NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3161	3.163	4.407	A	0.9597
3142	3.183	13.61	A	0.9597
3138	3.187	5.794	A	0.9597
3137	3.187	10.73	A	0.9597
3132	3.193	1.27	A	0.9597
3127	3.198	20.09	A	0.9597
3126	3.199	10.7	A	0.9597
3126	3.199	3.817	A	0.9597
3122	3.203	0.2307	A	0.9597
3117	3.208	0.8515	A	0.9597
3113	3.213	2.676	A	0.9597
3112	3.214	1.031	A	0.9597
3109	3.217	3.92	A	0.9597
3108	3.217	2.194	A	0.9597
3107	3.219	7.021	A	0.9597
3106	3.219	1.264	A	0.9597
3100	3.226	7.248	A	0.9597
3097	3.229	2.457	A	0.9597
3094	3.232	3.088	A	0.9597
3093	3.233	1.503	A	0.9597
3091	3.236	3.272	A	0.9597
3087	3.239	0.9789	A	0.9597
3086	3.241	0.0675	A	0.9597
3081	3.246	0.2582	A	0.9597
1610	6.211	14.61	A	0.9691
1608	6.219	57.68	A	0.9691
1603	6.238	480.3	A	0.9691
1603	6.24	15.71	A	0.9691
1598	6.258	267	A	0.9691
1592	6.281	1317	A	0.9691
1588	6.297	523.5	A	0.9691
1582	6.32	43.01	A	0.9691
1572	6.361	23.07	A	0.9691
1563	6.397	273.4	A	0.9691
1559	6.416	318.7	A	0.9691
1553	6.44	70.48	A	0.9691
1533	6.521	0.4018	A	0.9691
1531	6.532	16.26	A	0.9691
1528	6.545	42.73	A	0.9691
1523	6.567	6.184	A	0.9691
1515	6.6	51.61	A	0.9691
1509	6.627	5.073	A	0.9691
1501	6.661	38.28	A	0.9691
1493	6.697	188.1	A	0.9691
1486	6.731	47.77	A	0.9691
1481	6.754	45.17	A	0.9691
1474	6.784	30.35	A	0.9691
1471	6.799	62.9	A	0.9691
1467	6.817	52.87	A	0.9691
1460	6.85	6.607	A	0.9691
1457	6.863	76.26	A	0.9691
1442	6.936	88.55	A	0.9691
1434	6.973	1.304	A	0.9691
1429	6.996	37.75	A	0.9691
1419	7.048	139.8	A	0.9691
1408	7.102	2.507	A	0.9691
1400	7.145	1.068	A	0.9691
1394	7.174	101	A	0.9691
1381	7.242	192.1	A	0.9691
1378	7.258	10.41	A	0.9691
1372	7.288	97.33	A	0.9691
1370	7.301	16.88	A	0.9691
1364	7.33	441.4	A	0.9691
1361	7.348	87.87	A	0.9691
1354	7.386	13.94	A	0.9691
1350	7.407	16.65	A	0.9691
1345	7.434	8.187	A	0.9691
1343	7.448	179.1	A	0.9691
1337	7.477	1.457	A	0.9691
1332	7.505	14.95	A	0.9691
1328	7.53	0.3257	A	0.9691
1316	7.596	437.2	A	0.9691
1310	7.636	225.4	A	0.9691
1305	7.662	909.6	A	0.9691
1299	7.697	314.3	A	0.9691
1289	7.756	102.4	A	0.9691
1280	7.815	14.29	A	0.9691
1270	7.874	137.4	A	0.9691
1266	7.899	18.28	A	0.9691
1262	7.925	122.3	A	0.9691
1256	7.96	29.52	A	0.9691
1252	7.987	176.5	A	0.9691
1249	8.005	269.2	A	0.9691
1243	8.044	422.1	A	0.9691
1240	8.066	521.2	A	0.9691
1226	8.154	19.89	A	0.9691
1217	8.214	7.71	A	0.9691
1204	8.304	147.9	A	0.9691
1200	8.333	2.439	A	0.9691
1186	8.429	20.09	A	0.9691
1180	8.474	19.18	A	0.9691
1177	8.496	37.27	A	0.9691
1169	8.557	17.42	A	0.9691
1162	8.605	36.61	A	0.9691
1146	8.727	74.01	A	0.9691
1129	8.857	0.0522	A	0.9691
1113	8.981	42.28	A	0.9691
1112	8.989	118.5	A	0.9691
1105	9.053	3.024	A	0.9691
1104	9.057	18.55	A	0.9691
1087	9.197	10.56	A	0.9794
1080	9.259	5.793	A	0.9691
1076	9.292	34.12	A	0.9794
1072	9.331	4.253	A	0.9794
1064	9.399	2.03	A	0.9794
1055	9.482	4.92	A	0.9794
1036	9.651	11.66	A	0.9794
1029	9.72	0.5841	A	0.9794
996.4	10.04	0.1076	A	0.9794
995.6	10.04	18.17	A	0.9794
992.1	10.08	2.054	A	0.9794
988.7	10.11	0.2044	A	0.9794
985.2	10.15	9.733	A	0.9794
984	10.16	0.1761	A	0.9794
980.7	10.2	0.0307	A	0.9794
979	10.21	0.1845	A	0.9794
960.4	10.41	0.1767	A	0.9794
948.4	10.54	0.2069	A	0.9794
946.5	10.57	0.0039	A	0.9794
937.3	10.67	0.2845	A	0.9794
935.3	10.69	0.8508	A	0.9794
932.2	10.73	0.0023	A	0.9794
913.8	10.94	0.1521	A	0.9794
911.4	10.97	0.0807	A	0.9794
900.7	11.1	3.414	A	0.9794
894.7	11.18	0.2298	A	0.9794
883.6	11.32	15.43	A	0.9794
859.9	11.63	0.9307	A	0.9794
858.3	11.65	0.1409	A	0.9794
848.4	11.79	12.51	A	0.9794
835	11.98	30.59	A	0.9794
832.8	12.01	19.84	A	0.9794
820.7	12.18	59.44	A	0.9794
810.8	12.33	25.47	A	0.9794
810.1	12.34	0.3617	A	0.9794
805.7	12.41	5.51	A	0.9794
804.6	12.43	0.0881	A	0.9794
800.2	12.5	3.362	A	0.9794
795.8	12.57	37.22	A	0.9794
790	12.66	63.23	A	0.9794
772.3	12.95	32.92	A	0.9794
763.4	13.1	74.53	A	0.9794
758.9	13.18	49.98	A	0.9794
747.3	13.38	73.44	A	0.9794
744.8	13.43	9.187	A	0.9794
741.1	13.49	7.914	A	0.9794
732.4	13.65	10.17	A	0.9794
727.4	13.75	0.0682	A	0.9794
716.6	13.96	0.3322	A	0.9794
714.2	14	3.162	A	0.9794
713.4	14.02	1.431	A	0.9794
707.8	14.13	3.122	A	0.9794
705.8	14.17	5.885	A	0.9794
698.2	14.32	0.6412	A	0.9794
692.7	14.44	0.0316	A	0.9794
673.3	14.85	10.68	A	0.9794
672.1	14.88	45.08	A	0.9794
667.9	14.97	0.2293	A	0.9794
663.2	15.08	1.257	A	0.9794
661.9	15.11	18.66	A	0.9794
648.3	15.42	0.2242	A	0.9794
633.8	15.78	17.3	A	0.9794
629.8	15.88	1.452	A	0.9794
620.3	16.12	7.974	A	0.9794
619.4	16.15	1.687	A	0.9794
615	16.26	1.213	A	0.9794
611.7	16.35	0.5319	A	0.9794
608.9	16.42	15.56	A	0.9794
605.4	16.52	0.8131	A	0.9794
587.9	17.01	1.858	A	0.9794
584.6	17.11	2.023	A	0.9794
578.3	17.29	0.0357	A	0.9794
564.3	17.72	2.031	A	0.9794
557.4	17.94	4.644	A	0.9794
555.7	18	0.1474	A	0.9794
540	18.52	7.925	A	0.9794
533.7	18.74	1.005	A	0.9794
531.4	18.82	3.225	A	0.9794
523.4	19.1	2.485	A	0.9794
521	19.19	0.8049	A	0.9794
513.5	19.47	0.3585	A	0.9794
504.8	19.81	1.554	A	0.9794
492.4	20.31	1.152	A	0.9794
472	21.19	0.1344	A	0.9794
469.9	21.28	0.2215	A	0.9794
465.7	21.47	0.4349	A	0.9794
460.9	21.7	0.3365	A	0.9794
447.1	22.36	0.171	A	0.9794
441	22.68	3.7	A	0.9794
433.7	23.06	2.072	A	0.9794
433.6	23.06	1.723	A	0.9794
426.8	23.43	1.089	A	0.9794
420.7	23.77	5.871	A	0.9794
404.5	24.72	10.98	A	0.9794
389.5	25.67	0.4129	A	0.9794
379.2	26.37	1.683	A	0.9794
340.8	29.34	14.28	A	0.9794
339	29.5	0.064	A	0.9794
332.5	30.07	0.7173	A	0.9794
328.2	30.47	23.15	A	0.9794
322	31.06	0.4624	A	0.9794
312.2	32.03	0.223	A	0.9794
303.2	32.98	9.804	A	0.9794
297.5	33.61	5.484	A	0.9794
293.3	34.1	0.5238	A	0.9794
280	35.72	0.1425	A	0.9794
274.5	36.42	0.5906	A	0.9794
258.6	38.67	0.06	A	0.9794
246	40.65	0.91	A	0.9794
239.6	41.74	0.3384	A	0.9794
200.7	49.82	0.1677	A	0.9794
195.9	51.05	0.1716	A	0.9794
167.2	59.83	0.4567	A	0.9794
155.9	64.15	0.7344	A	0.9794
141.1	70.89	1.521	A	0.9794
127.9	78.21	0.7174	A	0.9794
124.3	80.43	2.071	A	0.9794
118.6	84.3	2.084	A	0.9794
110.4	90.59	1.231	A	0.9794
87.43	114.4	1.109	A	0.9794
81.68	122.4	1.544	A	0.9794
67.48	148.2	0.0668	A	0.9794
56.66	176.5	0.2719	A	0.9794
44.27	225.9	0.0162	A	0.9794
28.21	354.5	0.1516	A	0.9794
23.89	418.6	0.2331	A	0.9794
12.57	795.5	0.1121	A	0.9794
9.913	1009	0.0201	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