8760	4.8760	3.7591	3.7591	7.0476		5.8479	5.8479	4.1050	4.1050	7.2316	7.2316	2.1578	2.1578	8.1348	1.0872
H17	3.4443	3.9195	2.1766	4.6462	5.3489	3.4295	2.7151	4.8871	6.1502	4.6166	1.0887	5.8936	6.1727	2.1339	4.1050	5.8479		6.8097	7.2409	2.4614	2.4872	5.9589	7.2213	4.7775	4.7979	6.7615
H18	3.4443	3.9195	4.6462	2.1766	3.4295	5.3489	4.8871	2.7151	4.6166	6.1502	5.8936	1.0887	2.1339	6.1727	4.1050	5.8479	6.8097		2.4614	7.2409	5.9589	2.4872	4.7775	7.2213	4.7979	6.7615
H19	3.9195	3.4443	5.3489	3.4295	2.1766	4.6462	6.1502	4.6166	2.7151	4.8871	6.1727	2.1339	1.0887	5.8936	5.8479	4.1050	7.2409	2.4614		6.8097	7.2213	4.7775	2.4872	5.9589	6.7615	4.7979
H20	3.9195	3.4443	3.4295	5.3489	4.6462	2.1766	4.6166	6.1502	4.8871	2.7151	2.1339	6.1727	5.8936	1.0887	5.8479	4.1050	2.4614	7.2409	6.8097		4.7775	7.2213	5.9589	2.4872	6.7615	4.7979
H21	3.4291	4.6228	2.1571	3.9124	5.8820	4.8932	1.0885	3.4097	7.0650	6.2828	2.7135	5.3457	6.1504	4.0760	2.1578	7.2316	2.4872	5.9589	7.2213	4.7775		4.3060	8.0147	6.7598	2.4801	8.2758
H22	3.4291	4.6228	3.9124	2.1571	4.8932	5.8820	3.4097	1.0885	6.2828	7.0650	5.3457	2.7135	4.0760	6.1504	2.1578	7.2316	5.9589	2.4872	4.7775	7.2213	4.3060		6.7598	8.0147	2.4801	8.2758
H23	4.6228	3.4291	5.8820	4.8932	2.1571	3.9124	7.0650	6.2828	1.0885	3.4097	6.1504	4.0760	2.7135	5.3457	7.2316	2.1578	7.2213	4.7775	2.4872	5.9589	8.0147	6.7598		4.3060	8.2758	2.4801
H24	4.6228	3.4291	4.8932	5.8820	3.9124	2.1571	6.2828	7.0650	3.4097	1.0885	4.0760	6.1504	5.3457	2.7135	7.2316	2.1578	4.7775	7.2213	5.9589	2.4872	6.7598	8.0147	4.3060		8.2758	2.4801
H25	3.9001	5.3219	3.4160	3.4160	6.1633	6.1633	2.1527	2.1527	7.5412	7.5412	4.6354	4.6354	5.8401	5.8401	1.0872	8.1348	4.7979	4.7979	6.7615	6.7615	2.4801	2.4801	8.2758	8.2758		9.2220
H26	5.3219	3.9001	6.1633	6.1633	3.4160	3.4160	7.5412	7.5412	2.1527	2.1527	5.8401	5.8401	4.6354	4.6354	8.1348	1.0872	6.7615	6.7615	4.7979	4.7979	8.2758	8.2758	2.4801	2.4801	9.2220

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.060	C1	C2	C6	120.060
C1	C3	C7	119.051	C1	C3	C11	118.738
C1	C4	C8	119.051	C1	C4	C12	118.738
C2	C1	C3	120.060	C2	C1	C4	120.060
C2	C5	C9	119.051	C2	C5	C13	118.738
C2	C6	C10	119.051	C2	C6	C14	118.738
C3	C1	C4	119.880	C3	C7	C15	120.714
C3	C7	H21	119.206	C3	C11	C14	121.202
C3	C11	H17	118.668	C4	C8	C15	120.714
C4	C8	H22	119.206	C4	C12	C13	121.202
C4	C12	H18	118.668	C5	C2	C6	119.880
C5	C9	C16	120.714	C5	C9	H23	119.206
C5	C13	C12	121.202	C5	C13	H19	118.668
C6	C10	C16	120.714	C6	C10	H24	119.206
C6	C14	C11	121.202	C6	C14	H20	118.668
C7	C3	C11	122.211	C7	C15	C8	120.590
C7	C15	H25	119.705	C8	C4	C12	122.211
C8	C15	H25	119.705	C9	C5	C13	122.211
C9	C16	C10	120.590	C9	C16	H26	119.705
C10	C6	C14	122.211	C10	C16	H26	119.705
C11	C14	H20	120.131	C12	C13	H19	120.131
C13	C12	H18	120.131	C14	C11	H17	120.131
C15	C7	H21	120.080	C15	C8	H22	120.080
C16	C9	H23	120.080	C16	C10	H24	120.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)