CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-94.634780
Energy at 298.15K
HF Energy	-93.386906
Nuclear repulsion energy	452.147471

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3175	3068	0.00
2	A_g	3161	3055	0.00
3	A_g	3136	3030	0.00
4	A_g	1645	1589	0.00
5	A_g	1551	1498	0.00
6	A_g	1427	1379	0.00
7	A_g	1335	1290	0.00
8	A_g	1259	1216	0.00
9	A_g	1158	1119	0.00
10	A_g	1062	1026	0.00
11	A_g	796	769	0.00
12	A_g	568	549	0.00
13	A_g	399	385	0.00
14	A_u	873	844	0.00
15	A_u	831	803	0.00
16	A_u	369	357	0.00
17	A_u	276	266	0.00
18	A_u	130	125	0.00
19	B_1g	841	813	0.00
20	B_1g	770	744	0.00
21	B_1g	434	419	0.00
22	B_1g	232	224	0.00
23	B_1u	3174	3067	122.77
24	B_1u	3136	3030	0.00
25	B_1u	3130	3025	9.11
26	B_1u	1608	1554	3.54
27	B_1u	1466	1417	3.18
28	B_1u	1437	1388	9.82
29	B_1u	1262	1219	4.16
30	B_1u	1092	1056	6.99
31	B_1u	973	940	0.07
32	B_1u	807	779	3.98
33	B_1u	687	664	1.16
34	B_1u	477	461	0.76
35	B_2g	876	847	0.00
36	B_2g	852	823	0.00
37	B_2g	755	729	0.00
38	B_2g	495	478	0.00
39	B_2g	456	441	0.00
40	B_2g	250	242	0.00
41	B_2g	1653i	1598i	0.00
42	B_2u	3161	3055	110.68
43	B_2u	3153	3046	34.55
44	B_2u	1594	1540	2.15
45	B_2u	1499	1448	1.34
46	B_2u	1445	1397	3.92
47	B_2u	1410	1363	3.99
48	B_2u	1223	1181	5.24
49	B_2u	1204	1164	11.47
50	B_2u	1177	1138	1.03
51	B_2u	950	918	0.10
52	B_2u	532	514	2.54
53	B_2u	347	335	1.34
54	B_3g	3153	3046	0.00
55	B_3g	3130	3025	0.00
56	B_3g	1600	1546	0.00
57	B_3g	1506	1455	0.00
58	B_3g	1447	1398	0.00
59	B_3g	1420	1372	0.00
60	B_3g	1254	1212	0.00
61	B_3g	1198	1157	0.00
62	B_3g	1107	1069	0.00
63	B_3g	724	699	0.00
64	B_3g	493	477	0.00
65	B_3g	440	425	0.00
66	B_3u	858	829	0.11
67	B_3u	783	757	283.51
68	B_3u	734	709	19.59
69	B_3u	472	456	3.02
70	B_3u	210	203	13.07
71	B_3u	99	96	0.47
72	B_3u	483i	466i	3.11

Unscaled Zero Point Vibrational Energy (zpe) 42270.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 40846.4 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/CEP-31G

A	B	C
0.03180	0.01750	0.01129

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

Geometric Data calculated at MP2/CEP-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.733
C2	0.000	-0.733
C3	1.271	1.468
C4	-1.271	1.468
C5	-1.271	-1.468
C6	1.271	-1.468
C7	1.250	2.914
C8	-1.250	2.914
C9	-1.250	-2.914
C10	1.250	-2.914
C11	2.537	0.705
C12	-2.537	0.705
C13	-2.537	-0.705
C14	2.537	-0.705
C15	0.000	3.626
C16	0.000	-3.626
H17	3.487	1.262
H18	-3.487	1.262
H19	-3.487	-1.262
H20	3.487	-1.262
H21	2.203	3.466
H22	-2.203	3.466
H23	-2.203	-3.466
H24	2.203	-3.466
H25	0.000	4.727
H26	0.000	-4.727

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		1.4652	1.4684	1.4684	2.5410	2.5410	2.5142	2.5142	3.8548	3.8548	2.5370	2.5370	2.9158	2.9158	2.8932	4.3583	3.5270	3.5270	4.0170	4.0170	3.5108	3.5108	4.7417	4.7417	3.9942	5.4594
C2	1.4652		2.5410	2.5410	1.4684	1.4684	3.8548	3.8548	2.5142	2.5142	2.9158	2.9158	2.5370	2.5370	4.3583	2.8932	4.0170	4.0170	3.5270	3.5270	4.7417	4.7417	3.5108	3.5108	5.4594	3.9942
C3	1.4684	2.5410		2.5423	3.8832	2.9353	1.4463	2.9069	5.0553	4.3815	1.4778	3.8836	4.3841	2.5143	2.5046	5.2496	2.2255	4.7627	5.4854	3.5156	2.2052	4.0078	6.0343	5.0213	3.4982	6.3235
C4	1.4684	2.5410	2.5423		2.9353	3.8832	2.9069	1.4463	4.3815	5.0553	3.8836	1.4778	2.5143	4.3841	2.5046	5.2496	4.7627	2.2255	3.5156	5.4854	4.0078	2.2052	5.0213	6.0343	3.4982	6.3235
C5	2.5410	1.4684	3.8832	2.9353		2.5423	5.0553	4.3815	1.4463	2.9069	4.3841	2.5143	1.4778	3.8836	5.2496	2.5046	5.4854	3.5156	2.2255	4.7627	6.0343	5.0213	2.2052	4.0078	6.3235	3.4982
C6	2.5410	1.4684	2.9353	3.8832	2.5423		4.3815	5.0553	2.9069	1.4463	2.5143	4.3841	3.8836	1.4778	5.2496	2.5046	3.5156	5.4854	4.7627	2.2255	5.0213	6.0343	4.0078	2.2052	6.3235	3.4982
C7	2.5142	3.8548	1.4463	2.9069	5.0553	4.3815		2.5010	6.3416	5.8276	2.5562	4.3845	5.2381	3.8404	1.4390	6.6580	2.7806	5.0174	6.3149	4.7367	1.1010	3.4971	7.2548	6.4509	2.2024	7.7422
C8	2.5142	3.8548	2.9069	1.4463	4.3815	5.0553	2.5010		5.8276	6.3416	4.3845	2.5562	3.8404	5.2381	1.4390	6.6580	5.0174	2.7806	4.7367	6.3149	3.4971	1.1010	6.4509	7.2548	2.2024	7.7422
C9	3.8548	2.5142	5.0553	4.3815	1.4463	2.9069	6.3416	5.8276		2.5010	5.2381	3.8404	2.5562	4.3845	6.6580	1.4390	6.3149	4.7367	2.7806	5.0174	7.2548	6.4509	1.1010	3.4971	7.7422	2.2024
C10	3.8548	2.5142	4.3815	5.0553	2.9069	1.4463	5.8276	6.3416	2.5010		3.8404	5.2381	4.3845	2.5562	6.6580	1.4390	4.7367	6.3149	5.0174	2.7806	6.4509	7.2548	3.4971	1.1010	7.7422	2.2024
C11	2.5370	2.9158	1.4778	3.8836	4.3841	2.5143	2.5562	4.3845	5.2381	3.8404		5.0737	5.2659	1.4096	3.8688	5.0189	1.1013	6.0496	6.3368	2.1840	2.7818	5.4854	6.3137	4.1846	4.7552	5.9948
C12	2.5370	2.9158	3.8836	1.4778	2.5143	4.3841	4.3845	2.5562	3.8404	5.2381	5.0737		1.4096	5.2659	3.8688	5.0189	6.0496	1.1013	2.1840	6.3368	5.4854	2.7818	4.1846	6.3137	4.7552	5.9948
C13	2.9158	2.5370	4.3841	2.5143	1.4778	3.8836	5.2381	3.8404	2.5562	4.3845	5.2659	1.4096		5.0737	5.0189	3.8688	6.3368	2.1840	1.1013	6.0496	6.3137	4.1846	2.7818	5.4854	5.9948	4.7552
C14	2.9158	2.5370	2.5143	4.3841	3.8836	1.4778	3.8404	5.2381	4.3845	2.5562	1.4096	5.2659	5.0737		5.0189	3.8688	2.1840	6.3368	6.0496	1.1013	4.1846	6.3137	5.4854	2.7818	5.9948	4.7552
C15	2.8932	4.3583	2.5046	2.5046	5.2496	5.2496	1.4390	1.4390	6.6580	6.6580	3.8688	3.8688	5.0189	5.0189		7.2515	4.2129	4.2129	6.0038	6.0038	2.2085	2.2085	7.4264	7.4264	1.1010	8.3525
C16	4.3583	2.8932	5.2496	5.2496	2.5046	2.5046	6.6580	6.6580	1.4390	1.4390	5.0189	5.0189	3.8688	3.8688	7.2515		6.0038	6.0038	4.2129	4.2129	7.4264	7.4264	2.2085	2.2085	8.3525	1.1010
H17	3.5270	4.0170	2.2255	4.7627	5.4854	3.5156	2.7806	5.0174	6.3149	4.7367	1.1013	6.0496	6.3368	2.1840	4.2129	6.0038		6.9741	7.4166	2.5233	2.5516	6.1020	7.3979	4.8994	4.9160	6.9297
H18	3.5270	4.0170	4.7627	2.2255	3.5156	5.4854	5.0174	2.7806	4.7367	6.3149	6.0496	1.1013	2.1840	6.3368	4.2129	6.0038	6.9741		2.5233	7.4166	6.1020	2.5516	4.8994	7.3979	4.9160	6.9297
H19	4.0170	3.5270	5.4854	3.5156	2.2255	4.7627	6.3149	4.7367	2.7806	5.0174	6.3368	2.1840	1.1013	6.0496	6.0038	4.2129	7.4166	2.5233		6.9741	7.3979	4.8994	2.5516	6.1020	6.9297	4.9160
H20	4.0170	3.5270	3.5156	5.4854	4.7627	2.2255	4.7367	6.3149	5.0174	2.7806	2.1840	6.3368	6.0496	1.1013	6.0038	4.2129	2.5233	7.4166	6.9741		4.8994	7.3979	6.1020	2.5516	6.9297	4.9160
H21	3.5108	4.7417	2.2052	4.0078	6.0343	5.0213	1.1010	3.4971	7.2548	6.4509	2.7818	5.4854	6.3137	4.1846	2.2085	7.4264	2.5516	6.1020	7.3979	4.8994		4.4054	8.2142	6.9329	2.5378	8.4842
H22	3.5108	4.7417	4.0078	2.2052	5.0213	6.0343	3.4971	1.1010	6.4509	7.2548	5.4854	2.7818	4.1846	6.3137	2.2085	7.4264	6.1020	2.5516	4.8994	7.3979	4.4054		6.9329	8.2142	2.5378	8.4842
H23	4.7417	3.5108	6.0343	5.0213	2.2052	4.0078	7.2548	6.4509	1.1010	3.4971	6.3137	4.1846	2.7818	5.4854	7.4264	2.2085	7.3979	4.8994	2.5516	6.1020	8.2142	6.9329		4.4054	8.4842	2.5378
H24	4.7417	3.5108	5.0213	6.0343	4.0078	2.2052	6.4509	7.2548	3.4971	1.1010	4.1846	6.3137	5.4854	2.7818	7.4264	2.2085	4.8994	7.3979	6.1020	2.5516	6.9329	8.2142	4.4054		8.4842	2.5378
H25	3.9942	5.4594	3.4982	3.4982	6.3235	6.3235	2.2024	2.2024	7.7422	7.7422	4.7552	4.7552	5.9948	5.9948	1.1010	8.3525	4.9160	4.9160	6.9297	6.9297	2.5378	2.5378	8.4842	8.4842		9.4536
H26	5.4594	3.9942	6.3235	6.3235	3.4982	3.4982	7.7422	7.7422	2.2024	2.2024	5.9948	5.9948	4.7552	4.7552	8.3525	1.1010	6.9297	6.9297	4.9160	4.9160	8.4842	8.4842	2.5378	2.5378	9.4536

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.040	C1	C2	C6	120.040
C1	C3	C7	119.222	C1	C3	C11	118.883
C1	C4	C8	119.222	C1	C4	C12	118.883
C2	C1	C3	120.040	C2	C1	C4	120.040
C2	C5	C9	119.222	C2	C5	C13	118.883
C2	C6	C10	119.222	C2	C6	C14	118.883
C3	C1	C4	119.920	C3	C7	C15	120.473
C3	C7	H21	119.314	C3	C11	C14	121.077
C3	C11	H17	118.553	C4	C8	C15	120.473
C4	C8	H22	119.314	C4	C12	C13	121.077
C4	C12	H18	118.553	C5	C2	C6	119.920
C5	C9	C16	120.473	C5	C9	H23	119.314
C5	C13	C12	121.077	C5	C13	H19	118.553
C6	C10	C16	120.473	C6	C10	H24	119.314
C6	C14	C11	121.077	C6	C14	H20	118.553
C7	C3	C11	121.895	C7	C15	C8	120.689
C7	C15	H25	119.656	C8	C4	C12	121.895
C8	C15	H25	119.656	C9	C5	C13	121.895
C9	C16	C10	120.689	C9	C16	H26	119.656
C10	C6	C14	121.895	C10	C16	H26	119.656
C11	C14	H20	120.370	C12	C13	H19	120.370
C13	C12	H18	120.370	C14	C11	H17	120.370
C15	C7	H21	120.212	C15	C8	H22	120.212
C16	C9	H23	120.212	C16	C10	H24	120.212

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)