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	-613.843644
Energy at 298.15K
HF Energy	-611.764220
Nuclear repulsion energy	964.849957

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	3212	3059	0.00
2	A_g	3201	3049	0.00
3	A_g	3184	3032	0.00
4	A_g	1738	1655	0.00
5	A_g	1645	1567	0.00
6	A_g	1478	1407	0.00
7	A_g	1376	1311	0.00
8	A_g	1288	1227	0.00
9	A_g	1195	1138	0.00
10	A_g	1115	1062	0.00
11	A_g	818	779	0.00
12	A_g	603	574	0.00
13	A_g	414	394	0.00
14	A_u	887	845	0.00
15	A_u	849	808	0.00
16	A_u	465	443	0.00
17	A_u	371	353	0.00
18	A_u	149	141	0.00
19	B_1g	859	818	0.00
20	B_1g	778	741	0.00
21	B_1g	487	464	0.00
22	B_1g	243	232	0.00
23	B_1u	3212	3058	67.95
24	B_1u	3185	3033	0.38
25	B_1u	3181	3029	1.96
26	B_1u	1690	1609	11.42
27	B_1u	1518	1445	4.10
28	B_1u	1496	1425	8.63
29	B_1u	1286	1225	3.28
30	B_1u	1139	1085	4.41
31	B_1u	1020	971	0.36
32	B_1u	839	799	4.78
33	B_1u	709	675	0.27
34	B_1u	505	481	1.13
35	B_2g	905	862	0.00
36	B_2g	875	834	0.00
37	B_2g	773	736	0.00
38	B_2g	501	478	0.00
39	B_2g	462	440	0.00
40	B_2g	252	240	0.00
41	B_2g	733i	698i	0.00
42	B_2u	3201	3049	70.41
43	B_2u	3191	3039	20.32
44	B_2u	1700	1619	4.34
45	B_2u	1585	1509	1.79
46	B_2u	1501	1429	4.88
47	B_2u	1328	1265	5.45
48	B_2u	1250	1190	3.84
49	B_2u	1235	1176	7.45
50	B_2u	1162	1106	0.10
51	B_2u	988	941	0.25
52	B_2u	552	526	2.72
53	B_2u	359	342	1.02
54	B_3g	3192	3040	0.00
55	B_3g	3181	3029	0.00
56	B_3g	1688	1607	0.00
57	B_3g	1573	1498	0.00
58	B_3g	1460	1391	0.00
59	B_3g	1410	1342	0.00
60	B_3g	1281	1220	0.00
61	B_3g	1225	1167	0.00
62	B_3g	1136	1082	0.00
63	B_3g	750	714	0.00
64	B_3g	509	485	0.00
65	B_3g	461	439	0.00
66	B_3u	894	851	1.57
67	B_3u	792	754	157.70
68	B_3u	744	709	2.85
69	B_3u	464	442	1.79
70	B_3u	368	350	0.06
71	B_3u	212	202	8.17
72	B_3u	96	91	0.40

Unscaled Zero Point Vibrational Energy (zpe) 44328.1 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 42213.6 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
0.03363	0.01850	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	1.430
C4	-1.231	1.430
C5	-1.231	-1.430
C6	1.231	-1.430
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	3.525
C16	0.000	-3.525
H17	3.409	1.232
H18	-3.409	1.232
H19	-3.409	-1.232
H20	3.409	-1.232
H21	2.154	3.381
H22	-2.154	3.381
H23	-2.154	-3.381
H24	2.154	-3.381
H25	0.000	4.614
H26	0.000	-4.614

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		1.4365	1.4221	1.4221	2.4760	2.4760	2.4365	2.4365	3.7516	3.7516	2.4692	2.4692	2.8369	2.8369	2.8068	4.2434	3.4472	3.4472	3.9271	3.9271	3.4242	3.4242	4.6301	4.6301	3.8961	5.3326
C2	1.4365		2.4760	2.4760	1.4221	1.4221	3.7516	3.7516	2.4365	2.4365	2.8369	2.8369	2.4692	2.4692	4.2434	2.8068	3.9271	3.9271	3.4472	3.4472	4.6301	4.6301	3.4242	3.4242	5.3326	3.8961
C3	1.4221	2.4760		2.4626	3.7739	2.8597	1.4027	2.8165	4.9125	4.2624	1.4475	3.7756	4.2590	2.4452	2.4303	5.1057	2.1865	4.6443	5.3493	3.4388	2.1577	3.9067	5.8819	4.8980	3.4143	6.1684
C4	1.4221	2.4760	2.4626		2.8597	3.7739	2.8165	1.4027	4.2624	4.9125	3.7756	1.4475	2.4452	4.2590	2.4303	5.1057	4.6443	2.1865	3.4388	5.3493	3.9067	2.1577	4.8980	5.8819	3.4143	6.1684
C5	2.4760	1.4221	3.7739	2.8597		2.4626	4.9125	4.2624	1.4027	2.8165	4.2590	2.4452	1.4475	3.7756	5.1057	2.4303	5.3493	3.4388	2.1865	4.6443	5.8819	4.8980	2.1577	3.9067	6.1684	3.4143
C6	2.4760	1.4221	2.8597	3.7739	2.4626		4.2624	4.9125	2.8165	1.4027	2.4452	4.2590	3.7756	1.4475	5.1057	2.4303	3.4388	5.3493	4.6443	2.1865	4.8980	5.8819	3.9067	2.1577	6.1684	3.4143
C7	2.4365	3.7516	1.4027	2.8165	4.9125	4.2624		2.4221	6.1610	5.6649	2.4939	4.2637	5.0865	3.7300	1.3951	6.4719	2.7189	4.8893	6.1531	4.6203	1.0903	3.4090	7.0655	6.2841	2.1545	7.5447
C8	2.4365	3.7516	2.8165	1.4027	4.2624	4.9125	2.4221		5.6649	6.1610	4.2637	2.4939	3.7300	5.0865	1.3951	6.4719	4.8893	2.7189	4.6203	6.1531	3.4090	1.0903	6.2841	7.0655	2.1545	7.5447
C9	3.7516	2.4365	4.9125	4.2624	1.4027	2.8165	6.1610	5.6649		2.4221	5.0865	3.7300	2.4939	4.2637	6.4719	1.3951	6.1531	4.6203	2.7189	4.8893	7.0655	6.2841	1.0903	3.4090	7.5447	2.1545
C10	3.7516	2.4365	4.2624	4.9125	2.8165	1.4027	5.6649	6.1610	2.4221		3.7300	5.0865	4.2637	2.4939	6.4719	1.3951	4.6203	6.1531	4.8893	2.7189	6.2841	7.0655	3.4090	1.0903	7.5447	2.1545
C11	2.4692	2.8369	1.4475	3.7756	4.2590	2.4452	2.4939	4.2637	5.0865	3.7300		4.9378	5.1212	1.3581	3.7677	4.8755	1.0903	5.9036	6.1805	2.1294	2.7198	5.3540	6.1520	4.0718	4.6457	5.8409
C12	2.4692	2.8369	3.7756	1.4475	2.4452	4.2590	4.2637	2.4939	3.7300	5.0865	4.9378		1.3581	5.1212	3.7677	4.8755	5.9036	1.0903	2.1294	6.1805	5.3540	2.7198	4.0718	6.1520	4.6457	5.8409
C13	2.8369	2.4692	4.2590	2.4452	1.4475	3.7756	5.0865	3.7300	2.4939	4.2637	5.1212	1.3581		4.9378	4.8755	3.7677	6.1805	2.1294	1.0903	5.9036	6.1520	4.0718	2.7198	5.3540	5.8409	4.6457
C14	2.8369	2.4692	2.4452	4.2590	3.7756	1.4475	3.7300	5.0865	4.2637	2.4939	1.3581	5.1212	4.9378		4.8755	3.7677	2.1294	6.1805	5.9036	1.0903	4.0718	6.1520	5.3540	2.7198	5.8409	4.6457
C15	2.8068	4.2434	2.4303	2.4303	5.1057	5.1057	1.3951	1.3951	6.4719	6.4719	3.7677	3.7677	4.8755	4.8755		7.0502	4.1085	4.1085	5.8521	5.8521	2.1584	2.1584	7.2336	7.2336	1.0893	8.1395
C16	4.2434	2.8068	5.1057	5.1057	2.4303	2.4303	6.4719	6.4719	1.3951	1.3951	4.8755	4.8755	3.7677	3.7677	7.0502		5.8521	5.8521	4.1085	4.1085	7.2336	7.2336	2.1584	2.1584	8.1395	1.0893
H17	3.4472	3.9271	2.1865	4.6443	5.3493	3.4388	2.7189	4.8893	6.1531	4.6203	1.0903	5.9036	6.1805	2.1294	4.1085	5.8521		6.8176	7.2490	2.4634	2.4886	5.9630	7.2258	4.7800	4.8023	6.7673
H18	3.4472	3.9271	4.6443	2.1865	3.4388	5.3493	4.8893	2.7189	4.6203	6.1531	5.9036	1.0903	2.1294	6.1805	4.1085	5.8521	6.8176		2.4634	7.2490	5.9630	2.4886	4.7800	7.2258	4.8023	6.7673
H19	3.9271	3.4472	5.3493	3.4388	2.1865	4.6443	6.1531	4.6203	2.7189	4.8893	6.1805	2.1294	1.0903	5.9036	5.8521	4.1085	7.2490	2.4634		6.8176	7.2258	4.7800	2.4886	5.9630	6.7673	4.8023
H20	3.9271	3.4472	3.4388	5.3493	4.6443	2.1865	4.6203	6.1531	4.8893	2.7189	2.1294	6.1805	5.9036	1.0903	5.8521	4.1085	2.4634	7.2490	6.8176		4.7800	7.2258	5.9630	2.4886	6.7673	4.8023
H21	3.4242	4.6301	2.1577	3.9067	5.8819	4.8980	1.0903	3.4090	7.0655	6.2841	2.7198	5.3540	6.1520	4.0718	2.1584	7.2336	2.4886	5.9630	7.2258	4.7800		4.3071	8.0164	6.7610	2.4820	8.2799
H22	3.4242	4.6301	3.9067	2.1577	4.8980	5.8819	3.4090	1.0903	6.2841	7.0655	5.3540	2.7198	4.0718	6.1520	2.1584	7.2336	5.9630	2.4886	4.7800	7.2258	4.3071		6.7610	8.0164	2.4820	8.2799
H23	4.6301	3.4242	5.8819	4.8980	2.1577	3.9067	7.0655	6.2841	1.0903	3.4090	6.1520	4.0718	2.7198	5.3540	7.2336	2.1584	7.2258	4.7800	2.4886	5.9630	8.0164	6.7610		4.3071	8.2799	2.4820
H24	4.6301	3.4242	4.8980	5.8819	3.9067	2.1577	6.2841	7.0655	3.4090	1.0903	4.0718	6.1520	5.3540	2.7198	7.2336	2.1584	4.7800	7.2258	5.9630	2.4886	6.7610	8.0164	4.3071		8.2799	2.4820
H25	3.8961	5.3326	3.4143	3.4143	6.1684	6.1684	2.1545	2.1545	7.5447	7.5447	4.6457	4.6457	5.8409	5.8409	1.0893	8.1395	4.8023	4.8023	6.7673	6.7673	2.4820	2.4820	8.2799	8.2799		9.2288
H26	5.3326	3.8961	6.1684	6.1684	3.4143	3.4143	7.5447	7.5447	2.1545	2.1545	5.8409	5.8409	4.6457	4.6457	8.1395	1.0893	6.7673	6.7673	4.8023	4.8023	8.2799	8.2799	2.4820	2.4820	9.2288

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.025	C1	C2	C6	120.025
C1	C3	C7	119.197	C1	C3	C11	118.731
C1	C4	C8	119.197	C1	C4	C12	118.731
C2	C1	C3	120.025	C2	C1	C4	120.025
C2	C5	C9	119.197	C2	C5	C13	118.731
C2	C6	C10	119.197	C2	C6	C14	118.731
C3	C1	C4	119.951	C3	C7	C15	120.595
C3	C7	H21	119.350	C3	C11	C14	121.245
C3	C11	H17	118.300	C4	C8	C15	120.595
C4	C8	H22	119.350	C4	C12	C13	121.245
C4	C12	H18	118.300	C5	C2	C6	119.951
C5	C9	C16	120.595	C5	C9	H23	119.350
C5	C13	C12	121.245	C5	C13	H19	118.300
C6	C10	C16	120.595	C6	C10	H24	119.350
C6	C14	C11	121.245	C6	C14	H20	118.300
C7	C3	C11	122.072	C7	C15	C8	120.465
C7	C15	H25	119.767	C8	C4	C12	122.072
C8	C15	H25	119.767	C9	C5	C13	122.072
C9	C16	C10	120.465	C9	C16	H26	119.767
C10	C6	C14	122.072	C10	C16	H26	119.767
C11	C14	H20	120.456	C12	C13	H19	120.456
C13	C12	H18	120.456	C14	C11	H17	120.456
C15	C7	H21	120.055	C15	C8	H22	120.055
C16	C9	H23	120.055	C16	C10	H24	120.055

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)