NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3147	3.177	11.56	A	0.9597
3141	3.184	14.14	A	0.9597
3128	3.197	7.059	A	0.9597
3114	3.212	62.55	A	0.9597
3113	3.213	52.55	A	0.9597
3110	3.215	33.66	A	0.9597
3109	3.216	41.57	A	0.9597
3106	3.22	2.439	A	0.9597
3098	3.228	5.053	A	0.9597
3094	3.232	8.315	A	0.9597
3094	3.232	11.26	A	0.9597
3093	3.233	13.38	A	0.9597
3092	3.234	6.583	A	0.9597
3091	3.235	5.544	A	0.9597
3089	3.237	1.385	A	0.9597
3089	3.237	6.485	A	0.9597
3083	3.244	0.8831	A	0.9597
3073	3.254	44.23	A	0.9597
3073	3.254	8.151	A	0.9597
3073	3.254	58.93	A	0.9597
3064	3.264	35.9	A	0.9597
3063	3.265	24.08	A	0.9597
3063	3.265	6.997	A	0.9597
3059	3.269	1.258	A	0.9597
3059	3.269	0.1376	A	0.9597
3059	3.269	0.8185	A	0.9597
1615	6.19	0.1443	A	0.9691
1615	6.192	0.4011	A	0.9691
1615	6.194	0.5394	A	0.9691
1606	6.227	5.746	A	0.9691
1605	6.231	5.403	A	0.9691
1602	6.243	1.967	A	0.9691
1601	6.247	33.75	A	0.9691
1599	6.253	14	A	0.9691
1596	6.266	1.208	A	0.9691
1593	6.277	0.8558	A	0.9691
1592	6.283	1.427	A	0.9691
1585	6.311	0.7881	A	0.9691
1584	6.314	3.161	A	0.9691
1580	6.329	0.6041	A	0.9691
1579	6.332	0.1996	A	0.9691
1561	6.406	0.8455	A	0.9691
1546	6.469	0.8301	A	0.9691
1542	6.487	9.502	A	0.9691
1529	6.541	5.052	A	0.9691
1520	6.581	10.98	A	0.9691
1505	6.643	0.3864	A	0.9691
1498	6.674	3.402	A	0.9691
1492	6.704	9.183	A	0.9691
1486	6.727	0.6701	A	0.9691
1481	6.754	10.06	A	0.9691
1477	6.77	0.7566	A	0.9691
1466	6.821	23.04	A	0.9691
1465	6.826	0.1859	A	0.9691
1459	6.855	11.87	A	0.9691
1455	6.872	20.18	A	0.9691
1449	6.9	6.277	A	0.9691
1432	6.983	18.27	A	0.9691
1426	7.012	1.211	A	0.9691
1418	7.05	6.292	A	0.9691
1414	7.072	4.522	A	0.9691
1407	7.107	8.466	A	0.9691
1388	7.203	0.7041	A	0.9691
1383	7.231	11.13	A	0.9691
1378	7.257	0.8557	A	0.9691
1367	7.316	43.14	A	0.9691
1365	7.323	1.562	A	0.9691
1364	7.333	0.1596	A	0.9691
1360	7.351	16.25	A	0.9691
1352	7.397	17.93	A	0.9691
1345	7.435	9.696	A	0.9691
1339	7.466	1.842	A	0.9691
1337	7.48	0.2659	A	0.9691
1334	7.496	0.0934	A	0.9691
1331	7.515	2.164	A	0.9691
1327	7.538	3.392	A	0.9691
1325	7.546	6.598	A	0.9691
1321	7.572	0.132	A	0.9691
1312	7.62	3.498	A	0.9691
1307	7.648	0.0908	A	0.9691
1305	7.66	2.704	A	0.9691
1301	7.688	4.535	A	0.9691
1297	7.708	1.591	A	0.9691
1286	7.777	1.36	A	0.9691
1277	7.833	0.0835	A	0.9691
1269	7.877	0.497	A	0.9691
1265	7.903	6.76	A	0.9691
1257	7.952	0.1755	A	0.9691
1254	7.976	0.2618	A	0.9691
1252	7.987	5.222	A	0.9691
1243	8.047	0.8277	A	0.9691
1235	8.1	1.042	A	0.9691
1228	8.142	0.0694	A	0.9691
1216	8.225	0.3177	A	0.9691
1211	8.258	1.595	A	0.9691
1206	8.289	0.3999	A	0.9691
1195	8.368	0.0023	A	0.9691
1185	8.44	1.868	A	0.9691
1176	8.504	1.979	A	0.9691
1173	8.524	1.723	A	0.9691
1170	8.545	2.236	A	0.9691
1165	8.581	1.575	A	0.9691
1161	8.611	0.5139	A	0.9691
1143	8.75	0.4027	A	0.9691
1138	8.787	0.0445	A	0.9691
1133	8.825	1.9	A	0.9691
1122	8.909	4.272	A	0.9691
1112	8.993	2	A	0.9691
1110	9.009	0.8145	A	0.9691
1101	9.081	2.668	A	0.9691
1096	9.126	1.292	A	0.9691
1084	9.223	1.099	A	0.9691
1081	9.253	0.5088	A	0.9691
1071	9.339	4.816	A	0.9794
1069	9.352	3.392	A	0.9794
1063	9.408	3.336	A	0.9794
1056	9.473	1.78	A	0.9794
1047	9.554	2.011	A	0.9794
1039	9.62	1.172	A	0.9794
1008	9.916	0.0803	A	0.9794
1007	9.935	1.63	A	0.9794
990.2	10.1	0.0044	A	0.9794
956.6	10.45	0.0143	A	0.9794
956.3	10.46	0.0015	A	0.9794
956.2	10.46	0.0047	A	0.9794
943.6	10.6	0.4454	A	0.9794
940.4	10.63	0.2324	A	0.9794
934.7	10.7	0.1959	A	0.9794
934.1	10.71	0.1668	A	0.9794
919.9	10.87	1.092	A	0.9794
917.3	10.9	0.1324	A	0.9794
913.8	10.94	0.9144	A	0.9794
912.8	10.96	0.2834	A	0.9794
906.2	11.04	0.4663	A	0.9794
899.3	11.12	0.6863	A	0.9794
887	11.27	0.1554	A	0.9794
876.8	11.4	0.0326	A	0.9794
864.5	11.57	0.132	A	0.9794
859.7	11.63	0.8697	A	0.9794
853.8	11.71	0.0474	A	0.9794
849.7	11.77	3.082	A	0.9794
847	11.81	0.0924	A	0.9794
845.2	11.83	0.0759	A	0.9794
842.5	11.87	3.308	A	0.9794
827	12.09	12.29	A	0.9794
826.1	12.11	3.549	A	0.9794
814.1	12.28	5.306	A	0.9794
807.5	12.38	0.2498	A	0.9794
801.8	12.47	7.987	A	0.9794
799.1	12.51	0.3428	A	0.9794
795.4	12.57	52	A	0.9794
786.4	12.72	32.13	A	0.9794
782.6	12.78	17.03	A	0.9794
778.7	12.84	0.8426	A	0.9794
767.1	13.04	3.25	A	0.9794
757.4	13.2	1.004	A	0.9794
753.3	13.27	73.29	A	0.9794
753.1	13.28	17.85	A	0.9794
752.7	13.29	13.7	A	0.9794
748.3	13.36	13.3	A	0.9794
741.8	13.48	3.735	A	0.9794
739.5	13.52	36.68	A	0.9794
733.8	13.63	0.4953	A	0.9794
729.5	13.71	0.1817	A	0.9794
728.7	13.72	0.3	A	0.9794
726	13.78	0.3395	A	0.9794
720	13.89	1.002	A	0.9794
716.1	13.97	0.6044	A	0.9794
699.8	14.29	0.6218	A	0.9794
699.3	14.3	0.5175	A	0.9794
691.2	14.47	0.0727	A	0.9794
688.2	14.53	0.8989	A	0.9794
682.5	14.65	2.032	A	0.9794
675.9	14.8	0.1135	A	0.9794
673.1	14.86	0.3648	A	0.9794
665.9	15.02	4.633	A	0.9794
651.5	15.35	0.1548	A	0.9794
647.2	15.45	0.2583	A	0.9794
645	15.5	7.456	A	0.9794
640.7	15.61	0.6336	A	0.9794
631.5	15.84	0.7183	A	0.9794
628.3	15.92	1.724	A	0.9794
621.2	16.1	1.304	A	0.9794
617.5	16.19	5.149	A	0.9794
615	16.26	2.547	A	0.9794
609.9	16.4	3.307	A	0.9794
609.2	16.41	2.124	A	0.9794
591	16.92	0.1506	A	0.9794
585.2	17.09	0.0981	A	0.9794
573.4	17.44	0.1142	A	0.9794
572.6	17.47	0.1649	A	0.9794
571.5	17.5	2.402	A	0.9794
563.1	17.76	0.1867	A	0.9794
556.2	17.98	4.414	A	0.9794
545.3	18.34	0.316	A	0.9794
542.8	18.42	4.929	A	0.9794
537.4	18.61	1.349	A	0.9794
532.6	18.78	0.7829	A	0.9794
525	19.05	0.4115	A	0.9794
507.9	19.69	5.87	A	0.9794
504.6	19.82	1.957	A	0.9794
501.3	19.95	0.0726	A	0.9794
483.5	20.68	0.6831	A	0.9794
480.9	20.79	0.6293	A	0.9794
477.1	20.96	1.195	A	0.9794
470.1	21.27	0.4395	A	0.9794
467.1	21.41	0.1793	A	0.9794
460.6	21.71	1.839	A	0.9794
457.7	21.85	2.328	A	0.9794
439.6	22.75	1.602	A	0.9794
437.6	22.85	0.331	A	0.9794
431.6	23.17	0.1093	A	0.9794
409.8	24.4	0.0518	A	0.9794
408.3	24.49	0.0209	A	0.9794
390.9	25.58	0.628	A	0.9794
388.4	25.75	0.0474	A	0.9794
367.7	27.2	0.0967	A	0.9794
360.9	27.71	0.1293	A	0.9794
343.6	29.1	0.7583	A	0.9794
336.3	29.74	0.0765	A	0.9794
325.6	30.71	0.0064	A	0.9794
323.4	30.92	0.079	A	0.9794
314.4	31.8	0.0512	A	0.9794
307.4	32.53	0.1237	A	0.9794
299.6	33.37	0.0087	A	0.9794
283.8	35.24	0.0165	A	0.9794
280.5	35.65	0.1872	A	0.9794
267.7	37.36	0.1028	A	0.9794
259.5	38.54	0.0507	A	0.9794
238.3	41.96	0.1156	A	0.9794
231.8	43.13	0.1629	A	0.9794
218.4	45.78	0.0902	A	0.9794
198.1	50.47	0.5242	A	0.9794
178.5	56.03	0.042	A	0.9794
168.7	59.28	0.1105	A	0.9794
166.2	60.18	0.1104	A	0.9794
154.7	64.64	0.2523	A	0.9794
144.8	69.08	0.9678	A	0.9794
134.5	74.36	0.8829	A	0.9794
114.9	87.06	0.01	A	0.9794
112.3	89.06	0.2826	A	0.9794
98.23	101.8	0.0069	A	0.9794
87.09	114.8	0.0086	A	0.9794
81.79	122.3	0.0525	A	0.9794
70.5	141.8	0.2915	A	0.9794
60.94	164.1	0.0289	A	0.9794
56.79	176.1	0.0418	A	0.9794
37.51	266.6	0.4747	A	0.9794
29.35	340.7	0.05	A	0.9794
11.78	848.9	0.003	A	0.9794
9.667	1034	0.0001	A	0.9794
6.554	1526	0.0002	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