CCCBDB calculation results Page

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

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-609.368036
Energy at 298.15K	-609.378718
HF Energy	-608.344831
Nuclear repulsion energy	968.796274

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 CISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3319	3101	0.00
2	A_g	3306	3089	0.00
3	A_g	3287	3071	0.00
4	A_g	1767	1651	0.00
5	A_g	1686	1575	0.00
6	A_g	1493	1395	0.00
7	A_g	1420	1327	0.00
8	A_g	1321	1234	0.00
9	A_g	1254	1171	0.00
10	A_g	1148	1072	0.00
11	A_g	869	812	0.00
12	A_g	615	574	0.00
13	A_g	440	412	0.00
14	A_u	1028	961	0.00
15	A_u	965	902	0.00
16	A_u	674	630	0.00
17	A_u	415	388	0.00
18	A_u	160	149	0.00
19	B_1g	974	910	0.00
20	B_1g	850	795	0.00
21	B_1g	543	507	0.00
22	B_1g	262	245	0.00
23	B_1u	3318	3100	50.32
24	B_1u	3287	3071	0.00
25	B_1u	3282	3066	0.56
26	B_1u	1715	1603	16.98
27	B_1u	1565	1463	7.95
28	B_1u	1535	1434	7.03
29	B_1u	1350	1261	3.32
30	B_1u	1181	1103	3.91
31	B_1u	1084	1013	0.36
32	B_1u	885	827	6.14
33	B_1u	751	702	0.40
34	B_1u	540	505	1.83
35	B_2g	1042	974	0.00
36	B_2g	1028	960	0.00
37	B_2g	846	791	0.00
38	B_2g	638	596	0.00
39	B_2g	562	525	0.00
40	B_2g	482	450	0.00
41	B_2g	270	253	0.00
42	B_2u	3305	3088	52.68
43	B_2u	3294	3078	13.87
44	B_2u	1741	1627	6.00
45	B_2u	1611	1505	6.03
46	B_2u	1551	1449	3.83
47	B_2u	1363	1273	7.55
48	B_2u	1306	1221	9.22
49	B_2u	1285	1201	0.00
50	B_2u	1172	1095	0.02
51	B_2u	1006	940	0.34
52	B_2u	594	555	3.10
53	B_2u	381	356	1.29
54	B_3g	3294	3078	0.00
55	B_3g	3282	3066	0.00
56	B_3g	1703	1592	0.00
57	B_3g	1615	1509	0.00
58	B_3g	1537	1436	0.00
59	B_3g	1397	1305	0.00
60	B_3g	1352	1264	0.00
61	B_3g	1288	1204	0.00
62	B_3g	1176	1099	0.00
63	B_3g	798	746	0.00
64	B_3g	543	507	0.00
65	B_3g	494	461	0.00
66	B_3u	1036	968	0.15
67	B_3u	880	822	207.25
68	B_3u	804	751	6.72
69	B_3u	696	651	9.70
70	B_3u	510	477	3.50
71	B_3u	221	207	13.24
72	B_3u	101	95	0.72

Unscaled Zero Point Vibrational Energy (zpe) 47243.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 44144.4 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 CISD/3-21G*

A	B	C
0.03384	0.01866	0.01203

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

Geometric Data calculated at CISD/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.717
C2	0.000	-0.717
C3	1.226	1.426
C4	-1.226	1.426
C5	-1.226	-1.426
C6	1.226	-1.426
C7	1.206	2.821
C8	-1.206	2.821
C9	-1.206	-2.821
C10	1.206	-2.821
C11	2.464	0.673
C12	-2.464	0.673
C13	-2.464	-0.673
C14	2.464	-0.673
C15	0.000	3.510
C16	0.000	-3.510
H17	3.392	1.223
H18	-3.392	1.223
H19	-3.392	-1.223
H20	3.392	-1.223
H21	2.138	3.364
H22	-2.138	3.364
H23	-2.138	-3.364
H24	2.138	-3.364
H25	0.000	4.587
H26	0.000	-4.587

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		1.4335	1.4165	1.4165	2.4686	2.4686	2.4256	2.4256	3.7380	3.7380	2.4642	2.4642	2.8287	2.8287	2.7929	4.2264	3.4294	3.4294	3.9074	3.9074	3.4030	3.4030	4.6071	4.6071	3.8705	5.3040
C2	1.4335		2.4686	2.4686	1.4165	1.4165	3.7380	3.7380	2.4256	2.4256	2.8287	2.8287	2.4642	2.4642	4.2264	2.7929	3.9074	3.9074	3.4294	3.4294	4.6071	4.6071	3.4030	3.4030	5.3040	3.8705
C3	1.4165	2.4686		2.4527	3.7611	2.8514	1.3958	2.8042	4.8942	4.2471	1.4485	3.7662	4.2451	2.4363	2.4180	5.0855	2.1750	4.6226	5.3239	3.4214	2.1422	3.8830	5.8534	4.8759	3.3910	6.1367
C4	1.4165	2.4686	2.4527		2.8514	3.7611	2.8042	1.3958	4.2471	4.8942	3.7662	1.4485	2.4363	4.2451	2.4180	5.0855	4.6226	2.1750	3.4214	5.3239	3.8830	2.1422	4.8759	5.8534	3.3910	6.1367
C5	2.4686	1.4165	3.7611	2.8514		2.4527	4.8942	4.2471	1.3958	2.8042	4.2451	2.4363	1.4485	3.7662	5.0855	2.4180	5.3239	3.4214	2.1750	4.6226	5.8534	4.8759	2.1422	3.8830	6.1367	3.3910
C6	2.4686	1.4165	2.8514	3.7611	2.4527		4.2471	4.8942	2.8042	1.3958	2.4363	4.2451	3.7662	1.4485	5.0855	2.4180	3.4214	5.3239	4.6226	2.1750	4.8759	5.8534	3.8830	2.1422	6.1367	3.3910
C7	2.4256	3.7380	1.3958	2.8042	4.8942	4.2471		2.4118	6.1365	5.6427	2.4897	4.2524	5.0672	3.7137	1.3885	6.4448	2.7079	4.8676	6.1235	4.5974	1.0788	3.3879	7.0316	6.2553	2.1384	7.5061
C8	2.4256	3.7380	2.8042	1.3958	4.2471	4.8942	2.4118		5.6427	6.1365	4.2524	2.4897	3.7137	5.0672	1.3885	6.4448	4.8676	2.7079	4.5974	6.1235	3.3879	1.0788	6.2553	7.0316	2.1384	7.5061
C9	3.7380	2.4256	4.8942	4.2471	1.3958	2.8042	6.1365	5.6427		2.4118	5.0672	3.7137	2.4897	4.2524	6.4448	1.3885	6.1235	4.5974	2.7079	4.8676	7.0316	6.2553	1.0788	3.3879	7.5061	2.1384
C10	3.7380	2.4256	4.2471	4.8942	2.8042	1.3958	5.6427	6.1365	2.4118		3.7137	5.0672	4.2524	2.4897	6.4448	1.3885	4.5974	6.1235	4.8676	2.7079	6.2553	7.0316	3.3879	1.0788	7.5061	2.1384
C11	2.4642	2.8287	1.4485	3.7662	4.2451	2.4363	2.4897	4.2524	5.0672	3.7137		4.9277	5.1081	1.3457	3.7574	4.8543	1.0789	5.8815	6.1550	2.1109	2.7109	5.3312	6.1217	4.0501	4.6253	5.8085
C12	2.4642	2.8287	3.7662	1.4485	2.4363	4.2451	4.2524	2.4897	3.7137	5.0672	4.9277		1.3457	5.1081	3.7574	4.8543	5.8815	1.0789	2.1109	6.1550	5.3312	2.7109	4.0501	6.1217	4.6253	5.8085
C13	2.8287	2.4642	4.2451	2.4363	1.4485	3.7662	5.0672	3.7137	2.4897	4.2524	5.1081	1.3457		4.9277	4.8543	3.7574	6.1550	2.1109	1.0789	5.8815	6.1217	4.0501	2.7109	5.3312	5.8085	4.6253
C14	2.8287	2.4642	2.4363	4.2451	3.7662	1.4485	3.7137	5.0672	4.2524	2.4897	1.3457	5.1081	4.9277		4.8543	3.7574	2.1109	6.1550	5.8815	1.0789	4.0501	6.1217	5.3312	2.7109	5.8085	4.6253
C15	2.7929	4.2264	2.4180	2.4180	5.0855	5.0855	1.3885	1.3885	6.4448	6.4448	3.7574	3.7574	4.8543	4.8543		7.0193	4.0906	4.0906	5.8227	5.8227	2.1431	2.1431	7.1987	7.1987	1.0776	8.0969
C16	4.2264	2.7929	5.0855	5.0855	2.4180	2.4180	6.4448	6.4448	1.3885	1.3885	4.8543	4.8543	3.7574	3.7574	7.0193		5.8227	5.8227	4.0906	4.0906	7.1987	7.1987	2.1431	2.1431	8.0969	1.0776
H17	3.4294	3.9074	2.1750	4.6226	5.3239	3.4214	2.7079	4.8676	6.1235	4.5974	1.0789	5.8815	6.1550	2.1109	4.0906	5.8227		6.7837	7.2113	2.4462	2.4811	5.9300	7.1850	4.7555	4.7773	6.7279
H18	3.4294	3.9074	4.6226	2.1750	3.4214	5.3239	4.8676	2.7079	4.5974	6.1235	5.8815	1.0789	2.1109	6.1550	4.0906	5.8227	6.7837		2.4462	7.2113	5.9300	2.4811	4.7555	7.1850	4.7773	6.7279
H19	3.9074	3.4294	5.3239	3.4214	2.1750	4.6226	6.1235	4.5974	2.7079	4.8676	6.1550	2.1109	1.0789	5.8815	5.8227	4.0906	7.2113	2.4462		6.7837	7.1850	4.7555	2.4811	5.9300	6.7279	4.7773
H20	3.9074	3.4294	3.4214	5.3239	4.6226	2.1750	4.5974	6.1235	4.8676	2.7079	2.1109	6.1550	5.8815	1.0789	5.8227	4.0906	2.4462	7.2113	6.7837		4.7555	7.1850	5.9300	2.4811	6.7279	4.7773
H21	3.4030	4.6071	2.1422	3.8830	5.8534	4.8759	1.0788	3.3879	7.0316	6.2553	2.7109	5.3312	6.1217	4.0501	2.1431	7.1987	2.4811	5.9300	7.1850	4.7555		4.2764	7.9723	6.7283	2.4633	8.2339
H22	3.4030	4.6071	3.8830	2.1422	4.8759	5.8534	3.3879	1.0788	6.2553	7.0316	5.3312	2.7109	4.0501	6.1217	2.1431	7.1987	5.9300	2.4811	4.7555	7.1850	4.2764		6.7283	7.9723	2.4633	8.2339
H23	4.6071	3.4030	5.8534	4.8759	2.1422	3.8830	7.0316	6.2553	1.0788	3.3879	6.1217	4.0501	2.7109	5.3312	7.1987	2.1431	7.1850	4.7555	2.4811	5.9300	7.9723	6.7283		4.2764	8.2339	2.4633
H24	4.6071	3.4030	4.8759	5.8534	3.8830	2.1422	6.2553	7.0316	3.3879	1.0788	4.0501	6.1217	5.3312	2.7109	7.1987	2.1431	4.7555	7.1850	5.9300	2.4811	6.7283	7.9723	4.2764		8.2339	2.4633
H25	3.8705	5.3040	3.3910	3.3910	6.1367	6.1367	2.1384	2.1384	7.5061	7.5061	4.6253	4.6253	5.8085	5.8085	1.0776	8.0969	4.7773	4.7773	6.7279	6.7279	2.4633	2.4633	8.2339	8.2339		9.1745
H26	5.3040	3.8705	6.1367	6.1367	3.3910	3.3910	7.5061	7.5061	2.1384	2.1384	5.8085	5.8085	4.6253	4.6253	8.0969	1.0776	6.7279	6.7279	4.7773	4.7773	8.2339	8.2339	2.4633	2.4633	9.1745

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.032	C1	C2	C6	120.032
C1	C3	C7	119.194	C1	C3	C11	118.652
C1	C4	C8	119.194	C1	C4	C12	118.652
C2	C1	C3	120.032	C2	C1	C4	120.032
C2	C5	C9	119.194	C2	C5	C13	118.652
C2	C6	C10	119.194	C2	C6	C14	118.652
C3	C1	C4	119.935	C3	C7	C15	120.557
C3	C7	H21	119.370	C3	C11	C14	121.316
C3	C11	H17	118.019	C4	C8	C15	120.557
C4	C8	H22	119.370	C4	C12	C13	121.316
C4	C12	H18	118.019	C5	C2	C6	119.935
C5	C9	C16	120.557	C5	C9	H23	119.370
C5	C13	C12	121.316	C5	C13	H19	118.019
C6	C10	C16	120.557	C6	C10	H24	119.370
C6	C14	C11	121.316	C6	C14	H20	118.019
C7	C3	C11	122.154	C7	C15	C8	120.563
C7	C15	H25	119.718	C8	C4	C12	122.154
C8	C15	H25	119.718	C9	C5	C13	122.154
C9	C16	C10	120.563	C9	C16	H26	119.718
C10	C6	C14	122.154	C10	C16	H26	119.718
C11	C14	H20	120.665	C12	C13	H19	120.665
C13	C12	H18	120.665	C14	C11	H17	120.665
C15	C7	H21	120.072	C15	C8	H22	120.072
C16	C9	H23	120.072	C16	C10	H24	120.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)