NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3118	3.208	1.223	A	0.9595
3105	3.221	4.811	A	0.9595
3099	3.227	5.356	A	0.9595
3086	3.24	22.66	A	0.9595
3074	3.253	17.24	A	0.9595
3073	3.254	30.01	A	0.9595
3073	3.255	54.52	A	0.9595
3071	3.256	14.02	A	0.9595
3071	3.256	28.97	A	0.9595
3068	3.259	60.91	A	0.9595
3066	3.262	66	A	0.9595
3065	3.262	43.73	A	0.9595
3064	3.263	7.539	A	0.9595
3063	3.265	39.03	A	0.9595
3061	3.266	0.3923	A	0.9595
3057	3.272	23.25	A	0.9595
3056	3.272	2.702	A	0.9595
3055	3.273	5.475	A	0.9595
3053	3.275	19.82	A	0.9595
3049	3.279	21.36	A	0.9595
3048	3.281	2.705	A	0.9595
3047	3.282	15.08	A	0.9595
3047	3.282	1.81	A	0.9595
3044	3.285	8.2	A	0.9595
3044	3.285	4.634	A	0.9595
3043	3.286	1.344	A	0.9595
3043	3.287	2.17	A	0.9595
3042	3.287	4	A	0.9595
3041	3.288	3.444	A	0.9595
3040	3.289	1.124	A	0.9595
1608	6.218	0.72	A	0.9523
1607	6.223	0.5357	A	0.9523
1606	6.227	0.6874	A	0.9523
1582	6.319	9.392	A	0.9523
1582	6.323	0.7871	A	0.9523
1581	6.323	4.331	A	0.9523
1575	6.349	13.09	A	0.9523
1575	6.351	5.651	A	0.9523
1573	6.356	11.23	A	0.9523
1561	6.406	0.4876	A	0.9523
1560	6.411	1.318	A	0.9523
1559	6.416	0.8606	A	0.9523
1538	6.503	0.3448	A	0.9523
1537	6.505	0.1454	A	0.9523
1537	6.507	0.5515	A	0.9523
1485	6.733	0.0422	A	0.9523
1485	6.734	0.015	A	0.9523
1484	6.739	0.0841	A	0.9523
1463	6.838	0.3988	A	0.9523
1462	6.842	9.878	A	0.9523
1461	6.845	8.04	A	0.9523
1433	6.979	0.742	A	0.9523
1432	6.983	0.166	A	0.9523
1432	6.984	0.0888	A	0.9523
1418	7.05	0.4341	A	0.9523
1417	7.056	1.16	A	0.9523
1417	7.058	10.25	A	0.9523
1415	7.066	5.748	A	0.9523
1415	7.068	10.36	A	0.9523
1413	7.075	8.208	A	0.9523
1401	7.139	2.649	A	0.9523
1400	7.144	0.2453	A	0.9523
1399	7.147	0.1221	A	0.9523
1383	7.231	0.3688	A	0.9523
1382	7.238	0.6087	A	0.9523
1380	7.245	0.055	A	0.9523
1353	7.39	0.0856	A	0.9523
1353	7.393	0.4176	A	0.9523
1350	7.406	0.2756	A	0.9523
1313	7.615	0.1685	A	0.9523
1312	7.62	0.1124	A	0.9523
1312	7.623	0.0651	A	0.9523
1307	7.654	0.2988	A	0.9523
1306	7.657	10.52	A	0.9523
1304	7.667	2.915	A	0.9523
1247	8.019	6.195	A	0.9523
1243	8.046	1.716	A	0.9523
1241	8.055	7.367	A	0.9523
1240	8.062	0.3905	A	0.9523
1239	8.068	0.0336	A	0.9523
1239	8.072	0.1385	A	0.9523
1232	8.117	0.0711	A	0.9523
1231	8.12	0.5142	A	0.9523
1231	8.127	0.6904	A	0.9523
1198	8.35	0.1042	A	0.9523
1197	8.353	0.0454	A	0.9523
1196	8.359	0.0579	A	0.9523
1169	8.551	19.32	A	0.9523
1168	8.56	16.76	A	0.9523
1167	8.566	0.4084	A	0.9523
1163	8.597	0.2524	A	0.9523
1162	8.608	0.0687	A	0.9523
1161	8.612	0.1238	A	0.9523
1143	8.745	0.9536	A	0.9523
1142	8.758	1.438	A	0.9523
1141	8.761	0.967	A	0.9523
1136	8.806	1.23	A	0.9523
1135	8.812	0.9393	A	0.9523
1134	8.821	0.1405	A	0.9523
1096	9.123	0.3671	A	0.9523
1096	9.126	0.0754	A	0.9523
1095	9.133	0.1002	A	0.9523
1080	9.259	1.584	A	0.9523
1078	9.277	3.693	A	0.9523
1078	9.279	3.901	A	0.9523
1057	9.461	0.694	A	0.9563
1056	9.465	0.0654	A	0.9563
1056	9.472	0.2541	A	0.9563
1014	9.858	4.187	A	0.9563
994.9	10.05	4.136	A	0.9563
992.7	10.07	0.2792	A	0.9563
991.7	10.08	0.2789	A	0.9563
991	10.09	0.7489	A	0.9563
986.9	10.13	6.875	A	0.9563
980.3	10.2	5.745	A	0.9563
978.6	10.22	4.777	A	0.9563
976.7	10.24	5.017	A	0.9563
971.3	10.3	4.233	A	0.9563
970.3	10.31	0.167	A	0.9563
969.5	10.31	0.3679	A	0.9563
965.7	10.35	3.368	A	0.9563
959.5	10.42	1.179	A	0.9563
956.2	10.46	0.4634	A	0.9563
950.6	10.52	0.39	A	0.9563
949.7	10.53	0.2681	A	0.9563
949.1	10.54	0.2782	A	0.9563
929.9	10.75	0.8048	A	0.9563
915	10.93	3.231	A	0.9563
905	11.05	2.715	A	0.9563
900.9	11.1	0.2918	A	0.9563
894.1	11.18	2.79	A	0.9563
889.7	11.24	1.555	A	0.9563
852.8	11.73	71.51	A	0.9563
846	11.82	67.89	A	0.9563
841.7	11.88	270.3	A	0.9563
825.9	12.11	0.3501	A	0.9563
821.6	12.17	2.437	A	0.9563
817.7	12.23	1.007	A	0.9563
817.7	12.23	3.37	A	0.9563
817.5	12.23	1.822	A	0.9563
816.4	12.25	1.419	A	0.9563
813.5	12.29	0.713	A	0.9563
805.6	12.41	3.487	A	0.9563
800.9	12.49	0.1329	A	0.9563
800.6	12.49	0.1143	A	0.9563
800.1	12.5	0.7451	A	0.9563
799.6	12.51	0.341	A	0.9563
778.2	12.85	0.7992	A	0.9563
769.2	13	5.551	A	0.9563
764	13.09	2.179	A	0.9563
752.1	13.3	4.999	A	0.9563
745.5	13.41	7.825	A	0.9563
738.7	13.54	24.8	A	0.9563
737.3	13.56	0.0239	A	0.9563
736.7	13.57	0.576	A	0.9563
736.2	13.58	1.531	A	0.9563
714.9	13.99	9.437	A	0.9563
708.8	14.11	16.72	A	0.9563
705.3	14.18	91.36	A	0.9563
690	14.49	0.408	A	0.9563
689.7	14.5	0.5602	A	0.9563
689.5	14.5	0.5391	A	0.9563
679.2	14.72	0.2885	A	0.9563
675.4	14.81	1.139	A	0.9563
673.3	14.85	0.4173	A	0.9563
584.2	17.12	0.0633	A	0.9563
579.3	17.26	0.0979	A	0.9563
577.2	17.33	0.0506	A	0.9563
575.8	17.37	0.082	A	0.9563
574.5	17.41	0.0922	A	0.9563
574	17.42	0.005	A	0.9563
549.5	18.2	0.8409	A	0.9563
548.4	18.23	0.9116	A	0.9563
547.6	18.26	4.112	A	0.9563
534.7	18.7	0.2058	A	0.9563
526.7	18.98	1.072	A	0.9563
522.4	19.14	0.3088	A	0.9563
509.2	19.64	0.684	A	0.9563
506.2	19.76	0.3557	A	0.9563
504.3	19.83	0.6492	A	0.9563
500.7	19.97	1.431	A	0.9563
500.1	19.99	0.3566	A	0.9563
499.6	20.01	0.8105	A	0.9563
498	20.08	0.9689	A	0.9563
497.2	20.11	2.014	A	0.9563
496.8	20.13	1.732	A	0.9563
492.1	20.32	1.247	A	0.9563
489.1	20.45	0.3599	A	0.9563
487.4	20.52	4.482	A	0.9563
455.3	21.97	0.0722	A	0.9563
454.4	22.01	0.2177	A	0.9563
453.8	22.04	0.065	A	0.9563
407.5	24.54	0.0099	A	0.9563
405.5	24.66	0.1284	A	0.9563
404.7	24.71	0.0636	A	0.9563
403.6	24.78	0.0216	A	0.9563
400	25	0.0126	A	0.9563
399.1	25.05	0.1211	A	0.9563
353.3	28.31	3.603	A	0.9563
351.9	28.42	0.4326	A	0.9563
351.5	28.45	0.9938	A	0.9563
269.4	37.12	0.1244	A	0.9563
265.7	37.64	0.078	A	0.9563
262.4	38.11	0.1808	A	0.9563
258.5	38.68	0.1639	A	0.9563
257.3	38.86	0.0252	A	0.9563
252	39.68	0.1341	A	0.9563
230.1	43.46	0.1381	A	0.9563
221.8	45.09	1.649	A	0.9563
210.2	47.57	24.61	A	0.9563
177.7	56.28	0.3199	A	0.9563
172.7	57.91	0.1149	A	0.9563
154.7	64.63	0.1195	A	0.9563
122.3	81.74	0.598	A	0.9563
120.4	83.08	0.1569	A	0.9563
109.2	91.56	0.7258	A	0.9563
95.44	104.8	0.1977	A	0.9563
88.86	112.5	0.092	A	0.9563
86.5	115.6	0.0364	A	0.9563
65.03	153.8	0.0969	A	0.9563
51.33	194.8	0.0113	A	0.9563
40.51	246.8	0.0717	A	0.9563
32.18	310.8	0.0161	A	0.9563
29.2	342.5	0.0249	A	0.9563
25.55	391.4	0.0085	A	0.9563
20.28	493.1	0.0095	A	0.9563
15.77	634	0.0109	A	0.9563
9.758	1025	0.0108	A	0.9563

Vibrations

Note(s):

Pyrene trimer herringbone
# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine # iop(3/ 24=3)

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS