CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-613.171756
Energy at 298.15K	-613.182166
HF Energy	-611.767722
Nuclear repulsion energy	973.304579

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3360	3104	0.00
2	A_g	3352	3096	0.00
3	A_g	3332	3078	0.00
4	A_g	1834	1694	0.00
5	A_g	1735	1602	0.00
6	A_g	1545	1427	0.00
7	A_g	1441	1331	0.00
8	A_g	1345	1242	0.00
9	A_g	1253	1157	0.00
10	A_g	1168	1079	0.00
11	A_g	858	793	0.00
12	A_g	630	582	0.00
13	A_g	434	400	0.00
14	A_u	1019	941	0.00
15	A_u	959	886	0.00
16	A_u	650	601	0.00
17	A_u	416	384	0.00
18	A_u	162	149	0.00
19	B_1g	971	897	0.00
20	B_1g	863	797	0.00
21	B_1g	553	511	0.00
22	B_1g	265	245	0.00
23	B_1u	3360	3103	69.12
24	B_1u	3333	3079	0.01
25	B_1u	3330	3076	1.59
26	B_1u	1780	1644	17.09
27	B_1u	1592	1471	4.64
28	B_1u	1571	1451	11.00
29	B_1u	1349	1246	3.27
30	B_1u	1192	1101	4.51
31	B_1u	1074	992	0.79
32	B_1u	882	815	6.43
33	B_1u	742	686	0.78
34	B_1u	532	491	2.07
35	B_2g	1033	954	0.00
36	B_2g	1011	934	0.00
37	B_2g	850	785	0.00
38	B_2g	597	551	0.00
39	B_2g	535	494	0.00
40	B_2g	316	292	0.00
41	B_2g	273	252	0.00
42	B_2u	3352	3096	68.92
43	B_2u	3340	3085	19.05
44	B_2u	1796	1659	4.49
45	B_2u	1665	1538	2.55
46	B_2u	1577	1457	6.93
47	B_2u	1381	1276	5.38
48	B_2u	1311	1211	4.53
49	B_2u	1291	1193	7.92
50	B_2u	1193	1102	0.02
51	B_2u	1031	953	0.36
52	B_2u	579	535	3.39
53	B_2u	377	348	1.35
54	B_3g	3341	3086	0.00
55	B_3g	3330	3076	0.00
56	B_3g	1779	1643	0.00
57	B_3g	1654	1528	0.00
58	B_3g	1534	1417	0.00
59	B_3g	1460	1348	0.00
60	B_3g	1345	1243	0.00
61	B_3g	1279	1181	0.00
62	B_3g	1189	1099	0.00
63	B_3g	788	728	0.00
64	B_3g	534	493	0.00
65	B_3g	485	448	0.00
66	B_3u	1018	940	0.01
67	B_3u	886	818	168.27
68	B_3u	815	753	9.24
69	B_3u	652	602	2.79
70	B_3u	514	474	1.96
71	B_3u	229	212	8.84
72	B_3u	104	96	0.41

Unscaled Zero Point Vibrational Energy (zpe) 47660.1 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 44023.7 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 CID/6-31G*

A	B	C
0.03418	0.01883	0.01214

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

Geometric Data calculated at CID/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.713
C2	0.000	-0.713
C3	1.221	1.418
C4	-1.221	1.418
C5	-1.221	-1.418
C6	1.221	-1.418
C7	1.200	2.808
C8	-1.200	2.808
C9	-1.200	-2.808
C10	1.200	-2.808
C11	2.450	0.671
C12	-2.450	0.671
C13	-2.450	-0.671
C14	2.450	-0.671
C15	0.000	3.494
C16	0.000	-3.494
H17	3.379	1.217
H18	-3.379	1.217
H19	-3.379	-1.217
H20	3.379	-1.217
H21	2.131	3.351
H22	-2.131	3.351
H23	-2.131	-3.351
H24	2.131	-3.351
H25	0.000	4.571
H26	0.000	-4.571

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		1.4259	1.4099	1.4099	2.4562	2.4562	2.4144	2.4144	3.7198	3.7198	2.4505	2.4505	2.8137	2.8137	2.7810	4.2069	3.4167	3.4167	3.8914	3.8914	3.3913	3.3913	4.5888	4.5888	3.8581	5.2840
C2	1.4259		2.4562	2.4562	1.4099	1.4099	3.7198	3.7198	2.4144	2.4144	2.8137	2.8137	2.4505	2.4505	4.2069	2.7810	3.8914	3.8914	3.4167	3.4167	4.5888	4.5888	3.3913	3.3913	5.2840	3.8581
C3	1.4099	2.4562		2.4415	3.7428	2.8368	1.3897	2.7913	4.8705	4.2264	1.4389	3.7462	4.2236	2.4239	2.4079	5.0617	2.1681	4.6046	5.3013	3.4063	2.1362	3.8691	5.8294	4.8554	3.3807	6.1126
C4	1.4099	2.4562	2.4415		2.8368	3.7428	2.7913	1.3897	4.2264	4.8705	3.7462	1.4389	2.4239	4.2236	2.4079	5.0617	4.6046	2.1681	3.4063	5.3013	3.8691	2.1362	4.8554	5.8294	3.3807	6.1126
C5	2.4562	1.4099	3.7428	2.8368		2.4415	4.8705	4.2264	1.3897	2.7913	4.2236	2.4239	1.4389	3.7462	5.0617	2.4079	5.3013	3.4063	2.1681	4.6046	5.8294	4.8554	2.1362	3.8691	6.1126	3.3807
C6	2.4562	1.4099	2.8368	3.7428	2.4415		4.2264	4.8705	2.7913	1.3897	2.4239	4.2236	3.7462	1.4389	5.0617	2.4079	3.4063	5.3013	4.6046	2.1681	4.8554	5.8294	3.8691	2.1362	6.1126	3.3807
C7	2.4144	3.7198	1.3897	2.7913	4.8705	4.2264		2.4002	6.1073	5.6159	2.4760	4.2299	5.0422	3.6963	1.3823	6.4151	2.6985	4.8481	6.0966	4.5766	1.0778	3.3752	7.0020	6.2288	2.1328	7.4759
C8	2.4144	3.7198	2.7913	1.3897	4.2264	4.8705	2.4002		5.6159	6.1073	4.2299	2.4760	3.6963	5.0422	1.3823	6.4151	4.8481	2.6985	4.5766	6.0966	3.3752	1.0778	6.2288	7.0020	2.1328	7.4759
C9	3.7198	2.4144	4.8705	4.2264	1.3897	2.7913	6.1073	5.6159		2.4002	5.0422	3.6963	2.4760	4.2299	6.4151	1.3823	6.0966	4.5766	2.6985	4.8481	7.0020	6.2288	1.0778	3.3752	7.4759	2.1328
C10	3.7198	2.4144	4.2264	4.8705	2.7913	1.3897	5.6159	6.1073	2.4002		3.6963	5.0422	4.2299	2.4760	6.4151	1.3823	4.5766	6.0966	4.8481	2.6985	6.2288	7.0020	3.3752	1.0778	7.4759	2.1328
C11	2.4505	2.8137	1.4389	3.7462	4.2236	2.4239	2.4760	4.2299	5.0422	3.6963		4.9002	5.0804	1.3412	3.7382	4.8318	1.0778	5.8550	6.1273	2.1035	2.6992	5.3077	6.0959	4.0341	4.6062	5.7860
C12	2.4505	2.8137	3.7462	1.4389	2.4239	4.2236	4.2299	2.4760	3.6963	5.0422	4.9002		1.3412	5.0804	3.7382	4.8318	5.8550	1.0778	2.1035	6.1273	5.3077	2.6992	4.0341	6.0959	4.6062	5.7860
C13	2.8137	2.4505	4.2236	2.4239	1.4389	3.7462	5.0422	3.6963	2.4760	4.2299	5.0804	1.3412		4.9002	4.8318	3.7382	6.1273	2.1035	1.0778	5.8550	6.0959	4.0341	2.6992	5.3077	5.7860	4.6062
C14	2.8137	2.4505	2.4239	4.2236	3.7462	1.4389	3.6963	5.0422	4.2299	2.4760	1.3412	5.0804	4.9002		4.8318	3.7382	2.1035	6.1273	5.8550	1.0778	4.0341	6.0959	5.3077	2.6992	5.7860	4.6062
C15	2.7810	4.2069	2.4079	2.4079	5.0617	5.0617	1.3823	1.3823	6.4151	6.4151	3.7382	3.7382	4.8318	4.8318		6.9878	4.0752	4.0752	5.7973	5.7973	2.1359	2.1359	7.1689	7.1689	1.0771	8.0650
C16	4.2069	2.7810	5.0617	5.0617	2.4079	2.4079	6.4151	6.4151	1.3823	1.3823	4.8318	4.8318	3.7382	3.7382	6.9878		5.7973	5.7973	4.0752	4.0752	7.1689	7.1689	2.1359	2.1359	8.0650	1.0771
H17	3.4167	3.8914	2.1681	4.6046	5.3013	3.4063	2.6985	4.8481	6.0966	4.5766	1.0778	5.8550	6.1273	2.1035	4.0752	5.7973		6.7588	7.1834	2.4330	2.4726	5.9095	7.1574	4.7349	4.7617	6.7020
H18	3.4167	3.8914	4.6046	2.1681	3.4063	5.3013	4.8481	2.6985	4.5766	6.0966	5.8550	1.0778	2.1035	6.1273	4.0752	5.7973	6.7588		2.4330	7.1834	5.9095	2.4726	4.7349	7.1574	4.7617	6.7020
H19	3.8914	3.4167	5.3013	3.4063	2.1681	4.6046	6.0966	4.5766	2.6985	4.8481	6.1273	2.1035	1.0778	5.8550	5.7973	4.0752	7.1834	2.4330		6.7588	7.1574	4.7349	2.4726	5.9095	6.7020	4.7617
H20	3.8914	3.4167	3.4063	5.3013	4.6046	2.1681	4.5766	6.0966	4.8481	2.6985	2.1035	6.1273	5.8550	1.0778	5.7973	4.0752	2.4330	7.1834	6.7588		4.7349	7.1574	5.9095	2.4726	6.7020	4.7617
H21	3.3913	4.5888	2.1362	3.8691	5.8294	4.8554	1.0778	3.3752	7.0020	6.2288	2.6992	5.3077	6.0959	4.0341	2.1359	7.1689	2.4726	5.9095	7.1574	4.7349		4.2623	7.9424	6.7018	2.4557	8.2036
H22	3.3913	4.5888	3.8691	2.1362	4.8554	5.8294	3.3752	1.0778	6.2288	7.0020	5.3077	2.6992	4.0341	6.0959	2.1359	7.1689	5.9095	2.4726	4.7349	7.1574	4.2623		6.7018	7.9424	2.4557	8.2036
H23	4.5888	3.3913	5.8294	4.8554	2.1362	3.8691	7.0020	6.2288	1.0778	3.3752	6.0959	4.0341	2.6992	5.3077	7.1689	2.1359	7.1574	4.7349	2.4726	5.9095	7.9424	6.7018		4.2623	8.2036	2.4557
H24	4.5888	3.3913	4.8554	5.8294	3.8691	2.1362	6.2288	7.0020	3.3752	1.0778	4.0341	6.0959	5.3077	2.6992	7.1689	2.1359	4.7349	7.1574	5.9095	2.4726	6.7018	7.9424	4.2623		8.2036	2.4557
H25	3.8581	5.2840	3.3807	3.3807	6.1126	6.1126	2.1328	2.1328	7.4759	7.4759	4.6062	4.6062	5.7860	5.7860	1.0771	8.0650	4.7617	4.7617	6.7020	6.7020	2.4557	2.4557	8.2036	8.2036		9.1421
H26	5.2840	3.8581	6.1126	6.1126	3.3807	3.3807	7.4759	7.4759	2.1328	2.1328	5.7860	5.7860	4.6062	4.6062	8.0650	1.0771	6.7020	6.7020	4.7617	4.7617	8.2036	8.2036	2.4557	2.4557	9.1421

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.024	C1	C2	C6	120.024
C1	C3	C7	119.172	C1	C3	C11	118.664
C1	C4	C8	119.172	C1	C4	C12	118.664
C2	C1	C3	120.024	C2	C1	C4	120.024
C2	C5	C9	119.172	C2	C5	C13	118.664
C2	C6	C10	119.172	C2	C6	C14	118.664
C3	C1	C4	119.953	C3	C7	C15	120.605
C3	C7	H21	119.399	C3	C11	C14	121.312
C3	C11	H17	118.256	C4	C8	C15	120.605
C4	C8	H22	119.399	C4	C12	C13	121.312
C4	C12	H18	118.256	C5	C2	C6	119.953
C5	C9	C16	120.605	C5	C9	H23	119.399
C5	C13	C12	121.312	C5	C13	H19	118.256
C6	C10	C16	120.605	C6	C10	H24	119.399
C6	C14	C11	121.312	C6	C14	H20	118.256
C7	C3	C11	122.164	C7	C15	C8	120.494
C7	C15	H25	119.753	C8	C4	C12	122.164
C8	C15	H25	119.753	C9	C5	C13	122.164
C9	C16	C10	120.494	C9	C16	H26	119.753
C10	C6	C14	122.164	C10	C16	H26	119.753
C11	C14	H20	120.432	C12	C13	H19	120.432
C13	C12	H18	120.432	C14	C11	H17	120.432
C15	C7	H21	119.996	C15	C8	H22	119.996
C16	C9	H23	119.996	C16	C10	H24	119.996

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

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

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)