CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-609.806010
Energy at 298.15K
HF Energy	-608.334174
Nuclear repulsion energy	957.861527

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	3065	0.00
2	A_g	3146	3049	0.00
3	A_g	3130	3033	0.00
4	A_g	1653	1602	0.00
5	A_g	1585	1536	0.00
6	A_g	1408	1364	0.00
7	A_g	1344	1303	0.00
8	A_g	1250	1211	0.00
9	A_g	1186	1150	0.00
10	A_g	1083	1050	0.00
11	A_g	822	797	0.00
12	A_g	580	562	0.00
13	A_g	417	404	0.00
14	A_u	908	880	0.00
15	A_u	861	834	0.00
16	A_u	570	552	0.00
17	A_u	377	365	0.00
18	A_u	146	142	0.00
19	B_1g	868	842	0.00
20	B_1g	767	743	0.00
21	B_1g	486	471	0.00
22	B_1g	241	233	0.00
23	B_1u	3162	3064	52.69
24	B_1u	3130	3033	0.38
25	B_1u	3123	3027	1.53
26	B_1u	1610	1560	10.96
27	B_1u	1485	1439	5.21
28	B_1u	1448	1404	6.01
29	B_1u	1278	1239	2.37
30	B_1u	1117	1083	3.24
31	B_1u	1024	993	0.06
32	B_1u	836	810	4.64
33	B_1u	711	689	0.08
34	B_1u	511	496	0.76
35	B_2g	925	896	0.00
36	B_2g	907	879	0.00
37	B_2g	769	745	0.00
38	B_2g	559	542	0.00
39	B_2g	482	467	0.00
40	B_2g	248	240	0.00
41	B_2g	108i	105i	0.00
42	B_2u	3146	3049	57.18
43	B_2u	3136	3039	16.32
44	B_2u	1629	1579	5.55
45	B_2u	1516	1470	4.76
46	B_2u	1467	1422	1.93
47	B_2u	1292	1252	6.21
48	B_2u	1242	1204	7.38
49	B_2u	1212	1175	0.12
50	B_2u	1107	1073	0.01
51	B_2u	950	921	0.21
52	B_2u	563	545	2.36
53	B_2u	361	350	0.83
54	B_3g	3136	3040	0.00
55	B_3g	3123	3027	0.00
56	B_3g	1597	1548	0.00
57	B_3g	1525	1478	0.00
58	B_3g	1459	1414	0.00
59	B_3g	1318	1277	0.00
60	B_3g	1279	1240	0.00
61	B_3g	1225	1187	0.00
62	B_3g	1113	1079	0.00
63	B_3g	755	731	0.00
64	B_3g	515	499	0.00
65	B_3g	467	453	0.00
66	B_3u	920	892	0.32
67	B_3u	787	763	184.43
68	B_3u	733	710	1.61
69	B_3u	578	561	0.35
70	B_3u	453	439	2.70
71	B_3u	203	197	11.38
72	B_3u	93	90	0.66

Unscaled Zero Point Vibrational Energy (zpe) 44050.8 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 42694.0 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/3-21G

A	B	C
0.03310	0.01824	0.01176

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

Geometric Data calculated at QCISD/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.725
C2	0.000	-0.725
C3	1.239	1.441
C4	-1.239	1.441
C5	-1.239	-1.441
C6	1.239	-1.441
C7	1.220	2.854
C8	-1.220	2.854
C9	-1.220	-2.854
C10	1.220	-2.854
C11	2.491	0.682
C12	-2.491	0.682
C13	-2.491	-0.682
C14	2.491	-0.682
C15	0.000	3.551
C16	0.000	-3.551
H17	3.429	1.240
H18	-3.429	1.240
H19	-3.429	-1.240
H20	3.429	-1.240
H21	2.164	3.402
H22	-2.164	3.402
H23	-2.164	-3.402
H24	2.164	-3.402
H25	0.000	4.641
H26	0.000	-4.641

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		1.4498	1.4316	1.4316	2.4957	2.4957	2.4536	2.4536	3.7808	3.7808	2.4911	2.4911	2.8608	2.8608	2.8259	4.2757	3.4678	3.4678	3.9524	3.9524	3.4422	3.4422	4.6597	4.6597	3.9160	5.3657
C2	1.4498		2.4957	2.4957	1.4316	1.4316	3.7808	3.7808	2.4536	2.4536	2.8608	2.8608	2.4911	2.4911	4.2757	2.8259	3.9524	3.9524	3.4678	3.4678	4.6597	4.6597	3.4422	3.4422	5.3657	3.9160
C3	1.4316	2.4957		2.4790	3.8018	2.8824	1.4125	2.8363	4.9493	4.2949	1.4633	3.8066	4.2923	2.4648	2.4467	5.1436	2.1991	4.6731	5.3840	3.4620	2.1676	3.9279	5.9194	4.9304	3.4313	6.2071
C4	1.4316	2.4957	2.4790		2.8824	3.8018	2.8363	1.4125	4.2949	4.9493	3.8066	1.4633	2.4648	4.2923	2.4467	5.1436	4.6731	2.1991	3.4620	5.3840	3.9279	2.1676	4.9304	5.9194	3.4313	6.2071
C5	2.4957	1.4316	3.8018	2.8824		2.4790	4.9493	4.2949	1.4125	2.8363	4.2923	2.4648	1.4633	3.8066	5.1436	2.4467	5.3840	3.4620	2.1991	4.6731	5.9194	4.9304	2.1676	3.9279	6.2071	3.4313
C6	2.4957	1.4316	2.8824	3.8018	2.4790		4.2949	4.9493	2.8363	1.4125	2.4648	4.2923	3.8066	1.4633	5.1436	2.4467	3.4620	5.3840	4.6731	2.1991	4.9304	5.9194	3.9279	2.1676	6.2071	3.4313
C7	2.4536	3.7808	1.4125	2.8363	4.9493	4.2949		2.4402	6.2070	5.7072	2.5157	4.2993	5.1257	3.7573	1.4052	6.5196	2.7357	4.9214	6.1949	4.6519	1.0917	3.4284	7.1121	6.3261	2.1640	7.5931
C8	2.4536	3.7808	2.8363	1.4125	4.2949	4.9493	2.4402		5.7072	6.2070	4.2993	2.5157	3.7573	5.1257	1.4052	6.5196	4.9214	2.7357	4.6519	6.1949	3.4284	1.0917	6.3261	7.1121	2.1640	7.5931
C9	3.7808	2.4536	4.9493	4.2949	1.4125	2.8363	6.2070	5.7072		2.4402	5.1257	3.7573	2.5157	4.2993	6.5196	1.4052	6.1949	4.6519	2.7357	4.9214	7.1121	6.3261	1.0917	3.4284	7.5931	2.1640
C10	3.7808	2.4536	4.2949	4.9493	2.8363	1.4125	5.7072	6.2070	2.4402		3.7573	5.1257	4.2993	2.5157	6.5196	1.4052	4.6519	6.1949	4.9214	2.7357	6.3261	7.1121	3.4284	1.0917	7.5931	2.1640
C11	2.4911	2.8608	1.4633	3.8066	4.2923	2.4648	2.5157	4.2993	5.1257	3.7573		4.9814	5.1650	1.3648	3.7989	4.9115	1.0919	5.9462	6.2244	2.1395	2.7388	5.3910	6.1926	4.0971	4.6769	5.8771
C12	2.4911	2.8608	3.8066	1.4633	2.4648	4.2923	4.2993	2.5157	3.7573	5.1257	4.9814		1.3648	5.1650	3.7989	4.9115	5.9462	1.0919	2.1395	6.2244	5.3910	2.7388	4.0971	6.1926	4.6769	5.8771
C13	2.8608	2.4911	4.2923	2.4648	1.4633	3.8066	5.1257	3.7573	2.5157	4.2993	5.1650	1.3648		4.9814	4.9115	3.7989	6.2244	2.1395	1.0919	5.9462	6.1926	4.0971	2.7388	5.3910	5.8771	4.6769
C14	2.8608	2.4911	2.4648	4.2923	3.8066	1.4633	3.7573	5.1257	4.2993	2.5157	1.3648	5.1650	4.9814		4.9115	3.7989	2.1395	6.2244	5.9462	1.0919	4.0971	6.1926	5.3910	2.7388	5.8771	4.6769
C15	2.8259	4.2757	2.4467	2.4467	5.1436	5.1436	1.4052	1.4052	6.5196	6.5196	3.7989	3.7989	4.9115	4.9115		7.1016	4.1351	4.1351	5.8918	5.8918	2.1694	2.1694	7.2815	7.2815	1.0901	8.1916
C16	4.2757	2.8259	5.1436	5.1436	2.4467	2.4467	6.5196	6.5196	1.4052	1.4052	4.9115	4.9115	3.7989	3.7989	7.1016		5.8918	5.8918	4.1351	4.1351	7.2815	7.2815	2.1694	2.1694	8.1916	1.0901
H17	3.4678	3.9524	2.1991	4.6731	5.3840	3.4620	2.7357	4.9214	6.1949	4.6519	1.0919	5.9462	6.2244	2.1395	4.1351	5.8918		6.8587	7.2934	2.4804	2.5045	5.9967	7.2688	4.8112	4.8296	6.8079
H18	3.4678	3.9524	4.6731	2.1991	3.4620	5.3840	4.9214	2.7357	4.6519	6.1949	5.9462	1.0919	2.1395	6.2244	4.1351	5.8918	6.8587		2.4804	7.2934	5.9967	2.5045	4.8112	7.2688	4.8296	6.8079
H19	3.9524	3.4678	5.3840	3.4620	2.1991	4.6731	6.1949	4.6519	2.7357	4.9214	6.2244	2.1395	1.0919	5.9462	5.8918	4.1351	7.2934	2.4804		6.8587	7.2688	4.8112	2.5045	5.9967	6.8079	4.8296
H20	3.9524	3.4678	3.4620	5.3840	4.6731	2.1991	4.6519	6.1949	4.9214	2.7357	2.1395	6.2244	5.9462	1.0919	5.8918	4.1351	2.4804	7.2934	6.8587		4.8112	7.2688	5.9967	2.5045	6.8079	4.8296
H21	3.4422	4.6597	2.1676	3.9279	5.9194	4.9304	1.0917	3.4284	7.1121	6.3261	2.7388	5.3910	6.1926	4.0971	2.1694	7.2815	2.5045	5.9967	7.2688	4.8112		4.3285	8.0636	6.8033	2.4939	8.3286
H22	3.4422	4.6597	3.9279	2.1676	4.9304	5.9194	3.4284	1.0917	6.3261	7.1121	5.3910	2.7388	4.0971	6.1926	2.1694	7.2815	5.9967	2.5045	4.8112	7.2688	4.3285		6.8033	8.0636	2.4939	8.3286
H23	4.6597	3.4422	5.9194	4.9304	2.1676	3.9279	7.1121	6.3261	1.0917	3.4284	6.1926	4.0971	2.7388	5.3910	7.2815	2.1694	7.2688	4.8112	2.5045	5.9967	8.0636	6.8033		4.3285	8.3286	2.4939
H24	4.6597	3.4422	4.9304	5.9194	3.9279	2.1676	6.3261	7.1121	3.4284	1.0917	4.0971	6.1926	5.3910	2.7388	7.2815	2.1694	4.8112	7.2688	5.9967	2.5045	6.8033	8.0636	4.3285		8.3286	2.4939
H25	3.9160	5.3657	3.4313	3.4313	6.2071	6.2071	2.1640	2.1640	7.5931	7.5931	4.6769	4.6769	5.8771	5.8771	1.0901	8.1916	4.8296	4.8296	6.8079	6.8079	2.4939	2.4939	8.3286	8.3286		9.2817
H26	5.3657	3.9160	6.2071	6.2071	3.4313	3.4313	7.5931	7.5931	2.1640	2.1640	5.8771	5.8771	4.6769	4.6769	8.1916	1.0901	6.8079	6.8079	4.8296	4.8296	8.3286	8.3286	2.4939	2.4939	9.2817

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	119.238	C1	C3	C11	118.739
C1	C4	C8	119.238	C1	C4	C12	118.739
C2	C1	C3	120.025	C2	C1	C4	120.025
C2	C5	C9	119.238	C2	C5	C13	118.739
C2	C6	C10	119.238	C2	C6	C14	118.739
C3	C1	C4	119.950	C3	C7	C15	120.531
C3	C7	H21	119.347	C3	C11	C14	121.236
C3	C11	H17	118.041	C4	C8	C15	120.531
C4	C8	H22	119.347	C4	C12	C13	121.236
C4	C12	H18	118.041	C5	C2	C6	119.950
C5	C9	C16	120.531	C5	C9	H23	119.347
C5	C13	C12	121.236	C5	C13	H19	118.041
C6	C10	C16	120.531	C6	C10	H24	119.347
C6	C14	C11	121.236	C6	C14	H20	118.041
C7	C3	C11	122.023	C7	C15	C8	120.512
C7	C15	H25	119.744	C8	C4	C12	122.023
C8	C15	H25	119.744	C9	C5	C13	122.023
C9	C16	C10	120.512	C9	C16	H26	119.744
C10	C6	C14	122.023	C10	C16	H26	119.744
C11	C14	H20	120.723	C12	C13	H19	120.723
C13	C12	H18	120.723	C14	C11	H17	120.723
C15	C7	H21	120.122	C15	C8	H22	120.122
C16	C9	H23	120.122	C16	C10	H24	120.122

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: QCISD/3-21G

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)