CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-613.923290
Energy at 298.15K
HF Energy	-611.783234
Nuclear repulsion energy	965.400283

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 QCISD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3261	3070	0.00
2	A_g	3250	3060	0.00
3	A_g	3233	3043	0.00
4	A_g	1741	1639	0.00
5	A_g	1649	1553	0.00
6	A_g	1480	1393	0.00
7	A_g	1376	1296	0.00
8	A_g	1290	1214	0.00
9	A_g	1194	1124	0.00
10	A_g	1114	1049	0.00
11	A_g	818	770	0.00
12	A_g	603	568	0.00
13	A_g	414	390	0.00
14	A_u	911	857	0.00
15	A_u	865	815	0.00
16	A_u	448	422	0.00
17	A_u	367	345	0.00
18	A_u	148	140	0.00
19	B_1g	874	823	0.00
20	B_1g	785	739	0.00
21	B_1g	482	454	0.00
22	B_1g	243	228	0.00
23	B_1u	3260	3069	71.57
24	B_1u	3233	3044	0.23
25	B_1u	3229	3040	2.14
26	B_1u	1694	1594	9.79
27	B_1u	1521	1432	2.44
28	B_1u	1500	1412	8.79
29	B_1u	1290	1214	1.94
30	B_1u	1138	1072	3.48
31	B_1u	1019	960	0.41
32	B_1u	839	790	4.45
33	B_1u	709	667	0.30
34	B_1u	504	475	1.13
35	B_2g	928	874	0.00
36	B_2g	900	847	0.00
37	B_2g	781	735	0.00
38	B_2g	494	465	0.00
39	B_2g	457	430	0.00
40	B_2g	250	236	0.00
41	B_2g	788i	742i	0.00
42	B_2u	3250	3059	74.57
43	B_2u	3240	3050	21.74
44	B_2u	1703	1603	3.34
45	B_2u	1588	1495	1.73
46	B_2u	1507	1418	3.95
47	B_2u	1332	1254	3.82
48	B_2u	1250	1177	2.61
49	B_2u	1235	1162	7.63
50	B_2u	1160	1092	0.01
51	B_2u	988	930	0.33
52	B_2u	552	520	2.69
53	B_2u	359	338	0.95
54	B_3g	3241	3051	0.00
55	B_3g	3229	3040	0.00
56	B_3g	1690	1591	0.00
57	B_3g	1578	1486	0.00
58	B_3g	1467	1381	0.00
59	B_3g	1412	1329	0.00
60	B_3g	1284	1209	0.00
61	B_3g	1224	1152	0.00
62	B_3g	1137	1070	0.00
63	B_3g	750	706	0.00
64	B_3g	508	478	0.00
65	B_3g	461	434	0.00
66	B_3u	918	864	0.64
67	B_3u	800	753	139.04
68	B_3u	752	708	2.26
69	B_3u	459	433	1.45
70	B_3u	330	310	0.07
71	B_3u	211	199	7.15
72	B_3u	96	90	0.35

Unscaled Zero Point Vibrational Energy (zpe) 44606.7 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 41992.7 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 QCISD/6-31G**

A	B	C
0.03365	0.01852	0.01194

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

Geometric Data calculated at QCISD/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.718
C2	0.000	-0.718
C3	1.231	1.429
C4	-1.231	1.429
C5	-1.231	-1.429
C6	1.231	-1.429
C7	1.211	2.832
C8	-1.211	2.832
C9	-1.211	-2.832
C10	1.211	-2.832
C11	2.469	0.679
C12	-2.469	0.679
C13	-2.469	-0.679
C14	2.469	-0.679
C15	0.000	3.524
C16	0.000	-3.524
H17	3.403	1.229
H18	-3.403	1.229
H19	-3.403	-1.229
H20	3.403	-1.229
H21	2.148	3.376
H22	-2.148	3.376
H23	-2.148	-3.376
H24	2.148	-3.376
H25	0.000	4.607
H26	0.000	-4.607

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		1.4362	1.4218	1.4218	2.4753	2.4753	2.4359	2.4359	3.7506	3.7506	2.4690	2.4690	2.8365	2.8365	2.8061	4.2422	3.4409	3.4409	3.9204	3.9204	3.4174	3.4174	4.6233	4.6233	3.8890	5.3252
C2	1.4362		2.4753	2.4753	1.4218	1.4218	3.7506	3.7506	2.4359	2.4359	2.8365	2.8365	2.4690	2.4690	4.2422	2.8061	3.9204	3.9204	3.4409	3.4409	4.6233	4.6233	3.4174	3.4174	5.3252	3.8890
C3	1.4218	2.4753		2.4622	3.7730	2.8588	1.4024	2.8159	4.9112	4.2612	1.4474	3.7751	4.2583	2.4447	2.4297	5.1043	2.1808	4.6381	5.3422	3.4327	2.1516	3.8998	5.8745	4.8919	3.4078	6.1608
C4	1.4218	2.4753	2.4622		2.8588	3.7730	2.8159	1.4024	4.2612	4.9112	3.7751	1.4474	2.4447	4.2583	2.4297	5.1043	4.6381	2.1808	3.4327	5.3422	3.8998	2.1516	4.8919	5.8745	3.4078	6.1608
C5	2.4753	1.4218	3.7730	2.8588		2.4622	4.9112	4.2612	1.4024	2.8159	4.2583	2.4447	1.4474	3.7751	5.1043	2.4297	5.3422	3.4327	2.1808	4.6381	5.8745	4.8919	2.1516	3.8998	6.1608	3.4078
C6	2.4753	1.4218	2.8588	3.7730	2.4622		4.2612	4.9112	2.8159	1.4024	2.4447	4.2583	3.7751	1.4474	5.1043	2.4297	3.4327	5.3422	4.6381	2.1808	4.8919	5.8745	3.8998	2.1516	6.1608	3.4078
C7	2.4359	3.7506	1.4024	2.8159	4.9112	4.2612		2.4216	6.1594	5.6634	2.4933	4.2630	5.0855	3.7291	1.3948	6.4702	2.7153	4.8840	6.1461	4.6145	1.0839	3.4029	7.0581	6.2778	2.1490	7.5367
C8	2.4359	3.7506	2.8159	1.4024	4.2612	4.9112	2.4216		5.6634	6.1594	4.2630	2.4933	3.7291	5.0855	1.3948	6.4702	4.8840	2.7153	4.6145	6.1461	3.4029	1.0839	6.2778	7.0581	2.1490	7.5367
C9	3.7506	2.4359	4.9112	4.2612	1.4024	2.8159	6.1594	5.6634		2.4216	5.0855	3.7291	2.4933	4.2630	6.4702	1.3948	6.1461	4.6145	2.7153	4.8840	7.0581	6.2778	1.0839	3.4029	7.5367	2.1490
C10	3.7506	2.4359	4.2612	4.9112	2.8159	1.4024	5.6634	6.1594	2.4216		3.7291	5.0855	4.2630	2.4933	6.4702	1.3948	4.6145	6.1461	4.8840	2.7153	6.2778	7.0581	3.4029	1.0839	7.5367	2.1490
C11	2.4690	2.8365	1.4474	3.7751	4.2583	2.4447	2.4933	4.2630	5.0855	3.7291		4.9373	5.1206	1.3578	3.7669	4.8744	1.0840	5.8971	6.1736	2.1243	2.7158	5.3469	6.1446	4.0673	4.6395	5.8340
C12	2.4690	2.8365	3.7751	1.4474	2.4447	4.2583	4.2630	2.4933	3.7291	5.0855	4.9373		1.3578	5.1206	3.7669	4.8744	5.8971	1.0840	2.1243	6.1736	5.3469	2.7158	4.0673	6.1446	4.6395	5.8340
C13	2.8365	2.4690	4.2583	2.4447	1.4474	3.7751	5.0855	3.7291	2.4933	4.2630	5.1206	1.3578		4.9373	4.8744	3.7669	6.1736	2.1243	1.0840	5.8971	6.1446	4.0673	2.7158	5.3469	5.8340	4.6395
C14	2.8365	2.4690	2.4447	4.2583	3.7751	1.4474	3.7291	5.0855	4.2630	2.4933	1.3578	5.1206	4.9373		4.8744	3.7669	2.1243	6.1736	5.8971	1.0840	4.0673	6.1446	5.3469	2.7158	5.8340	4.6395
C15	2.8061	4.2422	2.4297	2.4297	5.1043	5.1043	1.3948	1.3948	6.4702	6.4702	3.7669	3.7669	4.8744	4.8744		7.0483	4.1044	4.1044	5.8456	5.8456	2.1534	2.1534	7.2266	7.2266	1.0829	8.1313
C16	4.2422	2.8061	5.1043	5.1043	2.4297	2.4297	6.4702	6.4702	1.3948	1.3948	4.8744	4.8744	3.7669	3.7669	7.0483		5.8456	5.8456	4.1044	4.1044	7.2266	7.2266	2.1534	2.1534	8.1313	1.0829
H17	3.4409	3.9204	2.1808	4.6381	5.3422	3.4327	2.7153	4.8840	6.1461	4.6145	1.0840	5.8971	6.1736	2.1243	4.1044	5.8456		6.8054	7.2357	2.4581	2.4863	5.9517	7.2123	4.7726	4.7948	6.7557
H18	3.4409	3.9204	4.6381	2.1808	3.4327	5.3422	4.8840	2.7153	4.6145	6.1461	5.8971	1.0840	2.1243	6.1736	4.1044	5.8456	6.8054		2.4581	7.2357	5.9517	2.4863	4.7726	7.2123	4.7948	6.7557
H19	3.9204	3.4409	5.3422	3.4327	2.1808	4.6381	6.1461	4.6145	2.7153	4.8840	6.1736	2.1243	1.0840	5.8971	5.8456	4.1044	7.2357	2.4581		6.8054	7.2123	4.7726	2.4863	5.9517	6.7557	4.7948
H20	3.9204	3.4409	3.4327	5.3422	4.6381	2.1808	4.6145	6.1461	4.8840	2.7153	2.1243	6.1736	5.8971	1.0840	5.8456	4.1044	2.4581	7.2357	6.8054		4.7726	7.2123	5.9517	2.4863	6.7557	4.7948
H21	3.4174	4.6233	2.1516	3.8998	5.8745	4.8919	1.0839	3.4029	7.0581	6.2778	2.7158	5.3469	6.1446	4.0673	2.1534	7.2266	2.4863	5.9517	7.2123	4.7726		4.2967	8.0027	6.7515	2.4762	8.2669
H22	3.4174	4.6233	3.8998	2.1516	4.8919	5.8745	3.4029	1.0839	6.2778	7.0581	5.3469	2.7158	4.0673	6.1446	2.1534	7.2266	5.9517	2.4863	4.7726	7.2123	4.2967		6.7515	8.0027	2.4762	8.2669
H23	4.6233	3.4174	5.8745	4.8919	2.1516	3.8998	7.0581	6.2778	1.0839	3.4029	6.1446	4.0673	2.7158	5.3469	7.2266	2.1534	7.2123	4.7726	2.4863	5.9517	8.0027	6.7515		4.2967	8.2669	2.4762
H24	4.6233	3.4174	4.8919	5.8745	3.8998	2.1516	6.2778	7.0581	3.4029	1.0839	4.0673	6.1446	5.3469	2.7158	7.2266	2.1534	4.7726	7.2123	5.9517	2.4863	6.7515	8.0027	4.2967		8.2669	2.4762
H25	3.8890	5.3252	3.4078	3.4078	6.1608	6.1608	2.1490	2.1490	7.5367	7.5367	4.6395	4.6395	5.8340	5.8340	1.0829	8.1313	4.7948	4.7948	6.7557	6.7557	2.4762	2.4762	8.2669	8.2669		9.2142
H26	5.3252	3.8890	6.1608	6.1608	3.4078	3.4078	7.5367	7.5367	2.1490	2.1490	5.8340	5.8340	4.6395	4.6395	8.1313	1.0829	6.7557	6.7557	4.7948	4.7948	8.2669	8.2669	2.4762	2.4762	9.2142

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.020	C1	C2	C6	120.020
C1	C3	C7	119.191	C1	C3	C11	118.746
C1	C4	C8	119.191	C1	C4	C12	118.746
C2	C1	C3	120.020	C2	C1	C4	120.020
C2	C5	C9	119.191	C2	C5	C13	118.746
C2	C6	C10	119.191	C2	C6	C14	118.746
C3	C1	C4	119.961	C3	C7	C15	120.593
C3	C7	H21	119.298	C3	C11	C14	121.235
C3	C11	H17	118.268	C4	C8	C15	120.593
C4	C8	H22	119.298	C4	C12	C13	121.235
C4	C12	H18	118.268	C5	C2	C6	119.961
C5	C9	C16	120.593	C5	C9	H23	119.298
C5	C13	C12	121.235	C5	C13	H19	118.268
C6	C10	C16	120.593	C6	C10	H24	119.298
C6	C14	C11	121.235	C6	C14	H20	118.268
C7	C3	C11	122.063	C7	C15	C8	120.470
C7	C15	H25	119.765	C8	C4	C12	122.063
C8	C15	H25	119.765	C9	C5	C13	122.063
C9	C16	C10	120.470	C9	C16	H26	119.765
C10	C6	C14	122.063	C10	C16	H26	119.765
C11	C14	H20	120.498	C12	C13	H19	120.498
C13	C12	H18	120.498	C14	C11	H17	120.498
C15	C7	H21	120.109	C15	C8	H22	120.109
C16	C9	H23	120.109	C16	C10	H24	120.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)