NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.171	6.481	A	0.9597
3129	3.195	54.06	A	0.9597
3126	3.199	24.4	A	0.9597
3125	3.2	91.44	A	0.9597
3124	3.201	31.17	A	0.9597
3119	3.206	34.5	A	0.9597
3119	3.206	17.92	A	0.9597
3118	3.207	39.12	A	0.9597
3117	3.208	2.18	A	0.9597
3110	3.216	0.8319	A	0.9597
3106	3.219	3.399	A	0.9597
3102	3.223	3.72	A	0.9597
3102	3.224	0.4202	A	0.9597
3101	3.225	12.31	A	0.9597
3099	3.226	0.2838	A	0.9597
3098	3.228	9.254	A	0.9597
3097	3.229	5.665	A	0.9597
3095	3.231	3.054	A	0.9597
3094	3.232	5.824	A	0.9597
3085	3.241	30.83	A	0.9597
3083	3.243	34.29	A	0.9597
3081	3.245	13.18	A	0.9597
3079	3.247	13.66	A	0.9597
3075	3.252	9.734	A	0.9597
3073	3.254	0.5784	A	0.9597
3071	3.257	0.9092	A	0.9597
1614	6.196	10.97	A	0.9691
1612	6.202	12.77	A	0.9691
1603	6.239	10.64	A	0.9691
1601	6.246	248.6	A	0.9691
1595	6.27	125	A	0.9691
1593	6.276	6.043	A	0.9691
1589	6.294	449	A	0.9691
1587	6.303	10.42	A	0.9691
1583	6.317	113.7	A	0.9691
1580	6.33	560.4	A	0.9691
1575	6.35	25.31	A	0.9691
1570	6.369	1564	A	0.9691
1567	6.383	58.2	A	0.9691
1550	6.453	5.043	A	0.9691
1547	6.464	71.84	A	0.9691
1541	6.49	55.74	A	0.9691
1537	6.508	1008	A	0.9691
1533	6.523	386.1	A	0.9691
1528	6.543	56.48	A	0.9691
1514	6.607	439.7	A	0.9691
1500	6.666	19.7	A	0.9691
1498	6.674	38.9	A	0.9691
1492	6.701	59.09	A	0.9691
1486	6.73	10.09	A	0.9691
1480	6.758	70.89	A	0.9691
1477	6.77	8.909	A	0.9691
1470	6.804	43.64	A	0.9691
1464	6.831	32.67	A	0.9691
1462	6.841	14.38	A	0.9691
1454	6.879	13.26	A	0.9691
1442	6.935	11.38	A	0.9691
1437	6.959	47.14	A	0.9691
1424	7.022	10.33	A	0.9691
1415	7.067	22.9	A	0.9691
1404	7.12	12.45	A	0.9691
1403	7.126	1.361	A	0.9691
1398	7.151	7.26	A	0.9691
1387	7.209	27.96	A	0.9691
1375	7.271	22.77	A	0.9691
1371	7.292	10.13	A	0.9691
1369	7.305	24.8	A	0.9691
1363	7.334	54.73	A	0.9691
1359	7.357	84.88	A	0.9691
1354	7.384	77.11	A	0.9691
1347	7.423	38.99	A	0.9691
1346	7.428	75.87	A	0.9691
1342	7.453	33.98	A	0.9691
1338	7.473	7.225	A	0.9691
1336	7.483	247.4	A	0.9691
1334	7.498	41.7	A	0.9691
1329	7.522	166.6	A	0.9691
1327	7.537	93.21	A	0.9691
1320	7.577	2.595	A	0.9691
1310	7.636	12.8	A	0.9691
1308	7.643	133.4	A	0.9691
1298	7.702	16.39	A	0.9691
1286	7.777	225.6	A	0.9691
1278	7.823	206	A	0.9691
1273	7.857	46.76	A	0.9691
1270	7.875	50.05	A	0.9691
1262	7.922	71.98	A	0.9691
1261	7.933	59.82	A	0.9691
1254	7.977	3.413	A	0.9691
1252	7.99	190.7	A	0.9691
1249	8.005	168.8	A	0.9691
1241	8.057	147.8	A	0.9691
1239	8.071	910.7	A	0.9691
1230	8.127	995.7	A	0.9691
1229	8.135	40.16	A	0.9691
1219	8.205	1389	A	0.9691
1217	8.215	26.36	A	0.9691
1197	8.354	3.889	A	0.9691
1183	8.454	26.36	A	0.9691
1181	8.468	3.641	A	0.9691
1174	8.514	0.0951	A	0.9691
1170	8.548	153.2	A	0.9691
1162	8.609	8.868	A	0.9691
1155	8.658	71.1	A	0.9691
1144	8.74	9.621	A	0.9691
1133	8.825	69.38	A	0.9691
1120	8.93	229.6	A	0.9691
1112	8.996	10.25	A	0.9691
1109	9.016	3.03	A	0.9691
1105	9.051	5.509	A	0.9691
1089	9.183	121.6	A	0.9691
1087	9.196	28.72	A	0.9794
1082	9.243	4.258	A	0.9794
1076	9.291	18.31	A	0.9794
1069	9.352	0.5131	A	0.9794
1062	9.419	62.4	A	0.9794
1059	9.441	12.68	A	0.9794
1037	9.639	23.08	A	0.9794
1029	9.718	14.49	A	0.9794
1001	9.987	19.16	A	0.9794
1000	9.996	3.864	A	0.9794
988.9	10.11	5.048	A	0.9794
976.8	10.24	0.0198	A	0.9794
974	10.27	0.0155	A	0.9794
961.2	10.4	0.0024	A	0.9794
959.7	10.42	0.0222	A	0.9794
953.8	10.48	0.1978	A	0.9794
947.4	10.56	33.45	A	0.9794
941.8	10.62	0.125	A	0.9794
935.5	10.69	0.0548	A	0.9794
929.2	10.76	0.3721	A	0.9794
926.1	10.8	0.0044	A	0.9794
917.2	10.9	0.114	A	0.9794
911	10.98	7.285	A	0.9794
910	10.99	0.0181	A	0.9794
896.1	11.16	42.98	A	0.9794
885.5	11.29	0.1323	A	0.9794
883.8	11.32	0.1242	A	0.9794
882.4	11.33	0.1137	A	0.9794
863.7	11.58	4.712	A	0.9794
852.8	11.73	1.521	A	0.9794
852.5	11.73	0.9506	A	0.9794
852.4	11.73	4.684	A	0.9794
839.9	11.91	79.12	A	0.9794
819.8	12.2	25.47	A	0.9794
812.6	12.31	6.006	A	0.9794
810.8	12.33	15.25	A	0.9794
807.5	12.38	7.135	A	0.9794
801.9	12.47	14.63	A	0.9794
799.3	12.51	26.08	A	0.9794
799	12.52	1.258	A	0.9794
792.7	12.61	0.7608	A	0.9794
791.6	12.63	7.372	A	0.9794
790	12.66	61.46	A	0.9794
782.2	12.79	4.91	A	0.9794
759.4	13.17	29.45	A	0.9794
759.2	13.17	18.31	A	0.9794
758.1	13.19	78.17	A	0.9794
746.8	13.39	1.746	A	0.9794
745.6	13.41	27.51	A	0.9794
738	13.55	1.735	A	0.9794
732.6	13.65	0.2989	A	0.9794
730.3	13.69	2.635	A	0.9794
727.6	13.74	2.068	A	0.9794
721.3	13.86	5.903	A	0.9794
719.9	13.89	1.537	A	0.9794
712.3	14.04	0.7777	A	0.9794
710.7	14.07	1.95	A	0.9794
709.6	14.09	0.5885	A	0.9794
703.5	14.21	1.935	A	0.9794
687.3	14.55	1.145	A	0.9794
682.7	14.65	15.87	A	0.9794
679.6	14.71	31.04	A	0.9794
679	14.73	45.69	A	0.9794
666.9	15	16.54	A	0.9794
659	15.18	2.187	A	0.9794
655.2	15.26	0.1348	A	0.9794
632.8	15.8	0.1975	A	0.9794
630.3	15.87	67.38	A	0.9794
629.3	15.89	0.6081	A	0.9794
624	16.03	5.634	A	0.9794
619	16.15	27.68	A	0.9794
615.2	16.25	6.809	A	0.9794
613.3	16.31	0.2111	A	0.9794
610.2	16.39	2.679	A	0.9794
608	16.45	0.9883	A	0.9794
606.7	16.48	1.245	A	0.9794
598.4	16.71	0.7098	A	0.9794
579.3	17.26	0.8515	A	0.9794
573	17.45	3.501	A	0.9794
567.8	17.61	1.053	A	0.9794
560.7	17.83	2.754	A	0.9794
554	18.05	0.0197	A	0.9794
550.8	18.15	0.1999	A	0.9794
540.4	18.51	0.394	A	0.9794
534.2	18.72	0.573	A	0.9794
532.9	18.77	1.449	A	0.9794
524.6	19.06	3.886	A	0.9794
518.7	19.28	0.5	A	0.9794
517.8	19.31	6.294	A	0.9794
505.3	19.79	0.3822	A	0.9794
494.8	20.21	0.6998	A	0.9794
482.4	20.73	0.5017	A	0.9794
476.9	20.97	0.1841	A	0.9794
472.7	21.16	3.762	A	0.9794
466.7	21.43	0.0222	A	0.9794
453.7	22.04	0.1338	A	0.9794
447.4	22.35	0.0368	A	0.9794
441.5	22.65	1.964	A	0.9794
436.7	22.9	0.5518	A	0.9794
433	23.09	2.456	A	0.9794
429.8	23.27	0.3339	A	0.9794
424.1	23.58	8.294	A	0.9794
410	24.39	1.251	A	0.9794
397.5	25.15	0.2161	A	0.9794
381.1	26.24	8.756	A	0.9794
368.6	27.13	0.2219	A	0.9794
356.8	28.02	0.8398	A	0.9794
341.7	29.27	0.1527	A	0.9794
339.9	29.42	5.147	A	0.9794
319.3	31.32	0.4101	A	0.9794
315	31.75	0.6341	A	0.9794
314.3	31.82	1.639	A	0.9794
312.7	31.98	0.2109	A	0.9794
307.7	32.5	4.319	A	0.9794
288.5	34.67	0.2077	A	0.9794
287.1	34.83	1.707	A	0.9794
282.9	35.35	0.2711	A	0.9794
273.6	36.55	0.0599	A	0.9794
251.5	39.76	0.3397	A	0.9794
245.5	40.74	38.74	A	0.9794
228.8	43.71	21.18	A	0.9794
223.7	44.71	0.1173	A	0.9794
177.6	56.32	0.1849	A	0.9794
169.8	58.91	0.6289	A	0.9794
149.7	66.78	0.1255	A	0.9794
145.3	68.82	0.1162	A	0.9794
139	71.95	1.494	A	0.9794
124.8	80.14	3.035	A	0.9794
123.6	80.88	0.1488	A	0.9794
119.8	83.51	0.2239	A	0.9794
115.5	86.61	0.9919	A	0.9794
74.29	134.6	0.6164	A	0.9794
73.75	135.6	0.4453	A	0.9794
69.72	143.4	0.0599	A	0.9794
66.44	150.5	0.3218	A	0.9794
42.94	232.9	0.0167	A	0.9794
32.47	307.9	0.1537	A	0.9794
24.7	404.8	0.1137	A	0.9794
19.39	515.7	0.0392	A	0.9794
8.689	1151	0.0211	A	0.9794
8.315	1203	0.0046	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