NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3086	3.241	34	A'	0.9595
3084	3.242	33.9	A'	0.9595
3083	3.243	46.5	A'	0.9595
3083	3.243	50.2	A'	0.9595
3082	3.244	21.4	A'	0.9595
3068	3.26	0.763	A'	0.9595
3067	3.261	4.19	A'	0.9595
3066	3.262	0.106	A'	0.9595
3065	3.262	8.17	A'	0.9595
3065	3.262	1.83	A'	0.9595
3064	3.263	3.2	A'	0.9595
3063	3.264	6.92	A'	0.9595
3062	3.266	13.4	A'	0.9595
3061	3.267	5.25	A'	0.9595
3061	3.267	0.0083	A'	0.9595
3060	3.268	5.09	A'	0.9595
3053	3.275	15	A'	0.9595
2872	3.482	0.268	A"	0.9595
2859	3.497	2.91	A'	0.9595
1602	6.242	8.8	A'	0.9523
1597	6.262	54.3	A'	0.9523
1588	6.296	33	A'	0.9523
1583	6.316	25	A'	0.9523
1580	6.329	189	A'	0.9523
1577	6.34	47.5	A'	0.9523
1574	6.353	34.6	A'	0.9523
1566	6.385	197	A'	0.9523
1558	6.417	0.513	A'	0.9523
1557	6.423	54.3	A'	0.9523
1551	6.448	9.76	A'	0.9523
1541	6.488	223	A'	0.9523
1535	6.516	47.1	A'	0.9523
1518	6.586	23.1	A'	0.9523
1504	6.651	145	A'	0.9523
1496	6.687	47.4	A'	0.9523
1482	6.748	20.6	A'	0.9523
1477	6.772	35	A'	0.9523
1472	6.793	9.77	A'	0.9523
1465	6.825	21.9	A'	0.9523
1457	6.865	78.8	A'	0.9523
1454	6.877	16.6	A'	0.9523
1447	6.91	40.5	A'	0.9523
1438	6.952	14.3	A'	0.9523
1436	6.965	23.3	A'	0.9523
1430	6.993	0.25	A'	0.9523
1426	7.013	6.55	A'	0.9523
1417	7.058	20.9	A'	0.9523
1410	7.09	7.56	A'	0.9523
1408	7.101	0.142	A'	0.9523
1402	7.134	2.02	A'	0.9523
1393	7.179	0.609	A'	0.9523
1390	7.193	24.8	A'	0.9523
1387	7.207	27.2	A'	0.9523
1387	7.212	5.63	A'	0.9523
1385	7.219	46.2	A'	0.9523
1381	7.24	0.969	A'	0.9523
1379	7.251	48.3	A'	0.9523
1374	7.279	1.43	A'	0.9523
1370	7.3	2.67	A'	0.9523
1367	7.313	21.7	A'	0.9523
1361	7.346	2.29	A'	0.9523
1352	7.396	9.97	A'	0.9523
1351	7.404	17.7	A'	0.9523
1346	7.431	43.2	A'	0.9523
1339	7.467	25.7	A'	0.9523
1326	7.541	106	A'	0.9523
1312	7.621	92.9	A'	0.9523
1309	7.64	201	A'	0.9523
1308	7.645	9.89	A'	0.9523
1299	7.696	80.7	A'	0.9523
1297	7.709	33.2	A'	0.9523
1283	7.796	29.7	A'	0.9523
1274	7.847	8.97	A'	0.9523
1269	7.88	21.4	A'	0.9523
1266	7.9	68.6	A'	0.9523
1263	7.92	8.75	A'	0.9523
1250	7.999	56.8	A'	0.9523
1243	8.048	23.7	A'	0.9523
1230	8.13	2.28	A'	0.9523
1219	8.2	12	A'	0.9523
1209	8.275	0.897	A'	0.9523
1200	8.336	12.1	A'	0.9523
1192	8.388	2.95	A'	0.9523
1189	8.408	1.42	A'	0.9523
1185	8.439	124	A'	0.9523
1177	8.497	72.6	A'	0.9523
1174	8.52	0.963	A"	0.9523
1166	8.574	59.7	A'	0.9523
1163	8.595	20.5	A'	0.9523
1151	8.686	3.68	A'	0.9523
1137	8.792	4.98	A'	0.9523
1123	8.902	0.7	A'	0.9523
1116	8.964	7.97	A'	0.9523
1103	9.064	0.171	A'	0.9523
1093	9.148	4.34	A'	0.9523
1077	9.283	0.246	A'	0.9523
1040	9.618	31.2	A'	0.9563
1015	9.852	3.84	A'	0.9563
1011	9.89	3.76	A'	0.9563
991.4	10.09	0.0362	A'	0.9563
987.6	10.13	0.116	A"	0.9563
986.1	10.14	0.034	A"	0.9563
984.4	10.16	0.0071	A"	0.9563
982.3	10.18	6.56	A'	0.9563
982	10.18	0.11	A"	0.9563
980.7	10.2	0.0105	A"	0.9563
976.5	10.24	2.47	A'	0.9563
969.9	10.31	1.05	A'	0.9563
952.4	10.5	0.106	A"	0.9563
945.3	10.58	20.9	A'	0.9563
917.2	10.9	189	A"	0.9563
912.4	10.96	1.86	A"	0.9563
908.3	11.01	12.7	A"	0.9563
898.8	11.13	2.6	A"	0.9563
898	11.14	3.72	A"	0.9563
879.3	11.37	0.0094	A"	0.9563
877.7	11.39	0.158	A'	0.9563
857.1	11.67	0.151	A'	0.9563
837.2	11.94	3.01	A'	0.9563
834.9	11.98	7.52	A'	0.9563
833.2	12	1.61	A'	0.9563
825	12.12	0.0145	A"	0.9563
823.2	12.15	3.2	A'	0.9563
816.7	12.24	1.43	A"	0.9563
809.6	12.35	0.938	A"	0.9563
808.4	12.37	0.811	A'	0.9563
799.4	12.51	0.124	A"	0.9563
798.6	12.52	8.7	A'	0.9563
793.5	12.6	8.27	A"	0.9563
788.4	12.68	34.7	A"	0.9563
777.8	12.86	0.405	A"	0.9563
771	12.97	0.432	A"	0.9563
770.1	12.99	0.0624	A"	0.9563
765	13.07	0.0804	A"	0.9563
760.3	13.15	0.363	A"	0.9563
749.5	13.34	0.687	A'	0.9563
740.8	13.5	0.36	A'	0.9563
739.7	13.52	4.52	A'	0.9563
737.3	13.56	0.0855	A"	0.9563
723.1	13.83	0.0591	A"	0.9563
718.2	13.92	20.6	A"	0.9563
713.8	14.01	0.521	A'	0.9563
699.6	14.29	0.0121	A"	0.9563
697.6	14.33	0.0007	A"	0.9563
693.9	14.41	0.178	A"	0.9563
668	14.97	0.92	A"	0.9563
652.7	15.32	0.338	A'	0.9563
650	15.38	1.03	A'	0.9563
647	15.46	0.0131	A'	0.9563
644.1	15.53	2.56	A'	0.9563
624.8	16	2.45	A'	0.9563
621.7	16.09	1.16	A'	0.9563
616.2	16.23	0.0064	A"	0.9563
616.2	16.23	1.55	A'	0.9563
614.8	16.27	0.242	A"	0.9563
610.7	16.37	0.161	A"	0.9563
607	16.47	0.0624	A"	0.9563
598.3	16.71	0.235	A"	0.9563
595.5	16.79	5.13	A'	0.9563
591.9	16.9	1.66	A'	0.9563
576.9	17.33	0.115	A"	0.9563
567.2	17.63	0.482	A"	0.9563
563	17.76	2.71	A"	0.9563
557.6	17.93	21.3	A"	0.9563
556.9	17.96	2.36	A'	0.9563
551.6	18.13	0.309	A'	0.9563
547.9	18.25	0.117	A"	0.9563
533.1	18.76	0.173	A'	0.9563
529.9	18.87	0.176	A"	0.9563
529.7	18.88	0.0286	A'	0.9563
497.6	20.09	0.261	A'	0.9563
497	20.12	1.4	A'	0.9563
491.3	20.35	0.557	A"	0.9563
489	20.45	0.958	A'	0.9563
478.6	20.89	0.252	A'	0.9563
461.8	21.65	2.32	A'	0.9563
461.5	21.67	0.177	A'	0.9563
452.6	22.09	0.0467	A"	0.9563
440.5	22.7	0.0117	A"	0.9563
389.9	25.65	0.251	A"	0.9563
385.7	25.92	0.0182	A"	0.9563
384.9	25.98	0.165	A'	0.9563
380.9	26.25	0.0355	A"	0.9563
377	26.53	0.0266	A"	0.9563
369.6	27.06	0.728	A'	0.9563
368.8	27.12	1.23	A'	0.9563
365.7	27.34	0.316	A"	0.9563
354.9	28.18	0.113	A"	0.9563
339.6	29.45	0.135	A"	0.9563
337.7	29.61	0.335	A'	0.9563
317.4	31.51	0.0084	A'	0.9563
314.8	31.77	0.446	A"	0.9563
288.2	34.69	1.07	A"	0.9563
283	35.34	0.0347	A"	0.9563
264.1	37.86	5.44	A'	0.9563
261.6	38.22	4.18	A'	0.9563
250.5	39.91	0.0005	A"	0.9563
249	40.17	2.73	A'	0.9563
248.2	40.28	5.26	A'	0.9563
228.6	43.75	0.063	A"	0.9563
227.8	43.9	3.73	A"	0.9563
221.8	45.09	2.9	A"	0.9563
213.6	46.82	0.0005	A"	0.9563
177.8	56.25	2.3	A"	0.9563
140.6	71.12	0.0161	A"	0.9563
129.8	77.04	0.172	A"	0.9563
126.3	79.19	0.285	A"	0.9563
123.1	81.26	0.827	A"	0.9563
96.44	103.7	0.045	A"	0.9563
70.02	142.8	0.549	A"	0.9563
52.81	189.4	5.06	A"	0.9563
39	256.4	0.0158	A"	0.9563
36.75	272.1	0.202	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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