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	-613.866222
Energy at 298.15K
HF Energy	-611.781749
Nuclear repulsion energy	966.183824

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	3267	3059	0.00
2	A_g	3253	3046	0.00
3	A_g	3239	3033	0.00
4	A_g	1701	1593	0.00
5	A_g	1618	1515	0.00
6	A_g	1468	1375	0.00
7	A_g	1374	1287	0.00
8	A_g	1295	1212	0.00
9	A_g	1183	1108	0.00
10	A_g	1107	1037	0.00
11	A_g	813	761	0.00
12	A_g	601	563	0.00
13	A_g	411	385	0.00
14	A_u	868	812	0.00
15	A_u	823	771	0.00
16	A_u	355	332	0.00
17	A_u	180	168	0.00
18	A_u	140	131	0.00
19	B_1g	831	778	0.00
20	B_1g	760	712	0.00
21	B_1g	438	410	0.00
22	B_1g	234	219	0.00
23	B_1u	3267	3059	55.21
24	B_1u	3239	3033	2.20
25	B_1u	3234	3028	2.36
26	B_1u	1668	1562	4.27
27	B_1u	1519	1423	4.92
28	B_1u	1478	1384	13.16
29	B_1u	1285	1203	3.20
30	B_1u	1131	1059	3.52
31	B_1u	1007	943	0.14
32	B_1u	831	778	2.98
33	B_1u	708	663	0.44
34	B_1u	498	466	0.90
35	B_2g	887	830	0.00
36	B_2g	854	800	0.00
37	B_2g	755	707	0.00
38	B_2g	426	399	0.00
39	B_2g	408	382	0.00
40	B_2g	241	226	0.00
41	B_2g	1095i	1025i	0.00
42	B_2u	3252	3046	61.24
43	B_2u	3245	3039	18.25
44	B_2u	1664	1558	6.31
45	B_2u	1554	1455	0.71
46	B_2u	1495	1400	8.11
47	B_2u	1484	1389	0.35
48	B_2u	1261	1181	1.05
49	B_2u	1226	1148	12.99
50	B_2u	1200	1124	0.37
51	B_2u	993	930	0.38
52	B_2u	548	513	2.66
53	B_2u	356	333	1.33
54	B_3g	3245	3039	0.00
55	B_3g	3233	3028	0.00
56	B_3g	1657	1552	0.00
57	B_3g	1565	1466	0.00
58	B_3g	1508	1412	0.00
59	B_3g	1454	1362	0.00
60	B_3g	1274	1193	0.00
61	B_3g	1220	1143	0.00
62	B_3g	1137	1065	0.00
63	B_3g	744	697	0.00
64	B_3g	504	472	0.00
65	B_3g	457	428	0.00
66	B_3u	881	825	1.66
67	B_3u	778	728	138.39
68	B_3u	731	684	3.50
69	B_3u	429	402	1.28
70	B_3u	205	192	6.49
71	B_3u	95	89	0.39
72	B_3u	327i	306i	1.96

Unscaled Zero Point Vibrational Energy (zpe) 43680.5 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 40906.8 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 MP2/6-31G**

A	B	C
0.03372	0.01855	0.01197

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	1.211	2.830
C8	-1.211	2.830
C9	-1.211	-2.830
C10	1.211	-2.830
C11	2.462	0.683
C12	-2.462	0.683
C13	-2.462	-0.683
C14	2.462	-0.683
C15	0.000	3.520
C16	0.000	-3.520
H17	3.399	1.230
H18	-3.399	1.230
H19	-3.399	-1.230
H20	3.399	-1.230
H21	2.149	3.375
H22	-2.149	3.375
H23	-2.149	-3.375
H24	2.149	-3.375
H25	0.000	4.603
H26	0.000	-4.603

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		1.4216	1.4282	1.4282	2.4685	2.4685	2.4406	2.4406	3.7419	3.7419	2.4622	2.4622	2.8294	2.8294	2.8093	4.2309	3.4383	3.4383	3.9140	3.9140	3.4226	3.4226	4.6161	4.6161	3.8925	5.3141
C2	1.4216		2.4685	2.4685	1.4282	1.4282	3.7419	3.7419	2.4406	2.4406	2.8294	2.8294	2.4622	2.4622	4.2309	2.8093	3.9140	3.9140	3.4383	3.4383	4.6161	4.6161	3.4226	3.4226	5.3141	3.8925
C3	1.4282	2.4685		2.4724	3.7744	2.8518	1.4039	2.8215	4.9092	4.2556	1.4332	3.7720	4.2575	2.4396	2.4319	5.0982	2.1716	4.6393	5.3421	3.4250	2.1519	3.9060	5.8740	4.8865	3.4094	6.1547
C4	1.4282	2.4685	2.4724		2.8518	3.7744	2.8215	1.4039	4.2556	4.9092	3.7720	1.4332	2.4396	4.2575	2.4319	5.0982	4.6393	2.1716	3.4250	5.3421	3.9060	2.1519	4.8865	5.8740	3.4094	6.1547
C5	2.4685	1.4282	3.7744	2.8518		2.4724	4.9092	4.2556	1.4039	2.8215	4.2575	2.4396	1.4332	3.7720	5.0982	2.4319	5.3421	3.4250	2.1716	4.6393	5.8740	4.8865	2.1519	3.9060	6.1547	3.4094
C6	2.4685	1.4282	2.8518	3.7744	2.4724		4.2556	4.9092	2.8215	1.4039	2.4396	4.2575	3.7720	1.4332	5.0982	2.4319	3.4250	5.3421	4.6393	2.1716	4.8865	5.8740	3.9060	2.1519	6.1547	3.4094
C7	2.4406	3.7419	1.4039	2.8215	4.9092	4.2556		2.4227	6.1560	5.6592	2.4841	4.2544	5.0828	3.7290	1.3943	6.4643	2.7101	4.8799	6.1428	4.6114	1.0845	3.4042	7.0558	6.2747	2.1479	7.5310
C8	2.4406	3.7419	2.8215	1.4039	4.2556	4.9092	2.4227		5.6592	6.1560	4.2544	2.4841	3.7290	5.0828	1.3943	6.4643	4.8799	2.7101	4.6114	6.1428	3.4042	1.0845	6.2747	7.0558	2.1479	7.5310
C9	3.7419	2.4406	4.9092	4.2556	1.4039	2.8215	6.1560	5.6592		2.4227	5.0828	3.7290	2.4841	4.2544	6.4643	1.3943	6.1428	4.6114	2.7101	4.8799	7.0558	6.2747	1.0845	3.4042	7.5310	2.1479
C10	3.7419	2.4406	4.2556	4.9092	2.8215	1.4039	5.6592	6.1560	2.4227		3.7290	5.0828	4.2544	2.4841	6.4643	1.3943	4.6114	6.1428	4.8799	2.7101	6.2747	7.0558	3.4042	1.0845	7.5310	2.1479
C11	2.4622	2.8294	1.4332	3.7720	4.2575	2.4396	2.4841	4.2544	5.0828	3.7290		4.9241	5.1102	1.3668	3.7562	4.8715	1.0847	5.8864	6.1654	2.1304	2.7094	5.3389	6.1424	4.0700	4.6290	5.8319
C12	2.4622	2.8294	3.7720	1.4332	2.4396	4.2575	4.2544	2.4841	3.7290	5.0828	4.9241		1.3668	5.1102	3.7562	4.8715	5.8864	1.0847	2.1304	6.1654	5.3389	2.7094	4.0700	6.1424	4.6290	5.8319
C13	2.8294	2.4622	4.2575	2.4396	1.4332	3.7720	5.0828	3.7290	2.4841	4.2544	5.1102	1.3668		4.9241	4.8715	3.7562	6.1654	2.1304	1.0847	5.8864	6.1424	4.0700	2.7094	5.3389	5.8319	4.6290
C14	2.8294	2.4622	2.4396	4.2575	3.7720	1.4332	3.7290	5.0828	4.2544	2.4841	1.3668	5.1102	4.9241		4.8715	3.7562	2.1304	6.1654	5.8864	1.0847	4.0700	6.1424	5.3389	2.7094	5.8319	4.6290
C15	2.8093	4.2309	2.4319	2.4319	5.0982	5.0982	1.3943	1.3943	6.4643	6.4643	3.7562	3.7562	4.8715	4.8715		7.0403	4.0985	4.0985	5.8409	5.8409	2.1539	2.1539	7.2219	7.2219	1.0832	8.1235
C16	4.2309	2.8093	5.0982	5.0982	2.4319	2.4319	6.4643	6.4643	1.3943	1.3943	4.8715	4.8715	3.7562	3.7562	7.0403		5.8409	5.8409	4.0985	4.0985	7.2219	7.2219	2.1539	2.1539	8.1235	1.0832
H17	3.4383	3.9140	2.1716	4.6393	5.3421	3.4250	2.7101	4.8799	6.1428	4.6114	1.0847	5.8864	6.1654	2.1304	4.0985	5.8409		6.7979	7.2292	2.4598	2.4824	5.9480	7.2098	4.7711	4.7888	6.7512
H18	3.4383	3.9140	4.6393	2.1716	3.4250	5.3421	4.8799	2.7101	4.6114	6.1428	5.8864	1.0847	2.1304	6.1654	4.0985	5.8409	6.7979		2.4598	7.2292	5.9480	2.4824	4.7711	7.2098	4.7888	6.7512
H19	3.9140	3.4383	5.3421	3.4250	2.1716	4.6393	6.1428	4.6114	2.7101	4.8799	6.1654	2.1304	1.0847	5.8864	5.8409	4.0985	7.2292	2.4598		6.7979	7.2098	4.7711	2.4824	5.9480	6.7512	4.7888
H20	3.9140	3.4383	3.4250	5.3421	4.6393	2.1716	4.6114	6.1428	4.8799	2.7101	2.1304	6.1654	5.8864	1.0847	5.8409	4.0985	2.4598	7.2292	6.7979		4.7711	7.2098	5.9480	2.4824	6.7512	4.7888
H21	3.4226	4.6161	2.1519	3.9060	5.8740	4.8865	1.0845	3.4042	7.0558	6.2747	2.7094	5.3389	6.1424	4.0700	2.1539	7.2219	2.4824	5.9480	7.2098	4.7711		4.2980	8.0015	6.7492	2.4755	8.2623
H22	3.4226	4.6161	3.9060	2.1519	4.8865	5.8740	3.4042	1.0845	6.2747	7.0558	5.3389	2.7094	4.0700	6.1424	2.1539	7.2219	5.9480	2.4824	4.7711	7.2098	4.2980		6.7492	8.0015	2.4755	8.2623
H23	4.6161	3.4226	5.8740	4.8865	2.1519	3.9060	7.0558	6.2747	1.0845	3.4042	6.1424	4.0700	2.7094	5.3389	7.2219	2.1539	7.2098	4.7711	2.4824	5.9480	8.0015	6.7492		4.2980	8.2623	2.4755
H24	4.6161	3.4226	4.8865	5.8740	3.9060	2.1519	6.2747	7.0558	3.4042	1.0845	4.0700	6.1424	5.3389	2.7094	7.2219	2.1539	4.7711	7.2098	5.9480	2.4824	6.7492	8.0015	4.2980		8.2623	2.4755
H25	3.8925	5.3141	3.4094	3.4094	6.1547	6.1547	2.1479	2.1479	7.5310	7.5310	4.6290	4.6290	5.8319	5.8319	1.0832	8.1235	4.7888	4.7888	6.7512	6.7512	2.4755	2.4755	8.2623	8.2623		9.2066
H26	5.3141	3.8925	6.1547	6.1547	3.4094	3.4094	7.5310	7.5310	2.1479	2.1479	5.8319	5.8319	4.6290	4.6290	8.1235	1.0832	6.7512	6.7512	4.7888	4.7888	8.2623	8.2623	2.4755	2.4755	9.2066

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.048	C1	C2	C6	120.048
C1	C3	C7	119.033	C1	C3	C11	118.747
C1	C4	C8	119.033	C1	C4	C12	118.747
C2	C1	C3	120.048	C2	C1	C4	120.048
C2	C5	C9	119.033	C2	C5	C13	118.747
C2	C6	C10	119.033	C2	C6	C14	118.747
C3	C1	C4	119.904	C3	C7	C15	120.700
C3	C7	H21	119.151	C3	C11	C14	121.205
C3	C11	H17	118.539	C4	C8	C15	120.700
C4	C8	H22	119.151	C4	C12	C13	121.205
C4	C12	H18	118.539	C5	C2	C6	119.904
C5	C9	C16	120.700	C5	C9	H23	119.151
C5	C13	C12	121.205	C5	C13	H19	118.539
C6	C10	C16	120.700	C6	C10	H24	119.151
C6	C14	C11	121.205	C6	C14	H20	118.539
C7	C3	C11	122.221	C7	C15	C8	120.630
C7	C15	H25	119.685	C8	C4	C12	122.221
C8	C15	H25	119.685	C9	C5	C13	122.221
C9	C16	C10	120.630	C9	C16	H26	119.685
C10	C6	C14	122.221	C10	C16	H26	119.685
C11	C14	H20	120.256	C12	C13	H19	120.256
C13	C12	H18	120.256	C14	C11	H17	120.256
C15	C7	H21	120.149	C15	C8	H22	120.149
C16	C9	H23	120.149	C16	C10	H24	120.149

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

	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: MP2/6-31G**

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)