NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3112	3.213	59.5	A	0.9595
3112	3.214	198.9	A	0.9595
3108	3.217	229.4	A	0.9595
3108	3.218	45.35	A	0.9595
3106	3.219	0.077	A	0.9595
3105	3.221	11.35	A	0.9595
3104	3.222	21.88	A	0.9595
3100	3.226	13.99	A	0.9595
3098	3.228	13.41	A	0.9595
3090	3.237	1.032	A	0.9595
3089	3.238	2.972	A	0.9595
3086	3.24	0.4709	A	0.9595
3085	3.241	7.294	A	0.9595
3082	3.244	0.6204	A	0.9595
3077	3.25	1.455	A	0.9595
3074	3.253	1.086	A	0.9595
3072	3.255	2.069	A	0.9595
3069	3.258	0.4085	A	0.9595
3060	3.268	91.42	A	0.9595
3049	3.28	65.43	A	0.9595
3044	3.285	76.99	A	0.9595
3043	3.286	77.97	A	0.9595
3043	3.287	13.08	A	0.9595
3041	3.289	98.94	A	0.9595
1590	6.29	43.27	A	0.9523
1585	6.308	9.091	A	0.9523
1582	6.323	23.7	A	0.9523
1573	6.356	33.07	A	0.9523
1570	6.369	104.6	A	0.9523
1566	6.384	6.815	A	0.9523
1565	6.391	231.9	A	0.9523
1561	6.407	40.59	A	0.9523
1557	6.425	49.45	A	0.9523
1555	6.432	113.3	A	0.9523
1552	6.445	158.1	A	0.9523
1542	6.486	392.6	A	0.9523
1534	6.518	810.2	A	0.9523
1532	6.528	18.66	A	0.9523
1524	6.562	20.33	A	0.9523
1522	6.568	46.62	A	0.9523
1520	6.58	41.2	A	0.9523
1517	6.59	18.8	A	0.9523
1511	6.62	32.78	A	0.9523
1501	6.662	40.78	A	0.9523
1488	6.723	10.43	A	0.9523
1486	6.729	133.3	A	0.9523
1482	6.747	6.519	A	0.9523
1480	6.758	5.29	A	0.9523
1468	6.811	5.684	A	0.9523
1464	6.832	76.06	A	0.9523
1457	6.865	25.77	A	0.9523
1449	6.9	40.81	A	0.9523
1445	6.922	35.47	A	0.9523
1438	6.953	8.938	A	0.9523
1431	6.989	2.945	A	0.9523
1428	7.002	3.023	A	0.9523
1419	7.047	2.175	A	0.9523
1412	7.084	0.6582	A	0.9523
1407	7.108	8.269	A	0.9523
1398	7.155	6.385	A	0.9523
1392	7.186	37.72	A	0.9523
1386	7.214	1.634	A	0.9523
1383	7.23	16.71	A	0.9523
1375	7.272	2.505	A	0.9523
1369	7.306	18.12	A	0.9523
1366	7.319	6.255	A	0.9523
1359	7.359	3.86	A	0.9523
1355	7.378	10.66	A	0.9523
1351	7.403	16.51	A	0.9523
1344	7.443	17.82	A	0.9523
1342	7.452	15.36	A	0.9523
1332	7.507	9.154	A	0.9523
1329	7.523	119.9	A	0.9523
1328	7.528	2.837	A	0.9523
1324	7.552	81.13	A	0.9523
1322	7.563	5.503	A	0.9523
1320	7.577	45	A	0.9523
1314	7.613	32.2	A	0.9523
1311	7.625	5.118	A	0.9523
1310	7.634	6.144	A	0.9523
1306	7.659	93.25	A	0.9523
1303	7.676	3.95	A	0.9523
1293	7.737	115.9	A	0.9523
1290	7.754	131.2	A	0.9523
1288	7.766	419.9	A	0.9523
1281	7.803	4.705	A	0.9523
1272	7.86	126.3	A	0.9523
1269	7.88	339.4	A	0.9523
1261	7.929	246.1	A	0.9523
1254	7.974	111.9	A	0.9523
1246	8.023	443.7	A	0.9523
1243	8.045	10.28	A	0.9523
1239	8.07	35.91	A	0.9523
1231	8.123	269.1	A	0.9523
1229	8.133	124.6	A	0.9523
1228	8.143	87.91	A	0.9523
1220	8.196	16.08	A	0.9523
1216	8.221	42.51	A	0.9523
1215	8.231	280.3	A	0.9523
1210	8.264	224.3	A	0.9523
1207	8.282	9.338	A	0.9523
1195	8.368	4.224	A	0.9523
1193	8.379	6.438	A	0.9523
1178	8.488	6.528	A	0.9523
1174	8.52	3.349	A	0.9523
1165	8.584	7.676	A	0.9523
1164	8.589	14.69	A	0.9523
1153	8.674	3.18	A	0.9523
1135	8.813	14.47	A	0.9523
1132	8.831	10.13	A	0.9523
1118	8.942	21.09	A	0.9523
1112	8.991	8.402	A	0.9523
1107	9.035	7.656	A	0.9523
1092	9.155	3.833	A	0.9523
1091	9.165	24.84	A	0.9523
1088	9.193	2.326	A	0.9523
1079	9.272	20.65	A	0.9523
1073	9.319	39.03	A	0.9523
1063	9.404	30.05	A	0.9523
1058	9.452	0.0477	A	0.9563
1046	9.562	14.04	A	0.9563
1036	9.65	51.86	A	0.9563
1005	9.947	0.7538	A	0.9563
991	10.09	9.566	A	0.9563
987	10.13	6.297	A	0.9563
969.2	10.32	11.52	A	0.9563
963.8	10.38	0.0038	A	0.9563
950.8	10.52	0.9657	A	0.9563
948.2	10.55	0.1574	A	0.9563
947.1	10.56	1.216	A	0.9563
945.3	10.58	0.4497	A	0.9563
940.7	10.63	0.101	A	0.9563
934.5	10.7	0.162	A	0.9563
932.7	10.72	2.568	A	0.9563
926.1	10.8	0.4169	A	0.9563
916.9	10.91	0.1393	A	0.9563
914.8	10.93	0.1762	A	0.9563
907.4	11.02	0.5477	A	0.9563
891	11.22	9.144	A	0.9563
877.3	11.4	0.1882	A	0.9563
876.3	11.41	12.94	A	0.9563
869	11.51	7.31	A	0.9563
858	11.66	31.31	A	0.9563
852.9	11.73	0.2423	A	0.9563
845.9	11.82	0.3424	A	0.9563
845.1	11.83	0.3345	A	0.9563
839.4	11.91	14.64	A	0.9563
835.7	11.97	0.0218	A	0.9563
829.2	12.06	0.0341	A	0.9563
822.5	12.16	3.066	A	0.9563
818.7	12.21	6.888	A	0.9563
812.8	12.3	0.0192	A	0.9563
806.8	12.39	13.54	A	0.9563
803.1	12.45	0.0951	A	0.9563
800.7	12.49	0.1245	A	0.9563
797.8	12.53	0.9474	A	0.9563
790.1	12.66	0.9946	A	0.9563
788.6	12.68	11.95	A	0.9563
785.7	12.73	18.08	A	0.9563
775.4	12.9	76.24	A	0.9563
771.2	12.97	1.488	A	0.9563
769.5	13	4.228	A	0.9563
764.2	13.09	70.67	A	0.9563
755.2	13.24	97.56	A	0.9563
753.9	13.26	3.068	A	0.9563
747	13.39	26.58	A	0.9563
746.7	13.39	0.3048	A	0.9563
739.9	13.52	0.9667	A	0.9563
733.9	13.63	3.986	A	0.9563
730.5	13.69	1.877	A	0.9563
729.6	13.71	9.507	A	0.9563
728.2	13.73	2.276	A	0.9563
725.6	13.78	10.78	A	0.9563
715.5	13.98	0.3449	A	0.9563
713.9	14.01	1.014	A	0.9563
706	14.16	8.174	A	0.9563
703.2	14.22	0.2486	A	0.9563
694.8	14.39	0.6257	A	0.9563
688	14.53	1.213	A	0.9563
674.4	14.83	0.1278	A	0.9563
672.3	14.87	11.02	A	0.9563
665.1	15.03	0.4281	A	0.9563
659.6	15.16	2.833	A	0.9563
649.7	15.39	18.62	A	0.9563
644.9	15.51	0.5521	A	0.9563
638.5	15.66	0.2324	A	0.9563
633.4	15.79	4.67	A	0.9563
632.4	15.81	0.0951	A	0.9563
628.4	15.91	2.377	A	0.9563
620.3	16.12	10.42	A	0.9563
616.3	16.23	2.286	A	0.9563
609.4	16.41	0.9389	A	0.9563
608.5	16.43	2.563	A	0.9563
602	16.61	0.1105	A	0.9563
595.2	16.8	0.012	A	0.9563
591.7	16.9	1.297	A	0.9563
585.7	17.07	0.1766	A	0.9563
578	17.3	0.1159	A	0.9563
575	17.39	0.2781	A	0.9563
566.2	17.66	12.01	A	0.9563
564.6	17.71	2.11	A	0.9563
564	17.73	1.081	A	0.9563
553.6	18.06	4.185	A	0.9563
551.9	18.12	0.1744	A	0.9563
542	18.45	0.5719	A	0.9563
538.5	18.57	1.576	A	0.9563
534.9	18.7	0.0627	A	0.9563
532.9	18.77	0.059	A	0.9563
531.5	18.82	0.1015	A	0.9563
509.7	19.62	0.7757	A	0.9563
506.6	19.74	1.339	A	0.9563
493.9	20.25	1.186	A	0.9563
491.4	20.35	0.0268	A	0.9563
485.4	20.6	5.412	A	0.9563
479.6	20.85	0.2694	A	0.9563
475.8	21.02	0.0284	A	0.9563
470.4	21.26	1.228	A	0.9563
466.2	21.45	0.6719	A	0.9563
453.7	22.04	2.793	A	0.9563
447	22.37	5.88	A	0.9563
430.5	23.23	2.341	A	0.9563
413.5	24.18	0.7957	A	0.9563
408.4	24.48	0.1388	A	0.9563
389.7	25.66	3.28	A	0.9563
386.9	25.85	0.2204	A	0.9563
384.6	26	0.171	A	0.9563
370.1	27.02	0.184	A	0.9563
356.8	28.03	0.0403	A	0.9563
353	28.32	1.079	A	0.9563
347.8	28.75	1.482	A	0.9563
333.2	30.02	0.5171	A	0.9563
332	30.12	2.208	A	0.9563
324.4	30.82	0.0878	A	0.9563
320.5	31.2	2.514	A	0.9563
300.1	33.32	0.3681	A	0.9563
298.5	33.5	5.886	A	0.9563
293.7	34.04	16.12	A	0.9563
293	34.13	0.04	A	0.9563
276.4	36.18	6.184	A	0.9563
272.4	36.71	0.9261	A	0.9563
266.4	37.54	0.9361	A	0.9563
265.6	37.65	0.6756	A	0.9563
243	41.16	0.4415	A	0.9563
228.6	43.75	0.2253	A	0.9563
208.3	48	2.439	A	0.9563
197.9	50.53	0.0111	A	0.9563
195.4	51.17	0.0235	A	0.9563
193	51.8	0.2849	A	0.9563
160.8	62.2	0.1804	A	0.9563
135	74.05	0.4462	A	0.9563
132.7	75.35	0.363	A	0.9563
125.8	79.47	0.002	A	0.9563
116.8	85.62	0.0259	A	0.9563
110.8	90.21	0.0055	A	0.9563
107.2	93.31	0.2556	A	0.9563
96.06	104.1	0.0085	A	0.9563
76.57	130.6	0.0197	A	0.9563
66.42	150.6	0.829	A	0.9563
34.71	288.1	0.0008	A	0.9563
27.5	363.6	0.0143	A	0.9563
24.49	408.4	0.0015	A	0.9563
17.24	580.1	0.0045	A	0.9563
8.825	1133	0.0057	A	0.9563
5.484	1823	0.0073	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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