NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3071	3.256	10.51	A₁	0.9595
3071	3.257	262.2	B₂	0.9595
3070	3.258	157	A₁	0.9595
3070	3.258	22.38	B₂	0.9595
3069	3.259	19.95	A₁	0.9595
3069	3.259	2.861	B₂	0.9595
3056	3.272	42.46	A₁	0.9595
3053	3.276	22.81	A₁	0.9595
3052	3.276	0.2397	B₂	0.9595
3051	3.278	6.501	B₂	0.9595
3051	3.278	18.43	A₁	0.9595
3050	3.278	14.6	A₁	0.9595
3050	3.279	7.862	B₂	0.9595
3049	3.28	0.059	A₁	0.9595
3049	3.28	22.32	B₂	0.9595
3048	3.281	0.0893	A₁	0.9595
3048	3.281	2.577	B₂	0.9595
3047	3.282	0.186	A₁	0.9595
3047	3.282	0.6422	B₂	0.9595
1600	6.25	5.682	A₁	0.9523
1595	6.271	7.473	B₂	0.9523
1588	6.298	23.84	B₂	0.9523
1584	6.315	13.46	A₁	0.9523
1574	6.354	0.0881	B₂	0.9523
1574	6.355	1.949	A₁	0.9523
1564	6.395	6.298	B₂	0.9523
1562	6.402	2.989	A₁	0.9523
1558	6.419	1.197	A₁	0.9523
1554	6.436	0.0596	B₂	0.9523
1549	6.457	0.0856	A₁	0.9523
1538	6.502	3.76	A₁	0.9523
1528	6.542	0.9776	B₂	0.9523
1517	6.593	1.803	A₁	0.9523
1510	6.622	3.671	B₂	0.9523
1488	6.722	0.0562	A₁	0.9523
1485	6.735	0.7261	B₂	0.9523
1477	6.769	1.2	A₁	0.9523
1477	6.772	4.82	B₂	0.9523
1470	6.801	3.7	B₂	0.9523
1463	6.836	0.0468	A₁	0.9523
1457	6.862	0.1028	B₂	0.9523
1447	6.911	0.3627	A₁	0.9523
1444	6.925	0.0023	B₂	0.9523
1441	6.938	0.0665	A₁	0.9523
1437	6.958	0.0031	B₂	0.9523
1425	7.016	2.294	A₁	0.9523
1423	7.025	0.8692	B₂	0.9523
1417	7.058	3.022	B₂	0.9523
1412	7.081	2.489	A₁	0.9523
1412	7.084	0.0002	B₂	0.9523
1401	7.137	1.927	A₁	0.9523
1399	7.149	8.926	A₁	0.9523
1392	7.182	0.0818	B₂	0.9523
1391	7.188	0.5366	A₁	0.9523
1382	7.236	0.6522	B₂	0.9523
1378	7.257	1.357	B₂	0.9523
1378	7.259	1.825	A₁	0.9523
1373	7.282	0.27	A₁	0.9523
1367	7.315	4.192	B₂	0.9523
1364	7.33	0.3425	A₁	0.9523
1364	7.33	1.687	B₂	0.9523
1357	7.37	0.2108	B₂	0.9523
1351	7.401	3.06	A₁	0.9523
1347	7.422	1.719	A₁	0.9523
1347	7.424	9.878	B₂	0.9523
1335	7.492	8.575	B₂	0.9523
1335	7.493	0.9837	A₁	0.9523
1326	7.541	1.942	B₂	0.9523
1317	7.592	4.033	B₂	0.9523
1313	7.618	0.1551	A₁	0.9523
1310	7.634	0.3135	A₁	0.9523
1293	7.732	0.7734	A₁	0.9523
1292	7.74	3.502	B₂	0.9523
1272	7.862	2.657	A₁	0.9523
1272	7.864	0.7478	B₂	0.9523
1266	7.897	4.192	?A	0.9523
1266	7.897	1.017	?A	0.9523
1242	8.049	0.0015	A₁	0.9523
1238	8.08	10.47	B₂	0.9523
1220	8.194	8.464	B₂	0.9523
1220	8.194	7.22	A₁	0.9523
1218	8.211	3.084	B₂	0.9523
1211	8.259	0.0468	A₁	0.9523
1201	8.323	5.362	B₂	0.9523
1194	8.377	5.673	A₁	0.9523
1184	8.444	7.18	A₁	0.9523
1180	8.476	3.991	B₂	0.9523
1173	8.529	2.471	B₂	0.9523
1171	8.542	0.0735	A₁	0.9523
1165	8.583	0.6607	B₂	0.9523
1160	8.624	2.6	A₁	0.9523
1158	8.637	0.0491	B₂	0.9523
1144	8.741	0.1464	B₂	0.9523
1141	8.765	0.0095	A₁	0.9523
1127	8.873	1.003	B₂	0.9523
1123	8.905	5.514	A₁	0.9523
1098	9.108	0.8604	A₁	0.9523
1078	9.281	0.584	A₁	0.9523
1066	9.385	0.014	B₂	0.9523
1058	9.453	0.1196	B₂	0.9563
1033	9.68	2.507	A₁	0.9563
1019	9.814	1.162	B₂	0.9563
1015	9.854	0.0472	A₁	0.9563
1005	9.952	1.31	B₂	0.9563
974.6	10.26	0	B₁	0.9563
973.9	10.27	0	A₂	0.9563
970.4	10.3	0.0253	B₁	0.9563
970.3	10.31	0	A₂	0.9563
956.5	10.45	0.0683	B₁	0.9563
956.4	10.46	0	A₂	0.9563
920.6	10.86	1.142	A₁	0.9563
917.1	10.9	0.3423	B₂	0.9563
907.6	11.02	0.2053	A₁	0.9563
906.8	11.03	92.3	B₁	0.9563
899.9	11.11	5.315	B₂	0.9563
891.9	11.21	0	A₂	0.9563
890	11.24	107.9	B₁	0.9563
886.1	11.29	0.0291	A₁	0.9563
883.5	11.32	23.99	B₁	0.9563
866.7	11.54	0	A₂	0.9563
863	11.59	4.174	A₁	0.9563
860.7	11.62	0	A₂	0.9563
842.5	11.87	0.6167	A₁	0.9563
835.6	11.97	30.34	B₁	0.9563
835.1	11.97	0.0704	B₂	0.9563
826.5	12.1	0	A₂	0.9563
824.7	12.13	0.7923	B₂	0.9563
810.8	12.33	0.0116	B₁	0.9563
799.1	12.51	0.123	A₁	0.9563
797.7	12.54	27.29	B₁	0.9563
793.3	12.61	0	A₂	0.9563
781.2	12.8	3.865	B₁	0.9563
778.2	12.85	0	A₂	0.9563
777.5	12.86	0	A₂	0.9563
777.1	12.87	0.3169	B₁	0.9563
773	12.94	0.0047	B₁	0.9563
772.8	12.94	1.573	B₂	0.9563
766.1	13.05	0	A₂	0.9563
759.1	13.17	0.3322	B₁	0.9563
753.4	13.27	1.247	B₂	0.9563
744.8	13.43	4.625	B₁	0.9563
738.4	13.54	0	A₂	0.9563
735.3	13.6	0.3766	A₁	0.9563
721.5	13.86	0.1286	B₁	0.9563
720.7	13.88	0.7105	B₂	0.9563
714.6	13.99	0	A₂	0.9563
704.2	14.2	0.007	B₁	0.9563
697	14.35	0.4149	A₁	0.9563
692.1	14.45	0.1295	A₁	0.9563
691.5	14.46	0	A₂	0.9563
685.7	14.58	1.319	B₁	0.9563
675.5	14.8	0.2818	B₂	0.9563
670.4	14.92	0.022	B₂	0.9563
668.4	14.96	0.7287	A₁	0.9563
662.2	15.1	0	A₂	0.9563
641.9	15.58	0.1608	A₁	0.9563
626.6	15.96	0.0078	B₂	0.9563
621.9	16.08	19.12	B₁	0.9563
619.3	16.15	0.993	A₁	0.9563
615	16.26	0.025	B₂	0.9563
615	16.26	0.2004	B₁	0.9563
613.6	16.3	0	A₂	0.9563
601.5	16.63	0	A₂	0.9563
596.5	16.76	11.49	B₁	0.9563
582.9	17.16	0.1273	A₁	0.9563
582.7	17.16	2.212	B₂	0.9563
578.9	17.27	0	A₂	0.9563
575.9	17.37	0.0298	B₁	0.9563
571	17.51	0.0062	B₁	0.9563
556.3	17.98	0	A₂	0.9563
553.3	18.07	0.0165	B₂	0.9563
549.4	18.2	0.039	B₁	0.9563
543.1	18.41	0.0154	A₁	0.9563
541.3	18.47	0	A₂	0.9563
541.2	18.48	1.245	B₂	0.9563
527.6	18.96	0.0008	A₁	0.9563
526.4	19	0	B₂	0.9563
521.4	19.18	0.0085	B₁	0.9563
503.6	19.86	0.0459	A₁	0.9563
490.1	20.41	0.3496	B₂	0.9563
489.4	20.44	1.28	A₁	0.9563
485.6	20.59	0	A₂	0.9563
465	21.51	0.0408	B₁	0.9563
453.6	22.05	0.0362	B₂	0.9563
439.3	22.76	0	A₂	0.9563
439.1	22.78	0.0665	B₂	0.9563
425.3	23.51	1.163	A₁	0.9563
400.6	24.96	1.624	B₁	0.9563
393.4	25.42	0	A₂	0.9563
390	25.64	0	A₂	0.9563
384.2	26.03	0.2908	B₁	0.9563
378.7	26.4	4.683	B₂	0.9563
374	26.74	0.4854	A₁	0.9563
373.1	26.8	2.076	B₁	0.9563
355.1	28.16	0.3292	A₁	0.9563
347.4	28.78	0	A₂	0.9563
333.6	29.97	2.229	B₁	0.9563
332.1	30.11	0.384	B₂	0.9563
318	31.45	0	A₂	0.9563
317.6	31.48	0.0428	A₁	0.9563
313.4	31.91	1.89	B₁	0.9563
307	32.57	5.17	B₂	0.9563
291	34.37	0	A₂	0.9563
288.3	34.69	0.0572	B₁	0.9563
256.3	39.01	0	A₂	0.9563
248.8	40.2	0.2958	B₁	0.9563
235.8	42.41	0.0571	B₂	0.9563
234.2	42.7	0.2369	A₁	0.9563
214.1	46.71	0.4716	B₁	0.9563
205.9	48.56	0	A₂	0.9563
185.5	53.91	2.365	A₁	0.9563
178.7	55.97	0	A₂	0.9563
173.7	57.56	1.758	B₁	0.9563
168.2	59.46	0.3865	B₁	0.9563
148.8	67.21	0	A₂	0.9563
120.4	83.04	0.1307	B₁	0.9563
100.2	99.83	0	A₂	0.9563
81.64	122.5	0.2365	B₁	0.9563
71.53	139.8	0	A₂	0.9563
63.57	157.3	1.78	B₁	0.9563
33.18	301.4	0	A₂	0.9563
30.92	323.4	0.3719	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq guess=check geom=check
# nofmm iop(5/37=1) scf (novaracc,conver=8) int=(grid=

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