CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-614.700869
Energy at 298.15K	-614.711611
HF Energy	-611.953179
Nuclear repulsion energy	973.340776

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3074	0.00
2	A_g	3222	3059	0.00
3	A_g	3202	3040	0.00
4	A_g	1693	1607	0.00
5	A_g	1600	1519	0.00
6	A_g	1476	1401	0.00
7	A_g	1376	1306	0.00
8	A_g	1292	1227	0.00
9	A_g	1168	1109	0.00
10	A_g	1098	1043	0.00
11	A_g	818	776	0.00
12	A_g	606	576	0.00
13	A_g	416	395	0.00
14	A_u	982	932	0.00
15	A_u	932	885	0.00
16	A_u	728	691	0.00
17	A_u	412	391	0.00
18	A_u	157	149	0.00
19	B_1g	954	906	0.00
20	B_1g	848	805	0.00
21	B_1g	575	546	0.00
22	B_1g	256	243	0.00
23	B_1u	3237	3074	37.02
24	B_1u	3203	3040	1.23
25	B_1u	3196	3034	1.33
26	B_1u	1658	1574	4.29
27	B_1u	1509	1433	9.62
28	B_1u	1465	1391	7.85
29	B_1u	1275	1211	2.73
30	B_1u	1121	1065	6.11
31	B_1u	1034	982	0.00
32	B_1u	832	790	3.16
33	B_1u	714	677	0.96
34	B_1u	508	482	1.21
35	B_2g	1077	1022	0.00
36	B_2g	992	942	0.00
37	B_2g	974	925	0.00
38	B_2g	816	774	0.00
39	B_2g	608	577	0.00
40	B_2g	535	508	0.00
41	B_2g	275	261	0.00
42	B_2u	3221	3058	45.87
43	B_2u	3212	3049	12.52
44	B_2u	1646	1562	5.18
45	B_2u	1544	1466	0.05
46	B_2u	1516	1439	6.28
47	B_2u	1469	1395	3.29
48	B_2u	1253	1189	1.52
49	B_2u	1210	1149	14.24
50	B_2u	1183	1123	0.59
51	B_2u	993	943	0.03
52	B_2u	552	524	2.41
53	B_2u	358	340	1.50
54	B_3g	3212	3050	0.00
55	B_3g	3196	3034	0.00
56	B_3g	1650	1566	0.00
57	B_3g	1546	1468	0.00
58	B_3g	1521	1444	0.00
59	B_3g	1431	1359	0.00
60	B_3g	1268	1204	0.00
61	B_3g	1208	1147	0.00
62	B_3g	1141	1084	0.00
63	B_3g	751	713	0.00
64	B_3g	506	481	0.00
65	B_3g	468	444	0.00
66	B_3u	988	938	3.60
67	B_3u	928	881	56.88
68	B_3u	784	744	64.64
69	B_3u	781	741	25.76
70	B_3u	518	492	1.17
71	B_3u	230	219	10.71
72	B_3u	103	98	0.52

Unscaled Zero Point Vibrational Energy (zpe) 46231.0 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 43891.7 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/cc-pVTZ

A	B	C
0.03425	0.01883	0.01215

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.704
C2	0.000	-0.704
C3	1.226	1.414
C4	-1.226	1.414
C5	-1.226	-1.414
C6	1.226	-1.414
C7	1.203	2.808
C8	-1.203	2.808
C9	-1.203	-2.808
C10	1.203	-2.808
C11	2.442	0.680
C12	-2.442	0.680
C13	-2.442	-0.680
C14	2.442	-0.680
C15	0.000	3.497
C16	0.000	-3.497
H17	3.374	1.224
H18	-3.374	1.224
H19	-3.374	-1.224
H20	3.374	-1.224
H21	2.137	3.347
H22	-2.137	3.347
H23	-2.137	-3.347
H24	2.137	-3.347
H25	0.000	4.574
H26	0.000	-4.574

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		1.4071	1.4170	1.4170	2.4468	2.4468	2.4241	2.4241	3.7119	3.7119	2.4425	2.4425	2.8068	2.8068	2.7931	4.2002	3.4142	3.4142	3.8859	3.8859	3.3997	3.3997	4.5801	4.5801	3.8701	5.2772
C2	1.4071		2.4468	2.4468	1.4170	1.4170	3.7119	3.7119	2.4241	2.4241	2.8068	2.8068	2.4425	2.4425	4.2002	2.7931	3.8859	3.8859	3.4142	3.4142	4.5801	4.5801	3.3997	3.3997	5.2772	3.8701
C3	1.4170	2.4468		2.4520	3.7429	2.8279	1.3943	2.8006	4.8708	4.2220	1.4208	3.7411	4.2237	2.4213	2.4167	5.0613	2.1567	4.6043	5.3028	3.4018	2.1374	3.8795	5.8294	4.8477	3.3892	6.1118
C4	1.4170	2.4468	2.4520		2.8279	3.7429	2.8006	1.3943	4.2220	4.8708	3.7411	1.4208	2.4213	4.2237	2.4167	5.0613	4.6043	2.1567	3.4018	5.3028	3.8795	2.1374	4.8477	5.8294	3.3892	6.1118
C5	2.4468	1.4170	3.7429	2.8279		2.4520	4.8708	4.2220	1.3943	2.8006	4.2237	2.4213	1.4208	3.7411	5.0613	2.4167	5.3028	3.4018	2.1567	4.6043	5.8294	4.8477	2.1374	3.8795	6.1118	3.3892
C6	2.4468	1.4170	2.8279	3.7429	2.4520		4.2220	4.8708	2.8006	1.3943	2.4213	4.2237	3.7411	1.4208	5.0613	2.4167	3.4018	5.3028	4.6043	2.1567	4.8477	5.8294	3.8795	2.1374	6.1118	3.3892
C7	2.4241	3.7119	1.3943	2.8006	4.8708	4.2220		2.4060	6.1097	5.6161	2.4629	4.2212	5.0450	3.7014	1.3861	6.4184	2.6880	4.8438	6.0996	4.5792	1.0789	3.3836	7.0033	6.2258	2.1365	7.4791
C8	2.4241	3.7119	2.8006	1.3943	4.2220	4.8708	2.4060		5.6161	6.1097	4.2212	2.4629	3.7014	5.0450	1.3861	6.4184	4.8438	2.6880	4.5792	6.0996	3.3836	1.0789	6.2258	7.0033	2.1365	7.4791
C9	3.7119	2.4241	4.8708	4.2220	1.3943	2.8006	6.1097	5.6161		2.4060	5.0450	3.7014	2.4629	4.2212	6.4184	1.3861	6.0996	4.5792	2.6880	4.8438	7.0033	6.2258	1.0789	3.3836	7.4791	2.1365
C10	3.7119	2.4241	4.2220	4.8708	2.8006	1.3943	5.6161	6.1097	2.4060		3.7014	5.0450	4.2212	2.4629	6.4184	1.3861	4.5792	6.0996	4.8438	2.6880	6.2258	7.0033	3.3836	1.0789	7.4791	2.1365
C11	2.4425	2.8068	1.4208	3.7411	4.2237	2.4213	2.4629	4.2212	5.0450	3.7014		4.8847	5.0703	1.3593	3.7283	4.8380	1.0791	5.8421	6.1201	2.1192	2.6850	5.3000	6.0984	4.0385	4.5965	5.7933
C12	2.4425	2.8068	3.7411	1.4208	2.4213	4.2237	4.2212	2.4629	3.7014	5.0450	4.8847		1.3593	5.0703	3.7283	4.8380	5.8421	1.0791	2.1192	6.1201	5.3000	2.6850	4.0385	6.0984	4.5965	5.7933
C13	2.8068	2.4425	4.2237	2.4213	1.4208	3.7411	5.0450	3.7014	2.4629	4.2212	5.0703	1.3593		4.8847	4.8380	3.7283	6.1201	2.1192	1.0791	5.8421	6.0984	4.0385	2.6850	5.3000	5.7933	4.5965
C14	2.8068	2.4425	2.4213	4.2237	3.7411	1.4208	3.7014	5.0450	4.2212	2.4629	1.3593	5.0703	4.8847		4.8380	3.7283	2.1192	6.1201	5.8421	1.0791	4.0385	6.0984	5.3000	2.6850	5.7933	4.5965
C15	2.7931	4.2002	2.4167	2.4167	5.0613	5.0613	1.3861	1.3861	6.4184	6.4184	3.7283	3.7283	4.8380	4.8380		6.9933	4.0685	4.0685	5.8023	5.8023	2.1426	2.1426	7.1699	7.1699	1.0770	8.0703
C16	4.2002	2.7931	5.0613	5.0613	2.4167	2.4167	6.4184	6.4184	1.3861	1.3861	4.8380	4.8380	3.7283	3.7283	6.9933		5.8023	5.8023	4.0685	4.0685	7.1699	7.1699	2.1426	2.1426	8.0703	1.0770
H17	3.4142	3.8859	2.1567	4.6043	5.3028	3.4018	2.6880	4.8438	6.0996	4.5792	1.0791	5.8421	6.1201	2.1192	4.0685	5.8023		6.7486	7.1786	2.4472	2.4577	5.9067	7.1605	4.7353	4.7549	6.7078
H18	3.4142	3.8859	4.6043	2.1567	3.4018	5.3028	4.8438	2.6880	4.5792	6.0996	5.8421	1.0791	2.1192	6.1201	4.0685	5.8023	6.7486		2.4472	7.1786	5.9067	2.4577	4.7353	7.1605	4.7549	6.7078
H19	3.8859	3.4142	5.3028	3.4018	2.1567	4.6043	6.0996	4.5792	2.6880	4.8438	6.1201	2.1192	1.0791	5.8421	5.8023	4.0685	7.1786	2.4472		6.7486	7.1605	4.7353	2.4577	5.9067	6.7078	4.7549
H20	3.8859	3.4142	3.4018	5.3028	4.6043	2.1567	4.5792	6.0996	4.8438	2.6880	2.1192	6.1201	5.8421	1.0791	5.8023	4.0685	2.4472	7.1786	6.7486		4.7353	7.1605	5.9067	2.4577	6.7078	4.7549
H21	3.3997	4.5801	2.1374	3.8795	5.8294	4.8477	1.0789	3.3836	7.0033	6.2258	2.6850	5.3000	6.0984	4.0385	2.1426	7.1699	2.4577	5.9067	7.1605	4.7353		4.2748	7.9430	6.6946	2.4642	8.2043
H22	3.3997	4.5801	3.8795	2.1374	4.8477	5.8294	3.3836	1.0789	6.2258	7.0033	5.3000	2.6850	4.0385	6.0984	2.1426	7.1699	5.9067	2.4577	4.7353	7.1605	4.2748		6.6946	7.9430	2.4642	8.2043
H23	4.5801	3.3997	5.8294	4.8477	2.1374	3.8795	7.0033	6.2258	1.0789	3.3836	6.0984	4.0385	2.6850	5.3000	7.1699	2.1426	7.1605	4.7353	2.4577	5.9067	7.9430	6.6946		4.2748	8.2043	2.4642
H24	4.5801	3.3997	4.8477	5.8294	3.8795	2.1374	6.2258	7.0033	3.3836	1.0789	4.0385	6.0984	5.3000	2.6850	7.1699	2.1426	4.7353	7.1605	5.9067	2.4577	6.6946	7.9430	4.2748		8.2043	2.4642
H25	3.8701	5.2772	3.3892	3.3892	6.1118	6.1118	2.1365	2.1365	7.4791	7.4791	4.5965	4.5965	5.7933	5.7933	1.0770	8.0703	4.7549	4.7549	6.7078	6.7078	2.4642	2.4642	8.2043	8.2043		9.1473
H26	5.2772	3.8701	6.1118	6.1118	3.3892	3.3892	7.4791	7.4791	2.1365	2.1365	5.7933	5.7933	4.5965	4.5965	8.0703	1.0770	6.7078	6.7078	4.7549	4.7549	8.2043	8.2043	2.4642	2.4642	9.1473

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.091	C1	C2	C6	120.091
C1	C3	C7	119.145	C1	C3	C11	118.791
C1	C4	C8	119.145	C1	C4	C12	118.791
C2	C1	C3	120.091	C2	C1	C4	120.091
C2	C5	C9	119.145	C2	C5	C13	118.791
C2	C6	C10	119.145	C2	C6	C14	118.791
C3	C1	C4	119.819	C3	C7	C15	120.733
C3	C7	H21	119.044	C3	C11	C14	121.118
C3	C11	H17	118.613	C4	C8	C15	120.733
C4	C8	H22	119.044	C4	C12	C13	121.118
C4	C12	H18	118.613	C5	C2	C6	119.819
C5	C9	C16	120.733	C5	C9	H23	119.044
C5	C13	C12	121.118	C5	C13	H19	118.613
C6	C10	C16	120.733	C6	C10	H24	119.044
C6	C14	C11	121.118	C6	C14	H20	118.613
C7	C3	C11	122.064	C7	C15	C8	120.425
C7	C15	H25	119.787	C8	C4	C12	122.064
C8	C15	H25	119.787	C9	C5	C13	122.064
C9	C16	C10	120.425	C9	C16	H26	119.787
C10	C6	C14	122.064	C10	C16	H26	119.787
C11	C14	H20	120.269	C12	C13	H19	120.269
C13	C12	H18	120.269	C14	C11	H17	120.269
C15	C7	H21	120.222	C15	C8	H22	120.222
C16	C9	H23	120.222	C16	C10	H24	120.222

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)