NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3136	3.189	34.95	A	0.9595
3129	3.196	23.94	A	0.9595
3125	3.2	38.63	A	0.9595
3106	3.219	92.35	A	0.9595
3102	3.224	67.16	A	0.9595
3100	3.226	62.66	A	0.9595
3099	3.227	165.4	A	0.9595
3094	3.232	0.4347	A	0.9595
3094	3.233	23.96	A	0.9595
3092	3.234	15.94	A	0.9595
3088	3.238	44.03	A	0.9595
3086	3.241	3.339	A	0.9595
3083	3.244	8.387	A	0.9595
3082	3.244	3.3	A	0.9595
3079	3.248	4.764	A	0.9595
3078	3.248	3.801	A	0.9595
3065	3.263	12.83	A	0.9595
3063	3.265	81.94	A	0.9595
3061	3.267	97.99	A	0.9595
3059	3.269	65.47	A	0.9595
3044	3.285	5.973	A	0.9595
3044	3.285	77.71	A	0.9595
3042	3.287	3.122	A	0.9595
3042	3.287	23.04	A	0.9595
3040	3.29	48.81	A	0.9595
3033	3.297	103.9	A	0.9595
1586	6.305	14.44	A	0.9523
1583	6.316	16.95	A	0.9523
1578	6.336	26.43	A	0.9523
1573	6.357	46.29	A	0.9523
1567	6.38	390.9	A	0.9523
1564	6.393	87.28	A	0.9523
1559	6.416	36.77	A	0.9523
1551	6.448	793.2	A	0.9523
1548	6.462	92.28	A	0.9523
1546	6.467	340.2	A	0.9523
1540	6.494	341	A	0.9523
1535	6.513	525.6	A	0.9523
1530	6.535	245	A	0.9523
1508	6.632	31.63	A	0.9523
1507	6.637	164.5	A	0.9523
1500	6.666	359.4	A	0.9523
1488	6.721	157.5	A	0.9523
1483	6.741	172.9	A	0.9523
1479	6.762	43.13	A	0.9523
1476	6.773	133.8	A	0.9523
1468	6.811	9.672	A	0.9523
1462	6.839	225.7	A	0.9523
1458	6.857	91.13	A	0.9523
1457	6.863	209	A	0.9523
1447	6.911	22.25	A	0.9523
1441	6.941	85.4	A	0.9523
1432	6.985	21.25	A	0.9523
1429	6.998	360.1	A	0.9523
1423	7.028	14.91	A	0.9523
1420	7.043	633.6	A	0.9523
1394	7.172	179.7	A	0.9523
1393	7.178	81.5	A	0.9523
1383	7.232	35.59	A	0.9523
1376	7.268	80.57	A	0.9523
1360	7.351	49.69	A	0.9523
1350	7.409	46.23	A	0.9523
1344	7.439	67.32	A	0.9523
1332	7.508	187	A	0.9523
1329	7.522	402.2	A	0.9523
1326	7.541	86.57	A	0.9523
1323	7.559	5.769	A	0.9523
1317	7.594	341.7	A	0.9523
1314	7.612	34.86	A	0.9523
1310	7.636	120.2	A	0.9523
1303	7.673	137	A	0.9523
1303	7.676	121.2	A	0.9523
1299	7.695	56.98	A	0.9523
1294	7.73	93.67	A	0.9523
1290	7.751	26.24	A	0.9523
1284	7.79	30.97	A	0.9523
1277	7.83	716.8	A	0.9523
1268	7.889	667.9	A	0.9523
1264	7.911	592.7	A	0.9523
1255	7.968	1521	A	0.9523
1252	7.985	336.5	A	0.9523
1245	8.03	18.75	A	0.9523
1236	8.089	75.03	A	0.9523
1232	8.118	14.73	A	0.9523
1227	8.153	94.68	A	0.9523
1223	8.179	251	A	0.9523
1213	8.241	1996	A	0.9523
1208	8.28	73.35	A	0.9523
1206	8.289	32.8	A	0.9523
1198	8.349	512	A	0.9523
1190	8.404	505.5	A	0.9523
1180	8.476	66.09	A	0.9523
1179	8.482	83.96	A	0.9523
1172	8.534	52.1	A	0.9523
1170	8.549	52.9	A	0.9523
1165	8.585	21.99	A	0.9523
1129	8.853	76.07	A	0.9523
1124	8.894	6.252	A	0.9523
1109	9.016	38.69	A	0.9523
1103	9.063	50.07	A	0.9523
1100	9.094	14.1	A	0.9523
1098	9.109	12.1	A	0.9523
1095	9.131	26.4	A	0.9523
1076	9.294	5.602	A	0.9523
1069	9.355	5.198	A	0.9523
1064	9.401	18.26	A	0.9523
1057	9.459	43.53	A	0.9563
1054	9.489	9.479	A	0.9563
1048	9.544	36.7	A	0.9563
1029	9.715	23.86	A	0.9563
1024	9.764	46.97	A	0.9563
1006	9.936	10.47	A	0.9563
995.1	10.05	201.1	A	0.9563
988.8	10.11	57.28	A	0.9563
985.4	10.15	7.451	A	0.9563
966.1	10.35	0.0237	A	0.9563
963.4	10.38	0.0132	A	0.9563
958.9	10.43	0.0503	A	0.9563
941.7	10.62	0.8951	A	0.9563
939.5	10.64	0.7825	A	0.9563
934.7	10.7	0.2876	A	0.9563
927	10.79	10.51	A	0.9563
926.7	10.79	2.781	A	0.9563
921.6	10.85	1.176	A	0.9563
913.2	10.95	0.0008	A	0.9563
911.1	10.98	0.2712	A	0.9563
875.4	11.42	19.27	A	0.9563
862.2	11.6	0.0209	A	0.9563
857.3	11.67	0.6822	A	0.9563
854.2	11.71	75.49	A	0.9563
851.9	11.74	0.0427	A	0.9563
847.2	11.8	0.8584	A	0.9563
846.4	11.81	0.747	A	0.9563
844.2	11.85	42.58	A	0.9563
842.6	11.87	7.743	A	0.9563
835.4	11.97	12.4	A	0.9563
827.5	12.08	11.84	A	0.9563
823.2	12.15	17.41	A	0.9563
811.2	12.33	0.2595	A	0.9563
806.1	12.41	2.651	A	0.9563
801	12.48	16.33	A	0.9563
799.5	12.51	2.62	A	0.9563
783.1	12.77	2.897	A	0.9563
778.5	12.85	12.37	A	0.9563
768.7	13.01	64.69	A	0.9563
761.3	13.13	0.0286	A	0.9563
753.7	13.27	0.7233	A	0.9563
752.6	13.29	5.247	A	0.9563
749.7	13.34	81.14	A	0.9563
747.6	13.38	63.29	A	0.9563
744.5	13.43	16.89	A	0.9563
740.6	13.5	27.82	A	0.9563
733.2	13.64	4.071	A	0.9563
730.6	13.69	16.64	A	0.9563
723.8	13.82	8.161	A	0.9563
721.7	13.86	4.584	A	0.9563
711.8	14.05	10.43	A	0.9563
706.9	14.15	10.36	A	0.9563
706.4	14.16	10.94	A	0.9563
699.7	14.29	5.337	A	0.9563
698.8	14.31	11.89	A	0.9563
676.5	14.78	7.727	A	0.9563
675.9	14.8	14.64	A	0.9563
663.6	15.07	0.6222	A	0.9563
660.1	15.15	12.4	A	0.9563
650.5	15.37	1.899	A	0.9563
638.4	15.66	0.396	A	0.9563
631.7	15.83	3.888	A	0.9563
628.1	15.92	1.081	A	0.9563
627.7	15.93	21.03	A	0.9563
625	16	13.98	A	0.9563
623.3	16.04	4.386	A	0.9563
613.7	16.29	11.05	A	0.9563
608.2	16.44	0.6002	A	0.9563
587.5	17.02	0.3362	A	0.9563
586	17.06	2.172	A	0.9563
573.9	17.42	1.08	A	0.9563
557.5	17.94	0.0014	A	0.9563
553.9	18.05	1.045	A	0.9563
546.1	18.31	0.1032	A	0.9563
542.1	18.45	2.122	A	0.9563
541.9	18.45	1.897	A	0.9563
536	18.66	1.517	A	0.9563
532.9	18.76	0.4298	A	0.9563
524	19.08	0.161	A	0.9563
513.1	19.49	1.116	A	0.9563
508	19.68	0.0448	A	0.9563
495.9	20.17	7.705	A	0.9563
474.2	21.09	0.2645	A	0.9563
469.7	21.29	10.02	A	0.9563
458.8	21.8	0.9033	A	0.9563
457.1	21.88	2.455	A	0.9563
445.8	22.43	0.5563	A	0.9563
434.1	23.04	1.133	A	0.9563
433.1	23.09	1.078	A	0.9563
430.5	23.23	1.927	A	0.9563
422	23.7	9.101	A	0.9563
403.5	24.79	7.272	A	0.9563
402.6	24.84	12.35	A	0.9563
399.7	25.02	1.966	A	0.9563
386.2	25.89	1.381	A	0.9563
354.6	28.2	0.3368	A	0.9563
338.7	29.53	32.76	A	0.9563
333.9	29.95	0.1396	A	0.9563
328.1	30.48	24.34	A	0.9563
319.4	31.31	21.26	A	0.9563
311.2	32.14	0.1109	A	0.9563
296.2	33.77	1.113	A	0.9563
282.8	35.36	0.9483	A	0.9563
273	36.63	0.1476	A	0.9563
270.5	36.97	20.07	A	0.9563
265	37.74	0.0496	A	0.9563
257.7	38.81	1.787	A	0.9563
231.9	43.12	0.309	A	0.9563
215.7	46.36	0.939	A	0.9563
198.2	50.46	0.3129	A	0.9563
167.5	59.7	0.1283	A	0.9563
152.6	65.55	3.423	A	0.9563
143.5	69.71	0.2854	A	0.9563
135	74.09	0.129	A	0.9563
126.5	79.07	1.083	A	0.9563
125.5	79.65	1.549	A	0.9563
112.1	89.2	0.0237	A	0.9563
107.5	92.98	0.1485	A	0.9563
75.23	132.9	0.4302	A	0.9563
71.21	140.4	0.5139	A	0.9563
69.62	143.6	0.1233	A	0.9563
61.09	163.7	0.1874	A	0.9563
52.62	190	0.0889	A	0.9563
42.53	235.2	0.0347	A	0.9563
23.09	433.1	0.0003	A	0.9563
10.33	968.4	0.0265	A	0.9563
7.001	1428	0.0075	A	0.9563
2.37	4219	0.0226	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