NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3072	3.256	133	A₁	0.9595
3071	3.257	30.4	A₁	0.9595
3070	3.257	184	B₂	0.9595
3070	3.258	12.3	B₂	0.9595
3069	3.258	91.1	A₁	0.9595
3069	3.259	12.2	B₂	0.9595
3054	3.275	3.17	A₁	0.9595
3053	3.275	47.1	B₂	0.9595
3051	3.277	6.76	A₁	0.9595
3051	3.278	26.3	B₂	0.9595
3050	3.278	8.93	A₁	0.9595
3050	3.279	15.2	B₂	0.9595
3049	3.28	1.88	A₁	0.9595
3048	3.281	1.88	B₂	0.9595
3047	3.282	5.29	A₁	0.9595
3047	3.282	0.0049	B₂	0.9595
3046	3.283	47.1	A₁	0.9595
3046	3.283	0.0024	B₂	0.9595
2880	3.472	15.6	B₁	0.9595
2864	3.491	58.1	A₁	0.9595
1606	6.226	3.29	A₁	0.9523
1603	6.237	5.32	B₂	0.9523
1595	6.27	11.2	A₁	0.9523
1591	6.284	11	A₁	0.9523
1591	6.285	1.89	B₂	0.9523
1573	6.358	7.94	B₂	0.9523
1573	6.359	28.7	A₁	0.9523
1568	6.379	2.57	A₁	0.9523
1563	6.397	13.4	B₂	0.9523
1558	6.418	0.173	A₁	0.9523
1554	6.434	0.0022	A₁	0.9523
1550	6.451	4.28	B₂	0.9523
1543	6.48	5.42	A₁	0.9523
1536	6.509	4.5	B₂	0.9523
1524	6.561	6.88	A₁	0.9523
1509	6.627	0.162	B₂	0.9523
1502	6.659	0.865	B₂	0.9523
1490	6.709	6.11	A₁	0.9523
1488	6.722	0.0012	B₂	0.9523
1485	6.734	3.94	B₂	0.9523
1471	6.799	0.187	B₂	0.9523
1470	6.802	0.712	A₁	0.9523
1457	6.863	1.48	A₁	0.9523
1453	6.884	0.462	B₂	0.9523
1446	6.916	16.4	A₁	0.9523
1440	6.946	1.1	B₂	0.9523
1438	6.955	1.98	A₁	0.9523
1432	6.981	5.52	A₁	0.9523
1423	7.027	0.0012	B₂	0.9523
1421	7.037	14.4	A₁	0.9523
1417	7.055	0.302	A₁	0.9523
1416	7.06	2.25	B₂	0.9523
1411	7.086	0.39	B₂	0.9523
1410	7.091	0.136	A₁	0.9523
1388	7.203	0.836	B₂	0.9523
1387	7.211	0.0265	A₁	0.9523
1382	7.234	0.481	B₂	0.9523
1380	7.248	6.68	A₁	0.9523
1378	7.254	0.428	B₂	0.9523
1376	7.268	0.925	B₂	0.9523
1374	7.279	0.197	A₁	0.9523
1369	7.306	5.76	A₁	0.9523
1360	7.355	0.0103	B₂	0.9523
1357	7.371	8.77	A₁	0.9523
1354	7.387	0.374	B₂	0.9523
1354	7.388	1.12	A₁	0.9523
1350	7.408	0.0057	A₁	0.9523
1347	7.425	2.31	B₂	0.9523
1332	7.507	0.682	B₂	0.9523
1330	7.516	0.479	A₁	0.9523
1325	7.547	3.56	B₂	0.9523
1319	7.582	0.593	A₁	0.9523
1317	7.595	7.93	B₂	0.9523
1308	7.648	0.327	B₂	0.9523
1303	7.672	34.8	A₁	0.9523
1292	7.739	0.493	A₁	0.9523
1288	7.765	1.78	B₂	0.9523
1280	7.812	0.101	A₁	0.9523
1274	7.85	1.08	B₂	0.9523
1261	7.93	1.9	A₁	0.9523
1260	7.935	7.58	B₂	0.9523
1246	8.027	14.3	A₁	0.9523
1227	8.147	0.0407	B₂	0.9523
1222	8.184	8.48	B₂	0.9523
1220	8.198	12.9	A₁	0.9523
1211	8.256	1.12	B₂	0.9523
1208	8.281	4	A₁	0.9523
1200	8.333	0	A₂	0.9523
1193	8.383	1.49	B₂	0.9523
1189	8.409	0.0669	A₁	0.9523
1189	8.409	0.33	B₂	0.9523
1184	8.448	18.2	A₁	0.9523
1180	8.476	0.839	B₂	0.9523
1179	8.483	0.593	A₁	0.9523
1163	8.597	0.0003	A₁	0.9523
1163	8.598	3	B₂	0.9523
1152	8.677	8.73	B₂	0.9523
1148	8.708	2.78	A₁	0.9523
1140	8.768	2.02	B₂	0.9523
1122	8.912	2.67	B₂	0.9523
1107	9.031	0.242	A₁	0.9523
1103	9.065	3.87	A₁	0.9523
1085	9.215	2.2	B₂	0.9523
1080	9.258	0.883	A₁	0.9523
1070	9.35	1.49	B₂	0.9523
1023	9.775	0.334	A₁	0.9563
1015	9.855	6.38	A₁	0.9563
993.4	10.07	2.31	B₂	0.9563
974.8	10.26	0.06	B₁	0.9563
974.5	10.26	0	A₂	0.9563
973.7	10.27	0.147	A₁	0.9563
972.5	10.28	1.26	B₂	0.9563
972.4	10.28	0.0203	B₁	0.9563
968.2	10.33	0.622	B₁	0.9563
959.9	10.42	0.447	A₁	0.9563
958.1	10.44	0	A₂	0.9563
954	10.48	0	A₂	0.9563
932.4	10.73	0.333	B₂	0.9563
931.6	10.73	17	B₁	0.9563
908.9	11	0.83	B₂	0.9563
904.1	11.06	142	B₁	0.9563
901.9	11.09	0	A₂	0.9563
894.3	11.18	0.0019	A₁	0.9563
887.5	11.27	0	A₂	0.9563
886.6	11.28	32.4	B₁	0.9563
862.6	11.59	10.9	B₁	0.9563
856.8	11.67	0	A₂	0.9563
855.3	11.69	2.8	A₁	0.9563
831.9	12.02	0.0021	B₂	0.9563
828.5	12.07	0	B₂	0.9563
824	12.14	5.64	A₁	0.9563
823.9	12.14	23.1	B₁	0.9563
815.4	12.26	0	A₂	0.9563
809.4	12.35	9.72	B₁	0.9563
803.5	12.45	8.52	B₂	0.9563
788.3	12.69	0	A₂	0.9563
787.5	12.7	0.525	A₁	0.9563
784.3	12.75	21.1	B₁	0.9563
781	12.8	4.62	B₁	0.9563
778.7	12.84	0	A₂	0.9563
771.6	12.96	5.67	A₁	0.9563
769.3	13	3.4	B₁	0.9563
767.1	13.04	1.9	B₂	0.9563
763.6	13.1	0	A₂	0.9563
761.7	13.13	0	A₂	0.9563
757.1	13.21	6.38	B₁	0.9563
747.2	13.38	0	A₂	0.9563
745	13.42	0.479	B₂	0.9563
738.8	13.53	0.985	B₁	0.9563
731.4	13.67	1.02	A₁	0.9563
721	13.87	0.036	B₁	0.9563
717.6	13.93	0.0068	B₂	0.9563
709	14.1	0	A₂	0.9563
707.7	14.13	4.09	A₁	0.9563
705.1	14.18	3.78	B₁	0.9563
693.7	14.42	0	A₂	0.9563
685.8	14.58	0.0369	B₁	0.9563
680.2	14.7	0.11	B₁	0.9563
672.3	14.87	1.09	A₁	0.9563
658.5	15.19	0	B₂	0.9563
654.8	15.27	0	A₂	0.9563
650	15.38	0.266	B₂	0.9563
642.6	15.56	0.0101	A₁	0.9563
625.7	15.98	1.4	A₁	0.9563
621.4	16.09	0.65	B₂	0.9563
611.9	16.34	9.03	A₁	0.9563
609.9	16.4	0.213	B₁	0.9563
608.4	16.44	0	A₂	0.9563
606.4	16.49	1.32	B₁	0.9563
601.2	16.63	0	A₂	0.9563
594.4	16.82	0.474	B₂	0.9563
591	16.92	7.57	B₁	0.9563
585.9	17.07	5.2	A₁	0.9563
571.1	17.51	3.3	B₁	0.9563
569.7	17.55	0	A₂	0.9563
560.7	17.84	1.27	B₂	0.9563
559.4	17.88	0	A₂	0.9563
557.3	17.94	11.3	B₁	0.9563
556.1	17.98	0.0047	B₂	0.9563
544.5	18.37	0.0001	A₁	0.9563
538	18.59	1.72	B₁	0.9563
535.4	18.68	0	A₂	0.9563
529.4	18.89	0.0552	B₁	0.9563
525.7	19.02	0.31	B₂	0.9563
525.3	19.04	4.25	A₁	0.9563
514.9	19.42	0.72	B₂	0.9563
485.2	20.61	1.08	B₂	0.9563
483.3	20.69	0.758	A₁	0.9563
483.1	20.7	0	A₂	0.9563
470.5	21.26	0.308	A₁	0.9563
466.5	21.43	0.0235	B₂	0.9563
449.7	22.24	0	A₂	0.9563
439.4	22.76	0.0107	A₁	0.9563
418	23.92	0.006	B₁	0.9563
415.9	24.04	0.0498	B₂	0.9563
398	25.12	1.02	A₁	0.9563
397.6	25.15	0.0195	B₁	0.9563
393.8	25.39	0	A₂	0.9563
383.7	26.07	0	A₂	0.9563
380.6	26.27	1.99	B₁	0.9563
368.8	27.11	0.0075	A₁	0.9563
366.6	27.28	0.0239	B₁	0.9563
357.9	27.94	0	A₂	0.9563
349.3	28.63	1.13	B₁	0.9563
342.7	29.18	0.694	B₂	0.9563
326	30.68	0	A₂	0.9563
325	30.77	1.06	B₂	0.9563
303.7	32.92	0.573	B₁	0.9563
301.2	33.2	0.0024	A₁	0.9563
288.7	34.64	0	A₂	0.9563
274.8	36.39	0.307	B₁	0.9563
267.3	37.42	8.61	A₁	0.9563
246.7	40.54	0	A₂	0.9563
245.9	40.67	3	B₁	0.9563
243.7	41.03	0.0019	B₂	0.9563
230.4	43.39	0.0806	A₁	0.9563
228.6	43.74	0	A₂	0.9563
220.4	45.38	3.04	B₁	0.9563
218	45.87	2.19	B₂	0.9563
186.2	53.71	0	A₂	0.9563
184.8	54.1	1.1	B₁	0.9563
159.7	62.6	0.0278	B₁	0.9563
130.6	76.56	0.192	B₁	0.9563
129.9	76.97	0	A₂	0.9563
119.1	83.99	0	A₂	0.9563
89.56	111.7	0.179	B₁	0.9563
72.21	138.5	2.56	B₁	0.9563
68.64	145.7	0	A₂	0.9563
45.11	221.7	0.546	B₁	0.9563
37.19	268.9	0	A₂	0.9563
27.95	357.7	0.204	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G geom=check guess=check freq

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

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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