NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3103	3.223	25.23	A	0.9597
3088	3.239	11.7	A	0.9597
3080	3.247	4.133	A	0.9597
3076	3.251	77.14	A	0.9597
3070	3.258	3.69	A	0.9597
3068	3.259	105.6	A	0.9597
3067	3.26	78.5	A	0.9597
3067	3.26	83.51	A	0.9597
3066	3.262	3.138	A	0.9597
3065	3.263	1.078	A	0.9597
3060	3.268	9.368	A	0.9597
3057	3.271	24.67	A	0.9597
3052	3.276	0.8562	A	0.9597
3051	3.278	1.288	A	0.9597
3050	3.279	3.804	A	0.9597
3050	3.279	1.958	A	0.9597
3049	3.28	4.357	A	0.9597
3048	3.28	8.606	A	0.9597
3048	3.281	1.84	A	0.9597
3047	3.281	6.731	A	0.9597
1629	6.139	6.529	A	0.9691
1620	6.173	19.06	A	0.9691
1617	6.184	9.543	A	0.9691
1615	6.192	4.349	A	0.9691
1608	6.22	13.82	A	0.9691
1605	6.23	1.346	A	0.9691
1598	6.259	17.67	A	0.9691
1588	6.296	3.542	A	0.9691
1584	6.314	1.829	A	0.9691
1582	6.323	3.652	A	0.9691
1567	6.383	5.082	A	0.9691
1546	6.469	0.7394	A	0.9691
1545	6.471	1.182	A	0.9691
1529	6.539	0.3305	A	0.9691
1501	6.663	4.136	A	0.9691
1496	6.683	4.838	A	0.9691
1492	6.704	0.5717	A	0.9691
1478	6.767	6.66	A	0.9691
1475	6.778	0.0531	A	0.9691
1466	6.821	7.565	A	0.9691
1453	6.881	11.56	A	0.9691
1450	6.898	0.2394	A	0.9691
1448	6.908	18.81	A	0.9691
1437	6.958	1.853	A	0.9691
1435	6.97	0.7942	A	0.9691
1425	7.016	0.1177	A	0.9691
1421	7.038	1.507	A	0.9691
1409	7.098	1.748	A	0.9691
1405	7.12	3.329	A	0.9691
1397	7.159	4.045	A	0.9691
1393	7.177	0.5496	A	0.9691
1391	7.188	7.257	A	0.9691
1387	7.208	2.918	A	0.9691
1380	7.248	4.152	A	0.9691
1372	7.291	0.3769	A	0.9691
1355	7.378	7.934	A	0.9691
1352	7.399	7.344	A	0.9691
1344	7.439	1.954	A	0.9691
1340	7.46	6.96	A	0.9691
1334	7.494	0.3025	A	0.9691
1323	7.559	3.304	A	0.9691
1310	7.635	24.96	A	0.9691
1298	7.702	5.82	A	0.9691
1293	7.733	8.863	A	0.9691
1281	7.804	3.027	A	0.9691
1268	7.887	1.566	A	0.9691
1261	7.931	0.9639	A	0.9691
1246	8.025	7.819	A	0.9691
1231	8.121	3.204	A	0.9691
1227	8.147	4.829	A	0.9691
1217	8.217	2.617	A	0.9691
1216	8.222	0.6189	A	0.9691
1213	8.244	3.529	A	0.9691
1198	8.348	0.6932	A	0.9691
1185	8.441	1.218	A	0.9691
1182	8.461	2.889	A	0.9691
1180	8.477	1.358	A	0.9691
1177	8.497	0.7866	A	0.9691
1164	8.59	4.7	A	0.9691
1155	8.658	1.236	A	0.9691
1147	8.719	0.517	A	0.9691
1144	8.742	0.8451	A	0.9691
1143	8.748	0.4185	A	0.9691
1136	8.804	6.682	A	0.9691
1114	8.98	0.2303	A	0.9691
1083	9.234	0.5641	A	0.9691
1082	9.246	1.217	A	0.9794
1071	9.334	0.2655	A	0.9794
1049	9.532	1.217	A	0.9794
1021	9.796	11.18	A	0.9794
1003	9.971	0.0167	A	0.9794
986.9	10.13	0.6574	A	0.9794
968.4	10.33	0.3291	A	0.9794
959.8	10.42	0.3484	A	0.9794
953.9	10.48	0.0075	A	0.9794
949.4	10.53	0.7666	A	0.9794
947.6	10.55	0.0003	A	0.9794
940.4	10.63	0.0274	A	0.9794
933.3	10.71	0.0027	A	0.9794
929.5	10.76	0.0044	A	0.9794
924	10.82	0.8946	A	0.9794
908.9	11	0.4856	A	0.9794
894.7	11.18	5.736	A	0.9794
882.7	11.33	114.4	A	0.9794
874.2	11.44	15.36	A	0.9794
867.5	11.53	15.79	A	0.9794
859.3	11.64	11.68	A	0.9794
853.1	11.72	2.075	A	0.9794
846.9	11.81	37.18	A	0.9794
836.5	11.95	1.549	A	0.9794
824.8	12.12	1.373	A	0.9794
821.7	12.17	0.1736	A	0.9794
813.8	12.29	3.309	A	0.9794
808	12.38	2.606	A	0.9794
804.6	12.43	12.33	A	0.9794
802.2	12.47	0.6405	A	0.9794
791	12.64	1.429	A	0.9794
787.4	12.7	10.66	A	0.9794
786.2	12.72	8.624	A	0.9794
777.8	12.86	0.2124	A	0.9794
773.1	12.93	0.1852	A	0.9794
766.6	13.04	1.457	A	0.9794
756.9	13.21	3.899	A	0.9794
756.2	13.22	1.302	A	0.9794
755.9	13.23	1.137	A	0.9794
751.5	13.31	1.569	A	0.9794
738.7	13.54	0.1574	A	0.9794
736.6	13.58	4.489	A	0.9794
722	13.85	3.888	A	0.9794
714.2	14	2.214	A	0.9794
694.7	14.39	2.51	A	0.9794
681.9	14.67	3.459	A	0.9794
677.9	14.75	0.1992	A	0.9794
672	14.88	2.236	A	0.9794
663	15.08	0.232	A	0.9794
660.4	15.14	0.1955	A	0.9794
653.1	15.31	0.0908	A	0.9794
635.4	15.74	0.7117	A	0.9794
634.4	15.76	2.534	A	0.9794
626.1	15.97	0.0776	A	0.9794
600.5	16.65	2.079	A	0.9794
600.3	16.66	0.146	A	0.9794
591.3	16.91	0.6354	A	0.9794
582.5	17.17	6.464	A	0.9794
566.9	17.64	4.551	A	0.9794
549.9	18.18	4.027	A	0.9794
547.5	18.27	0.3028	A	0.9794
544.5	18.36	3.933	A	0.9794
541.2	18.48	0.0807	A	0.9794
538.9	18.56	3.019	A	0.9794
527.3	18.96	0.8323	A	0.9794
522.8	19.13	0.0659	A	0.9794
519.5	19.25	0.3132	A	0.9794
511.6	19.55	0.1041	A	0.9794
506.9	19.73	1.108	A	0.9794
504.1	19.84	0.0009	A	0.9794
498.8	20.05	0.3938	A	0.9794
485.1	20.62	1.199	A	0.9794
477	20.96	0.1622	A	0.9794
459.2	21.78	1.154	A	0.9794
452.3	22.11	0.0188	A	0.9794
443.8	22.53	1.023	A	0.9794
424.8	23.54	2.568	A	0.9794
418.5	23.9	0.07	A	0.9794
398.1	25.12	0.3499	A	0.9794
396.7	25.21	0.6554	A	0.9794
386.4	25.88	0.4119	A	0.9794
369.8	27.04	4.936	A	0.9794
347.2	28.8	1.057	A	0.9794
341	29.32	0.0807	A	0.9794
322.7	30.99	1.66	A	0.9794
321.4	31.11	1.36	A	0.9794
312.9	31.96	0.0111	A	0.9794
304.1	32.89	0.0391	A	0.9794
293.2	34.1	0.0064	A	0.9794
292.1	34.23	0.0531	A	0.9794
263.6	37.94	0.0014	A	0.9794
225	44.44	0.0133	A	0.9794
210.1	47.61	0.8581	A	0.9794
195.6	51.14	1.298	A	0.9794
183.2	54.58	2.338	A	0.9794
181.8	55.02	0.128	A	0.9794
172.7	57.9	0.0018	A	0.9794
160	62.48	0.1763	A	0.9794
133.8	74.74	1.429	A	0.9794
104	96.18	0.7751	A	0.9794
97.32	102.8	0.0245	A	0.9794
89.31	112	0.2917	A	0.9794
69.94	143	0.2387	A	0.9794
56.24	177.8	0.0154	A	0.9794
24.18	413.5	0.1479	A	0.9794
3.431	2915	0.0003	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31g* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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