CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-605.274972
Energy at 298.15K	-605.284541
HF Energy	-604.303741
Nuclear repulsion energy	949.495587

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3518	3127	0.00
2	A_g	3510	3120	0.00
3	A_g	3496	3108	0.00
4	A_g	1765	1569	0.00
5	A_g	1688	1500	0.00
6	A_g	1513	1345	0.00
7	A_g	1421	1263	0.00
8	A_g	1327	1180	0.00
9	A_g	1235	1098	0.00
10	A_g	1142	1015	0.00
11	A_g	852	757	0.00
12	A_g	609	541	0.00
13	A_g	422	375	0.00
14	A_u	1062	944	0.00
15	A_u	984	875	0.00
16	A_u	724	644	0.00
17	A_u	413	367	0.00
18	A_u	159	142	0.00
19	B_1g	989	879	0.00
20	B_1g	871	774	0.00
21	B_1g	550	489	0.00
22	B_1g	261	232	0.00
23	B_1u	3517	3127	8.63
24	B_1u	3498	3110	0.12
25	B_1u	3493	3105	7.41
26	B_1u	1734	1541	1.27
27	B_1u	1578	1403	0.15
28	B_1u	1552	1380	22.27
29	B_1u	1348	1198	0.20
30	B_1u	1172	1041	1.93
31	B_1u	1063	945	3.55
32	B_1u	868	771	2.34
33	B_1u	733	652	0.23
34	B_1u	521	463	0.01
35	B_2g	1065	947	0.00
36	B_2g	1059	941	0.00
37	B_2g	883	785	0.00
38	B_2g	848	754	0.00
39	B_2g	624	554	0.00
40	B_2g	536	476	0.00
41	B_2g	271	240	0.00
42	B_2u	3510	3120	0.03
43	B_2u	3502	3113	4.36
44	B_2u	1730	1538	7.19
45	B_2u	1616	1436	1.54
46	B_2u	1561	1387	4.03
47	B_2u	1367	1216	0.58
48	B_2u	1286	1143	1.33
49	B_2u	1273	1132	1.65
50	B_2u	1183	1051	0.54
51	B_2u	1007	895	5.91
52	B_2u	568	505	2.57
53	B_2u	363	323	0.14
54	B_3g	3503	3113	0.00
55	B_3g	3492	3104	0.00
56	B_3g	1720	1529	0.00
57	B_3g	1635	1453	0.00
58	B_3g	1533	1363	0.00
59	B_3g	1422	1264	0.00
60	B_3g	1339	1190	0.00
61	B_3g	1265	1124	0.00
62	B_3g	1175	1045	0.00
63	B_3g	778	692	0.00
64	B_3g	519	462	0.00
65	B_3g	476	423	0.00
66	B_3u	1059	942	0.16
67	B_3u	900	800	34.58
68	B_3u	814	724	4.21
69	B_3u	767	682	5.31
70	B_3u	519	461	0.57
71	B_3u	223	198	2.50
72	B_3u	101	90	0.18

Unscaled Zero Point Vibrational Energy (zpe) 48538.6 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 43145.9 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/STO-3G

A	B	C
0.03254	0.01791	0.01155

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

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

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.731
C2	0.000	-0.731
C3	1.252	1.454
C4	-1.252	1.454
C5	-1.252	-1.454
C6	1.252	-1.454
C7	1.229	2.880
C8	-1.229	2.880
C9	-1.229	-2.880
C10	1.229	-2.880
C11	2.512	0.688
C12	-2.512	0.688
C13	-2.512	-0.688
C14	2.512	-0.688
C15	0.000	3.581
C16	0.000	-3.581
H17	3.461	1.248
H18	-3.461	1.248
H19	-3.461	-1.248
H20	3.461	-1.248
H21	2.181	3.435
H22	-2.181	3.435
H23	-2.181	-3.435
H24	2.181	-3.435
H25	0.000	4.682
H26	0.000	-4.682

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		1.4613	1.4461	1.4461	2.5183	2.5183	2.4761	2.4761	3.8143	3.8143	2.5124	2.5124	2.8850	2.8850	2.8504	4.3117	3.4999	3.4999	3.9869	3.9869	3.4744	3.4744	4.7022	4.7022	3.9518	5.4131
C2	1.4613		2.5183	2.5183	1.4461	1.4461	3.8143	3.8143	2.4761	2.4761	2.8850	2.8850	2.5124	2.5124	4.3117	2.8504	3.9869	3.9869	3.4999	3.4999	4.7022	4.7022	3.4744	3.4744	5.4131	3.9518
C3	1.4461	2.5183		2.5042	3.8380	2.9085	1.4262	2.8617	4.9944	4.3346	1.4746	3.8413	4.3310	2.4854	2.4680	5.1887	2.2190	4.7181	5.4331	3.4903	2.1879	3.9637	5.9743	4.9768	3.4625	6.2631
C4	1.4461	2.5183	2.5042		2.9085	3.8380	2.8617	1.4262	4.3346	4.9944	3.8413	1.4746	2.4854	4.3310	2.4680	5.1887	4.7181	2.2190	3.4903	5.4331	3.9637	2.1879	4.9768	5.9743	3.4625	6.2631
C5	2.5183	1.4461	3.8380	2.9085		2.5042	4.9944	4.3346	1.4262	2.8617	4.3310	2.4854	1.4746	3.8413	5.1887	2.4680	5.4331	3.4903	2.2190	4.7181	5.9743	4.9768	2.1879	3.9637	6.2631	3.4625
C6	2.5183	1.4461	2.9085	3.8380	2.5042		4.3346	4.9944	2.8617	1.4262	2.4854	4.3310	3.8413	1.4746	5.1887	2.4680	3.4903	5.4331	4.7181	2.2190	4.9768	5.9743	3.9637	2.1879	6.2631	3.4625
C7	2.4761	3.8143	1.4262	2.8617	4.9944	4.3346		2.4582	6.2630	5.7605	2.5399	4.3360	5.1700	3.7919	1.4149	6.5772	2.7657	4.9666	6.2483	4.6929	1.1019	3.4551	7.1773	6.3867	2.1814	7.6619
C8	2.4761	3.8143	2.8617	1.4262	4.3346	4.9944	2.4582		5.7605	6.2630	4.3360	2.5399	3.7919	5.1700	1.4149	6.5772	4.9666	2.7657	4.6929	6.2483	3.4551	1.1019	6.3867	7.1773	2.1814	7.6619
C9	3.8143	2.4761	4.9944	4.3346	1.4262	2.8617	6.2630	5.7605		2.4582	5.1700	3.7919	2.5399	4.3360	6.5772	1.4149	6.2483	4.6929	2.7657	4.9666	7.1773	6.3867	1.1019	3.4551	7.6619	2.1814
C10	3.8143	2.4761	4.3346	4.9944	2.8617	1.4262	5.7605	6.2630	2.4582		3.7919	5.1700	4.3360	2.5399	6.5772	1.4149	4.6929	6.2483	4.9666	2.7657	6.3867	7.1773	3.4551	1.1019	7.6619	2.1814
C11	2.5124	2.8850	1.4746	3.8413	4.3310	2.4854	2.5399	4.3360	5.1700	3.7919		5.0240	5.2091	1.3762	3.8314	4.9534	1.1021	5.9996	6.2793	2.1561	2.7669	5.4380	6.2471	4.1364	4.7186	5.9290
C12	2.5124	2.8850	3.8413	1.4746	2.4854	4.3310	4.3360	2.5399	3.7919	5.1700	5.0240		1.3762	5.2091	3.8314	4.9534	5.9996	1.1021	2.1561	6.2793	5.4380	2.7669	4.1364	6.2471	4.7186	5.9290
C13	2.8850	2.5124	4.3310	2.4854	1.4746	3.8413	5.1700	3.7919	2.5399	4.3360	5.2091	1.3762		5.0240	4.9534	3.8314	6.2793	2.1561	1.1021	5.9996	6.2471	4.1364	2.7669	5.4380	5.9290	4.7186
C14	2.8850	2.5124	2.4854	4.3310	3.8413	1.4746	3.7919	5.1700	4.3360	2.5399	1.3762	5.2091	5.0240		4.9534	3.8314	2.1561	6.2793	5.9996	1.1021	4.1364	6.2471	5.4380	2.7669	5.9290	4.7186
C15	2.8504	4.3117	2.4680	2.4680	5.1887	5.1887	1.4149	1.4149	6.5772	6.5772	3.8314	3.8314	4.9534	4.9534		7.1621	4.1745	4.1745	5.9412	5.9412	2.1860	2.1860	7.3474	7.3474	1.1014	8.2635
C16	4.3117	2.8504	5.1887	5.1887	2.4680	2.4680	6.5772	6.5772	1.4149	1.4149	4.9534	4.9534	3.8314	3.8314	7.1621		5.9412	5.9412	4.1745	4.1745	7.3474	7.3474	2.1860	2.1860	8.2635	1.1014
H17	3.4999	3.9869	2.2190	4.7181	5.4331	3.4903	2.7657	4.9666	6.2483	4.6929	1.1021	5.9996	6.2793	2.1561	4.1745	5.9412		6.9230	7.3589	2.4953	2.5346	6.0518	7.3326	4.8546	4.8764	6.8664
H18	3.4999	3.9869	4.7181	2.2190	3.4903	5.4331	4.9666	2.7657	4.6929	6.2483	5.9996	1.1021	2.1561	6.2793	4.1745	5.9412	6.9230		2.4953	7.3589	6.0518	2.5346	4.8546	7.3326	4.8764	6.8664
H19	3.9869	3.4999	5.4331	3.4903	2.2190	4.7181	6.2483	4.6929	2.7657	4.9666	6.2793	2.1561	1.1021	5.9996	5.9412	4.1745	7.3589	2.4953		6.9230	7.3326	4.8546	2.5346	6.0518	6.8664	4.8764
H20	3.9869	3.4999	3.4903	5.4331	4.7181	2.2190	4.6929	6.2483	4.9666	2.7657	2.1561	6.2793	5.9996	1.1021	5.9412	4.1745	2.4953	7.3589	6.9230		4.8546	7.3326	6.0518	2.5346	6.8664	4.8764
H21	3.4744	4.7022	2.1879	3.9637	5.9743	4.9768	1.1019	3.4551	7.1773	6.3867	2.7669	5.4380	6.2471	4.1364	2.1860	7.3474	2.5346	6.0518	7.3326	4.8546		4.3623	8.1381	6.8702	2.5126	8.4055
H22	3.4744	4.7022	3.9637	2.1879	4.9768	5.9743	3.4551	1.1019	6.3867	7.1773	5.4380	2.7669	4.1364	6.2471	2.1860	7.3474	6.0518	2.5346	4.8546	7.3326	4.3623		6.8702	8.1381	2.5126	8.4055
H23	4.7022	3.4744	5.9743	4.9768	2.1879	3.9637	7.1773	6.3867	1.1019	3.4551	6.2471	4.1364	2.7669	5.4380	7.3474	2.1860	7.3326	4.8546	2.5346	6.0518	8.1381	6.8702		4.3623	8.4055	2.5126
H24	4.7022	3.4744	4.9768	5.9743	3.9637	2.1879	6.3867	7.1773	3.4551	1.1019	4.1364	6.2471	5.4380	2.7669	7.3474	2.1860	4.8546	7.3326	6.0518	2.5346	6.8702	8.1381	4.3623		8.4055	2.5126
H25	3.9518	5.4131	3.4625	3.4625	6.2631	6.2631	2.1814	2.1814	7.6619	7.6619	4.7186	4.7186	5.9290	5.9290	1.1014	8.2635	4.8764	4.8764	6.8664	6.8664	2.5126	2.5126	8.4055	8.4055		9.3649
H26	5.4131	3.9518	6.2631	6.2631	3.4625	3.4625	7.6619	7.6619	2.1814	2.1814	5.9290	5.9290	4.7186	4.7186	8.2635	1.1014	6.8664	6.8664	4.8764	4.8764	8.4055	8.4055	2.5126	2.5126	9.3649

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.024	C1	C2	C6	120.024
C1	C3	C7	119.101	C1	C3	C11	118.671
C1	C4	C8	119.101	C1	C4	C12	118.671
C2	C1	C3	120.024	C2	C1	C4	120.024
C2	C5	C9	119.101	C2	C5	C13	118.671
C2	C6	C10	119.101	C2	C6	C14	118.671
C3	C1	C4	119.951	C3	C7	C15	120.615
C3	C7	H21	119.311	C3	C11	C14	121.304
C3	C11	H17	118.184	C4	C8	C15	120.615
C4	C8	H22	119.311	C4	C12	C13	121.304
C4	C12	H18	118.184	C5	C2	C6	119.951
C5	C9	C16	120.615	C5	C9	H23	119.311
C5	C13	C12	121.304	C5	C13	H19	118.184
C6	C10	C16	120.615	C6	C10	H24	119.311
C6	C14	C11	121.304	C6	C14	H20	118.184
C7	C3	C11	122.228	C7	C15	C8	120.616
C7	C15	H25	119.692	C8	C4	C12	122.228
C8	C15	H25	119.692	C9	C5	C13	122.228
C9	C16	C10	120.616	C9	C16	H26	119.692
C10	C6	C14	122.228	C10	C16	H26	119.692
C11	C14	H20	120.512	C12	C13	H19	120.512
C13	C12	H18	120.512	C14	C11	H17	120.512
C15	C7	H21	120.074	C15	C8	H22	120.074
C16	C9	H23	120.074	C16	C10	H24	120.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

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

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

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

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)