CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-612.923292
Energy at 298.15K
HF Energy	-611.581428
Nuclear repulsion energy	948.810890

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3190	3079	0.00
2	A_g	3174	3064	0.00
3	A_g	3151	3042	0.00
4	A_g	1642	1585	0.00
5	A_g	1560	1506	0.00
6	A_g	1422	1372	0.00
7	A_g	1346	1299	0.00
8	A_g	1267	1223	0.00
9	A_g	1169	1128	0.00
10	A_g	1067	1030	0.00
11	A_g	805	777	0.00
12	A_g	566	547	0.00
13	A_g	408	393	0.00
14	A_u	865	835	0.00
15	A_u	792	764	0.00
16	A_u	531	512	0.00
17	A_u	363	351	0.00
18	A_u	142	137	0.00
19	B_1g	810	782	0.00
20	B_1g	743	717	0.00
21	B_1g	481	464	0.00
22	B_1g	228	220	0.00
23	B_1u	3189	3078	96.00
24	B_1u	3151	3041	0.92
25	B_1u	3146	3036	7.89
26	B_1u	1609	1553	4.87
27	B_1u	1470	1419	1.59
28	B_1u	1449	1399	13.28
29	B_1u	1274	1230	4.75
30	B_1u	1100	1062	7.23
31	B_1u	998	963	0.06
32	B_1u	817	789	3.43
33	B_1u	698	674	1.42
34	B_1u	495	478	1.04
35	B_2g	873	842	0.00
36	B_2g	839	810	0.00
37	B_2g	718	693	0.00
38	B_2g	536	517	0.00
39	B_2g	482	465	0.00
40	B_2g	243	234	0.00
41	B_2g	672i	649i	0.00
42	B_2u	3174	3064	90.67
43	B_2u	3163	3053	35.70
44	B_2u	1601	1545	2.78
45	B_2u	1495	1443	1.63
46	B_2u	1452	1402	3.55
47	B_2u	1395	1347	5.32
48	B_2u	1230	1187	10.04
49	B_2u	1215	1173	8.02
50	B_2u	1186	1145	1.66
51	B_2u	951	918	0.10
52	B_2u	549	530	2.46
53	B_2u	352	340	1.59
54	B_3g	3162	3052	0.00
55	B_3g	3146	3036	0.00
56	B_3g	1594	1539	0.00
57	B_3g	1511	1459	0.00
58	B_3g	1439	1389	0.00
59	B_3g	1421	1372	0.00
60	B_3g	1268	1224	0.00
61	B_3g	1206	1164	0.00
62	B_3g	1115	1076	0.00
63	B_3g	741	715	0.00
64	B_3g	503	486	0.00
65	B_3g	457	441	0.00
66	B_3u	848	818	3.36
67	B_3u	759	732	215.78
68	B_3u	689	665	20.34
69	B_3u	541	522	0.04
70	B_3u	403	389	1.12
71	B_3u	204	197	15.52
72	B_3u	93	90	0.65

Unscaled Zero Point Vibrational Energy (zpe) 43495.0 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 41985.7 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/SDD

A	B	C
0.03254	0.01787	0.01153

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

Geometric Data calculated at MP2/SDD

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.725
C2	0.000	-0.725
C3	1.256	1.453
C4	-1.256	1.453
C5	-1.256	-1.453
C6	1.256	-1.453
C7	1.235	2.883
C8	-1.235	2.883
C9	-1.235	-2.883
C10	1.235	-2.883
C11	2.508	0.695
C12	-2.508	0.695
C13	-2.508	-0.695
C14	2.508	-0.695
C15	0.000	3.588
C16	0.000	-3.588
H17	3.454	1.249
H18	-3.454	1.249
H19	-3.454	-1.249
H20	3.454	-1.249
H21	2.182	3.434
H22	-2.182	3.434
H23	-2.182	-3.434
H24	2.182	-3.434
H25	0.000	4.683
H26	0.000	-4.683

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		1.4493	1.4522	1.4522	2.5142	2.5142	2.4870	2.4870	3.8135	3.8135	2.5081	2.5081	2.8821	2.8821	2.8639	4.3131	3.4932	3.4932	3.9780	3.9780	3.4788	3.4788	4.6963	4.6963	3.9586	5.4078
C2	1.4493		2.5142	2.5142	1.4522	1.4522	3.8135	3.8135	2.4870	2.4870	2.8821	2.8821	2.5081	2.5081	4.3131	2.8639	3.9780	3.9780	3.4932	3.4932	4.6963	4.6963	3.4788	3.4788	5.4078	3.9586
C3	1.4522	2.5142		2.5123	3.8418	2.9065	1.4303	2.8724	5.0012	4.3367	1.4633	3.8396	4.3342	2.4867	2.4773	5.1959	2.2068	4.7141	5.4301	3.4833	2.1864	3.9682	5.9755	4.9740	3.4656	6.2637
C4	1.4522	2.5142	2.5123		2.9065	3.8418	2.8724	1.4303	4.3367	5.0012	3.8396	1.4633	2.4867	4.3342	2.4773	5.1959	4.7141	2.2068	3.4833	5.4301	3.9682	2.1864	4.9740	5.9755	3.4656	6.2637
C5	2.5142	1.4522	3.8418	2.9065		2.5123	5.0012	4.3367	1.4303	2.8724	4.3342	2.4867	1.4633	3.8396	5.1959	2.4773	5.4301	3.4833	2.2068	4.7141	5.9755	4.9740	2.1864	3.9682	6.2637	3.4656
C6	2.5142	1.4522	2.9065	3.8418	2.5123		4.3367	5.0012	2.8724	1.4303	2.4867	4.3342	3.8396	1.4633	5.1959	2.4773	3.4833	5.4301	4.7141	2.2068	4.9740	5.9755	3.9682	2.1864	6.2637	3.4656
C7	2.4870	3.8135	1.4303	2.8724	5.0012	4.3367		2.4699	6.2734	5.7668	2.5314	4.3355	5.1785	3.7984	1.4221	6.5886	2.7553	4.9650	6.2500	4.6907	1.0958	3.4615	7.1822	6.3877	2.1828	7.6667
C8	2.4870	3.8135	2.8724	1.4303	4.3367	5.0012	2.4699		5.7668	6.2734	4.3355	2.5314	3.7984	5.1785	1.4221	6.5886	4.9650	2.7553	4.6907	6.2500	3.4615	1.0958	6.3877	7.1822	2.1828	7.6667
C9	3.8135	2.4870	5.0012	4.3367	1.4303	2.8724	6.2734	5.7668		2.4699	5.1785	3.7984	2.5314	4.3355	6.5886	1.4221	6.2500	4.6907	2.7553	4.9650	7.1822	6.3877	1.0958	3.4615	7.6667	2.1828
C10	3.8135	2.4870	4.3367	5.0012	2.8724	1.4303	5.7668	6.2734	2.4699		3.7984	5.1785	4.3355	2.5314	6.5886	1.4221	4.6907	6.2500	4.9650	2.7553	6.3877	7.1822	3.4615	1.0958	7.6667	2.1828
C11	2.5081	2.8821	1.4633	3.8396	4.3342	2.4867	2.5314	4.3355	5.1785	3.7984		5.0159	5.2051	1.3908	3.8288	4.9640	1.0960	5.9872	6.2707	2.1626	2.7576	5.4312	6.2490	4.1419	4.7109	5.9346
C12	2.5081	2.8821	3.8396	1.4633	2.4867	4.3342	4.3355	2.5314	3.7984	5.1785	5.0159		1.3908	5.2051	3.8288	4.9640	5.9872	1.0960	2.1626	6.2707	5.4312	2.7576	4.1419	6.2490	4.7109	5.9346
C13	2.8821	2.5081	4.3342	2.4867	1.4633	3.8396	5.1785	3.7984	2.5314	4.3355	5.2051	1.3908		5.0159	4.9640	3.8288	6.2707	2.1626	1.0960	5.9872	6.2490	4.1419	2.7576	5.4312	5.9346	4.7109
C14	2.8821	2.5081	2.4867	4.3342	3.8396	1.4633	3.7984	5.1785	4.3355	2.5314	1.3908	5.2051	5.0159		4.9640	3.8288	2.1626	6.2707	5.9872	1.0960	4.1419	6.2490	5.4312	2.7576	5.9346	4.7109
C15	2.8639	4.3131	2.4773	2.4773	5.1959	5.1959	1.4221	1.4221	6.5886	6.5886	3.8288	3.8288	4.9640	4.9640		7.1770	4.1711	4.1711	5.9442	5.9442	2.1880	2.1880	7.3535	7.3535	1.0947	8.2717
C16	4.3131	2.8639	5.1959	5.1959	2.4773	2.4773	6.5886	6.5886	1.4221	1.4221	4.9640	4.9640	3.8288	3.8288	7.1770		5.9442	5.9442	4.1711	4.1711	7.3535	7.3535	2.1880	2.1880	8.2717	1.0947
H17	3.4932	3.9780	2.2068	4.7141	5.4301	3.4833	2.7553	4.9650	6.2500	4.6907	1.0960	5.9872	6.2707	2.1626	4.1711	5.9442		6.9071	7.3452	2.4990	2.5271	6.0445	7.3278	4.8526	4.8700	6.8647
H18	3.4932	3.9780	4.7141	2.2068	3.4833	5.4301	4.9650	2.7553	4.6907	6.2500	5.9872	1.0960	2.1626	6.2707	4.1711	5.9442	6.9071		2.4990	7.3452	6.0445	2.5271	4.8526	7.3278	4.8700	6.8647
H19	3.9780	3.4932	5.4301	3.4833	2.2068	4.7141	6.2500	4.6907	2.7553	4.9650	6.2707	2.1626	1.0960	5.9872	5.9442	4.1711	7.3452	2.4990		6.9071	7.3278	4.8526	2.5271	6.0445	6.8647	4.8700
H20	3.9780	3.4932	3.4833	5.4301	4.7141	2.2068	4.6907	6.2500	4.9650	2.7553	2.1626	6.2707	5.9872	1.0960	5.9442	4.1711	2.4990	7.3452	6.9071		4.8526	7.3278	6.0445	2.5271	6.8647	4.8700
H21	3.4788	4.6963	2.1864	3.9682	5.9755	4.9740	1.0958	3.4615	7.1822	6.3877	2.7576	5.4312	6.2490	4.1419	2.1880	7.3535	2.5271	6.0445	7.3278	4.8526		4.3650	8.1372	6.8674	2.5149	8.4052
H22	3.4788	4.6963	3.9682	2.1864	4.9740	5.9755	3.4615	1.0958	6.3877	7.1822	5.4312	2.7576	4.1419	6.2490	2.1880	7.3535	6.0445	2.5271	4.8526	7.3278	4.3650		6.8674	8.1372	2.5149	8.4052
H23	4.6963	3.4788	5.9755	4.9740	2.1864	3.9682	7.1822	6.3877	1.0958	3.4615	6.2490	4.1419	2.7576	5.4312	7.3535	2.1880	7.3278	4.8526	2.5271	6.0445	8.1372	6.8674		4.3650	8.4052	2.5149
H24	4.6963	3.4788	4.9740	5.9755	3.9682	2.1864	6.3877	7.1822	3.4615	1.0958	4.1419	6.2490	5.4312	2.7576	7.3535	2.1880	4.8526	7.3278	6.0445	2.5271	6.8674	8.1372	4.3650		8.4052	2.5149
H25	3.9586	5.4078	3.4656	3.4656	6.2637	6.2637	2.1828	2.1828	7.6667	7.6667	4.7109	4.7109	5.9346	5.9346	1.0947	8.2717	4.8700	4.8700	6.8647	6.8647	2.5149	2.5149	8.4052	8.4052		9.3664
H26	5.4078	3.9586	6.2637	6.2637	3.4656	3.4656	7.6667	7.6667	2.1828	2.1828	5.9346	5.9346	4.7109	4.7109	8.2717	1.0947	6.8647	6.8647	4.8700	4.8700	8.4052	8.4052	2.5149	2.5149	9.3664

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.115	C1	C2	C6	120.115
C1	C3	C7	119.265	C1	C3	C11	118.693
C1	C4	C8	119.265	C1	C4	C12	118.693
C2	C1	C3	120.115	C2	C1	C4	120.115
C2	C5	C9	119.265	C2	C5	C13	118.693
C2	C6	C10	119.265	C2	C6	C14	118.693
C3	C1	C4	119.769	C3	C7	C15	120.575
C3	C7	H21	119.297	C3	C11	C14	121.192
C3	C11	H17	118.440	C4	C8	C15	120.575
C4	C8	H22	119.297	C4	C12	C13	121.192
C4	C12	H18	118.440	C5	C2	C6	119.769
C5	C9	C16	120.575	C5	C9	H23	119.297
C5	C13	C12	121.192	C5	C13	H19	118.440
C6	C10	C16	120.575	C6	C10	H24	119.297
C6	C14	C11	121.192	C6	C14	H20	118.440
C7	C3	C11	122.042	C7	C15	C8	120.550
C7	C15	H25	119.725	C8	C4	C12	122.042
C8	C15	H25	119.725	C9	C5	C13	122.042
C9	C16	C10	120.550	C9	C16	H26	119.725
C10	C6	C14	122.042	C10	C16	H26	119.725
C11	C14	H20	120.368	C12	C13	H19	120.368
C13	C12	H18	120.368	C14	C11	H17	120.368
C15	C7	H21	120.128	C15	C8	H22	120.128
C16	C9	H23	120.128	C16	C10	H24	120.128

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)