NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3129	3.196	5.729	A	0.9597
3122	3.203	27.89	A	0.9597
3110	3.215	1.609	A	0.9597
3101	3.225	135.2	A	0.9597
3098	3.228	83.1	A	0.9597
3097	3.229	43.79	A	0.9597
3096	3.23	153.7	A	0.9597
3094	3.232	1.6	A	0.9597
3091	3.235	4.404	A	0.9597
3088	3.238	9.092	A	0.9597
3084	3.243	6.49	A	0.9597
3081	3.246	12.34	A	0.9597
3079	3.248	1.819	A	0.9597
3077	3.25	9.212	A	0.9597
3076	3.251	9.725	A	0.9597
3075	3.252	2.729	A	0.9597
3065	3.262	0.1888	A	0.9597
3063	3.264	55.47	A	0.9597
3060	3.268	54.1	A	0.9597
3056	3.272	95.5	A	0.9597
3047	3.282	11.69	A	0.9597
3044	3.285	25.98	A	0.9597
3044	3.285	51.01	A	0.9597
3040	3.289	49.83	A	0.9597
3039	3.291	25.79	A	0.9597
3034	3.296	116.9	A	0.9597
1612	6.205	10.01	A	0.9691
1605	6.232	34.88	A	0.9691
1602	6.24	7.595	A	0.9691
1594	6.272	1.977	A	0.9691
1588	6.297	262.7	A	0.9691
1582	6.322	408.5	A	0.9691
1580	6.328	15.53	A	0.9691
1573	6.359	25.98	A	0.9691
1571	6.366	85.88	A	0.9691
1567	6.384	37.32	A	0.9691
1559	6.413	966.7	A	0.9691
1555	6.431	406.1	A	0.9691
1547	6.462	676.9	A	0.9691
1536	6.509	271	A	0.9691
1526	6.555	182.4	A	0.9691
1518	6.586	308.5	A	0.9691
1512	6.613	46.48	A	0.9691
1495	6.687	173.9	A	0.9691
1494	6.694	9.829	A	0.9691
1490	6.712	17.71	A	0.9691
1481	6.754	122.8	A	0.9691
1476	6.776	50.39	A	0.9691
1469	6.806	270.3	A	0.9691
1463	6.836	333.2	A	0.9691
1456	6.868	2.603	A	0.9691
1448	6.908	24.84	A	0.9691
1446	6.916	3.465	A	0.9691
1436	6.963	62.53	A	0.9691
1429	6.997	1335	A	0.9691
1416	7.061	222.2	A	0.9691
1414	7.074	330.3	A	0.9691
1406	7.111	95.06	A	0.9691
1390	7.196	44.42	A	0.9691
1381	7.243	2.226	A	0.9691
1368	7.307	76.14	A	0.9691
1364	7.33	147.6	A	0.9691
1355	7.381	95.67	A	0.9691
1343	7.447	87.84	A	0.9691
1339	7.47	158.7	A	0.9691
1335	7.493	9.593	A	0.9691
1334	7.496	449.2	A	0.9691
1331	7.513	271.9	A	0.9691
1325	7.547	27.03	A	0.9691
1319	7.584	7.504	A	0.9691
1316	7.597	209.5	A	0.9691
1308	7.644	42.54	A	0.9691
1305	7.665	8.818	A	0.9691
1304	7.67	29.57	A	0.9691
1300	7.695	1196	A	0.9691
1289	7.756	173.6	A	0.9691
1286	7.777	84.29	A	0.9691
1278	7.825	159.2	A	0.9691
1272	7.859	98.74	A	0.9691
1253	7.983	83.54	A	0.9691
1250	8.001	168.3	A	0.9691
1244	8.04	81.14	A	0.9691
1242	8.049	213.7	A	0.9691
1234	8.107	33.21	A	0.9691
1228	8.144	457.4	A	0.9691
1224	8.171	412.1	A	0.9691
1215	8.229	1258	A	0.9691
1210	8.266	10.08	A	0.9691
1199	8.34	158.9	A	0.9691
1183	8.45	72.03	A	0.9691
1175	8.514	656.2	A	0.9691
1169	8.556	59.65	A	0.9691
1163	8.595	174.2	A	0.9691
1161	8.615	13.45	A	0.9691
1154	8.663	35.16	A	0.9691
1140	8.77	1863	A	0.9691
1130	8.85	2084	A	0.9691
1125	8.889	1170	A	0.9691
1120	8.93	24.36	A	0.9691
1109	9.019	1505	A	0.9691
1101	9.08	14.56	A	0.9691
1101	9.084	120.8	A	0.9691
1099	9.102	700.1	A	0.9691
1081	9.253	22.73	A	0.9794
1079	9.264	595.9	A	0.9691
1070	9.344	93.51	A	0.9794
1068	9.366	45.5	A	0.9794
1059	9.443	109.9	A	0.9794
1057	9.456	381.3	A	0.9794
1044	9.577	38.88	A	0.9794
1024	9.766	153.4	A	0.9794
996.9	10.03	5.058	A	0.9794
995.4	10.05	251.6	A	0.9794
993	10.07	141.1	A	0.9794
988.4	10.12	75.53	A	0.9794
942.7	10.61	0.0823	A	0.9794
934.4	10.7	0.1013	A	0.9794
930.1	10.75	0.0101	A	0.9794
917.6	10.9	375.4	A	0.9794
915.5	10.92	5.876	A	0.9794
912.4	10.96	8.835	A	0.9794
909.4	11	2.004	A	0.9794
901.4	11.09	1.936	A	0.9794
893.1	11.2	1.629	A	0.9794
891.8	11.21	29.4	A	0.9794
888.1	11.26	0.1722	A	0.9794
872.8	11.46	94.31	A	0.9794
867.3	11.53	2.172	A	0.9794
853.8	11.71	2.692	A	0.9794
850.5	11.76	75.99	A	0.9794
845.1	11.83	4.943	A	0.9794
841.5	11.88	13.34	A	0.9794
837.7	11.94	1.771	A	0.9794
831.8	12.02	1.391	A	0.9794
824.6	12.13	7.296	A	0.9794
810.9	12.33	7.06	A	0.9794
806.9	12.39	24.12	A	0.9794
799	12.51	11.55	A	0.9794
791.4	12.64	23.73	A	0.9794
787.3	12.7	1.741	A	0.9794
785.6	12.73	22.38	A	0.9794
781	12.8	6.023	A	0.9794
778.7	12.84	3.969	A	0.9794
769.4	13	10.16	A	0.9794
768.9	13.01	24.84	A	0.9794
761.9	13.13	0.4659	A	0.9794
758.2	13.19	49.99	A	0.9794
750.5	13.32	19.51	A	0.9794
745	13.42	29.39	A	0.9794
744	13.44	79.42	A	0.9794
734.2	13.62	30.09	A	0.9794
730.9	13.68	6.601	A	0.9794
725	13.79	12.51	A	0.9794
722.3	13.84	3.094	A	0.9794
719.8	13.89	15.27	A	0.9794
719.4	13.9	5.444	A	0.9794
717.5	13.94	21.82	A	0.9794
709	14.11	18.98	A	0.9794
705.8	14.17	0.2242	A	0.9794
704.1	14.2	8.816	A	0.9794
701.4	14.26	9.433	A	0.9794
682.1	14.66	21.8	A	0.9794
669.5	14.94	2.479	A	0.9794
663	15.08	7.346	A	0.9794
655.6	15.25	6.243	A	0.9794
653.5	15.3	3.186	A	0.9794
645.3	15.5	2.309	A	0.9794
631.6	15.83	2.89	A	0.9794
627.7	15.93	5.318	A	0.9794
619.4	16.15	9.402	A	0.9794
617.2	16.2	12.6	A	0.9794
610	16.39	36.53	A	0.9794
605.2	16.52	3.105	A	0.9794
602.6	16.6	2.801	A	0.9794
593.5	16.85	5.755	A	0.9794
588.6	16.99	5.584	A	0.9794
572.5	17.47	0.7925	A	0.9794
569.8	17.55	0.474	A	0.9794
557.9	17.92	5.274	A	0.9794
556.6	17.97	0.3177	A	0.9794
547.6	18.26	3.951	A	0.9794
540.6	18.5	3.031	A	0.9794
534.7	18.7	1.734	A	0.9794
521.6	19.17	0.1983	A	0.9794
515.8	19.39	0.6836	A	0.9794
512	19.53	12.11	A	0.9794
502.4	19.91	3.611	A	0.9794
498.2	20.07	0.1352	A	0.9794
483.2	20.69	1.083	A	0.9794
473.7	21.11	7.184	A	0.9794
466.4	21.44	1.327	A	0.9794
449.7	22.24	4.645	A	0.9794
445.4	22.45	68.32	A	0.9794
439.7	22.74	4.333	A	0.9794
433.1	23.09	4.88	A	0.9794
432.5	23.12	1.629	A	0.9794
419.5	23.84	56.28	A	0.9794
415.2	24.09	8.764	A	0.9794
401.8	24.89	14.13	A	0.9794
398.9	25.07	27.21	A	0.9794
384.8	25.99	0.847	A	0.9794
377	26.53	8.08	A	0.9794
372.7	26.83	0.1245	A	0.9794
330.1	30.29	0.8846	A	0.9794
321.8	31.07	2.221	A	0.9794
318.1	31.44	0.2313	A	0.9794
311.8	32.07	20.15	A	0.9794
299.1	33.44	0.844	A	0.9794
285.2	35.06	1.693	A	0.9794
276.8	36.12	0.3475	A	0.9794
274.9	36.38	0.2324	A	0.9794
272.1	36.75	3.842	A	0.9794
250.5	39.92	13.98	A	0.9794
231	43.29	1.351	A	0.9794
202.7	49.32	7.176	A	0.9794
195.9	51.04	0.3826	A	0.9794
185.7	53.86	0.7244	A	0.9794
161.9	61.76	0.2298	A	0.9794
148.3	67.44	0.2666	A	0.9794
135.8	73.63	0.4144	A	0.9794
132.7	75.36	0.0304	A	0.9794
131	76.32	0.7793	A	0.9794
121.9	82.04	0.6407	A	0.9794
110.3	90.67	0.0816	A	0.9794
87.51	114.3	0.0336	A	0.9794
72.04	138.8	0.2956	A	0.9794
70.71	141.4	0.0974	A	0.9794
57.04	175.3	0.3176	A	0.9794
54.17	184.6	0.0532	A	0.9794
40.21	248.7	0.0195	A	0.9794
29.72	336.5	0.0433	A	0.9794
18.08	553	0.0376	A	0.9794
11.68	856.2	0.0106	A	0.9794
8.716	1147	0.0341	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