NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	22.08	A	0.9595
3122	3.203	2.31	A	0.9595
3107	3.219	112.8	A	0.9595
3105	3.221	185.7	A	0.9595
3104	3.222	135.6	A	0.9595
3101	3.224	26.22	A	0.9595
3100	3.225	56.54	A	0.9595
3096	3.23	28.62	A	0.9595
3095	3.231	6.231	A	0.9595
3094	3.233	5.877	A	0.9595
3090	3.236	8.669	A	0.9595
3085	3.241	2.717	A	0.9595
3084	3.243	2.394	A	0.9595
3082	3.245	16.98	A	0.9595
3079	3.247	0.2834	A	0.9595
3072	3.255	2.188	A	0.9595
3068	3.259	8.372	A	0.9595
3065	3.263	1.68	A	0.9595
3063	3.265	75.8	A	0.9595
3060	3.268	68.71	A	0.9595
3058	3.27	92.95	A	0.9595
3047	3.282	63.87	A	0.9595
3044	3.285	2.146	A	0.9595
3042	3.287	15.6	A	0.9595
3040	3.289	16.04	A	0.9595
3038	3.292	106.3	A	0.9595
1586	6.306	57.79	A	0.9523
1584	6.314	29.29	A	0.9523
1581	6.324	6.525	A	0.9523
1577	6.341	62.62	A	0.9523
1572	6.362	163.9	A	0.9523
1568	6.378	40.57	A	0.9523
1563	6.4	211.3	A	0.9523
1555	6.43	194.2	A	0.9523
1554	6.437	590.1	A	0.9523
1550	6.453	57.94	A	0.9523
1548	6.461	181.9	A	0.9523
1545	6.471	219.1	A	0.9523
1529	6.542	8.231	A	0.9523
1521	6.575	408	A	0.9523
1515	6.599	76.66	A	0.9523
1514	6.603	66.5	A	0.9523
1511	6.619	69.93	A	0.9523
1500	6.668	43.2	A	0.9523
1496	6.684	216.5	A	0.9523
1483	6.742	35.23	A	0.9523
1482	6.75	16.38	A	0.9523
1477	6.773	86.99	A	0.9523
1468	6.813	21.11	A	0.9523
1465	6.824	44.58	A	0.9523
1459	6.853	71.78	A	0.9523
1456	6.867	5.837	A	0.9523
1452	6.888	217.5	A	0.9523
1446	6.917	27.54	A	0.9523
1442	6.933	86.23	A	0.9523
1433	6.979	14.19	A	0.9523
1425	7.019	23.96	A	0.9523
1418	7.051	16.23	A	0.9523
1412	7.082	0.1028	A	0.9523
1398	7.152	51.75	A	0.9523
1384	7.223	1.914	A	0.9523
1380	7.246	20.29	A	0.9523
1370	7.301	30.02	A	0.9523
1367	7.316	50.15	A	0.9523
1359	7.356	27.18	A	0.9523
1357	7.369	24.56	A	0.9523
1352	7.395	17.82	A	0.9523
1344	7.442	50.29	A	0.9523
1335	7.488	47.45	A	0.9523
1329	7.522	22.57	A	0.9523
1327	7.536	42.93	A	0.9523
1321	7.572	3.996	A	0.9523
1319	7.579	108.6	A	0.9523
1318	7.586	61.24	A	0.9523
1317	7.593	92.33	A	0.9523
1307	7.652	54.6	A	0.9523
1304	7.67	24.13	A	0.9523
1302	7.681	187.4	A	0.9523
1296	7.715	252.2	A	0.9523
1294	7.728	191.4	A	0.9523
1288	7.765	268.8	A	0.9523
1276	7.838	359.7	A	0.9523
1273	7.858	200.6	A	0.9523
1269	7.881	19.47	A	0.9523
1263	7.92	171	A	0.9523
1259	7.942	339.4	A	0.9523
1257	7.953	7.164	A	0.9523
1254	7.973	512.7	A	0.9523
1247	8.018	19.95	A	0.9523
1240	8.066	99.98	A	0.9523
1236	8.09	150.6	A	0.9523
1229	8.14	348.3	A	0.9523
1223	8.178	77.3	A	0.9523
1216	8.227	512	A	0.9523
1209	8.271	100.4	A	0.9523
1201	8.323	29.91	A	0.9523
1193	8.382	6.805	A	0.9523
1188	8.414	22.49	A	0.9523
1179	8.481	1.846	A	0.9523
1177	8.496	2.752	A	0.9523
1172	8.532	15.09	A	0.9523
1165	8.581	2.193	A	0.9523
1158	8.636	7.819	A	0.9523
1142	8.754	16.42	A	0.9523
1128	8.867	42.22	A	0.9523
1116	8.961	0.651	A	0.9523
1110	9.007	4.883	A	0.9523
1106	9.041	52.92	A	0.9523
1103	9.066	3.776	A	0.9523
1095	9.131	3.093	A	0.9523
1082	9.243	9.763	A	0.9523
1073	9.316	1.965	A	0.9523
1059	9.446	15.05	A	0.9523
1058	9.453	2.467	A	0.9563
1054	9.491	8.578	A	0.9563
1049	9.528	17.11	A	0.9563
1040	9.613	33.4	A	0.9563
1027	9.737	73.4	A	0.9563
1021	9.795	7.057	A	0.9563
1006	9.94	4.869	A	0.9563
989.2	10.11	25.79	A	0.9563
987.6	10.13	1.743	A	0.9563
966.3	10.35	0.0146	A	0.9563
962.3	10.39	0.0006	A	0.9563
960.2	10.41	0.0135	A	0.9563
945.9	10.57	0.8113	A	0.9563
943.6	10.6	4.317	A	0.9563
938.9	10.65	0.3983	A	0.9563
931.7	10.73	0.0486	A	0.9563
925.6	10.8	0.6498	A	0.9563
923.8	10.82	1.002	A	0.9563
920.2	10.87	2.318	A	0.9563
910.5	10.98	0.3011	A	0.9563
901.7	11.09	0.1016	A	0.9563
901.1	11.1	0.2538	A	0.9563
892	11.21	49.62	A	0.9563
869.7	11.5	0.1039	A	0.9563
865.2	11.56	7.441	A	0.9563
858.3	11.65	1.941	A	0.9563
849.7	11.77	1.408	A	0.9563
847	11.81	0.3904	A	0.9563
842.2	11.87	5.272	A	0.9563
840.2	11.9	12.78	A	0.9563
836.9	11.95	51.87	A	0.9563
830.4	12.04	0.1544	A	0.9563
828.5	12.07	12.72	A	0.9563
823.6	12.14	3.302	A	0.9563
806	12.41	1.136	A	0.9563
799.1	12.51	0.5881	A	0.9563
794.4	12.59	0.6685	A	0.9563
793.6	12.6	0.7233	A	0.9563
788.8	12.68	1.074	A	0.9563
781.8	12.79	55.9	A	0.9563
774.4	12.91	16.43	A	0.9563
769.3	13	3.875	A	0.9563
763.1	13.1	20.04	A	0.9563
760.1	13.16	2.027	A	0.9563
754.6	13.25	5.129	A	0.9563
751.4	13.31	112.4	A	0.9563
747.4	13.38	7.224	A	0.9563
747.1	13.38	18.29	A	0.9563
743.4	13.45	27.67	A	0.9563
736.9	13.57	0.2068	A	0.9563
733.6	13.63	65.79	A	0.9563
731.4	13.67	0.094	A	0.9563
729.7	13.7	0.8961	A	0.9563
725.3	13.79	2.057	A	0.9563
723.9	13.81	0.6115	A	0.9563
720.3	13.88	2.796	A	0.9563
711.8	14.05	0.1809	A	0.9563
700.2	14.28	0.5482	A	0.9563
691.8	14.45	3.539	A	0.9563
688.7	14.52	1.948	A	0.9563
676	14.79	0.097	A	0.9563
672	14.88	3.007	A	0.9563
658.5	15.19	0.3993	A	0.9563
653.5	15.3	0.6408	A	0.9563
640	15.62	1.568	A	0.9563
634.4	15.76	7.034	A	0.9563
629.8	15.88	0.2195	A	0.9563
628.4	15.91	4.686	A	0.9563
627.6	15.93	0.0573	A	0.9563
620.6	16.11	11.05	A	0.9563
619	16.15	5.177	A	0.9563
615.3	16.25	0.1945	A	0.9563
597.9	16.73	0.1107	A	0.9563
596.6	16.76	0.0042	A	0.9563
584.1	17.12	4.85	A	0.9563
578.9	17.27	0.4085	A	0.9563
575.4	17.38	1.128	A	0.9563
572.9	17.45	0.209	A	0.9563
570.4	17.53	8.848	A	0.9563
555.2	18.01	0.1738	A	0.9563
549.3	18.21	0.3358	A	0.9563
543	18.42	0.1356	A	0.9563
538	18.59	0.4967	A	0.9563
533.7	18.74	0.7735	A	0.9563
530.5	18.85	0.029	A	0.9563
525.8	19.02	1.344	A	0.9563
498.1	20.08	1.479	A	0.9563
495.9	20.17	4.459	A	0.9563
494.5	20.22	0.7721	A	0.9563
484.1	20.66	2.444	A	0.9563
480.5	20.81	1.277	A	0.9563
474.6	21.07	18.46	A	0.9563
470.3	21.26	0.1479	A	0.9563
467.7	21.38	1.311	A	0.9563
462.6	21.62	15.26	A	0.9563
458.2	21.83	1.623	A	0.9563
439.6	22.75	3.933	A	0.9563
433.6	23.06	1.13	A	0.9563
432.9	23.1	9.664	A	0.9563
427.9	23.37	2.766	A	0.9563
399.5	25.03	1.837	A	0.9563
397.8	25.14	2.093	A	0.9563
359.3	27.83	0.9435	A	0.9563
354.5	28.21	0.2783	A	0.9563
342.4	29.2	0.2034	A	0.9563
329.3	30.36	0.471	A	0.9563
328.7	30.42	4.811	A	0.9563
315.1	31.74	5.85	A	0.9563
314.4	31.8	0.2948	A	0.9563
311.1	32.15	24.68	A	0.9563
297.6	33.61	0.1285	A	0.9563
293.8	34.04	0.2249	A	0.9563
288.5	34.66	15.3	A	0.9563
288	34.72	0.3433	A	0.9563
282.6	35.38	3.739	A	0.9563
261	38.32	0.0064	A	0.9563
247.8	40.35	0.3825	A	0.9563
246.3	40.59	0.2829	A	0.9563
210	47.63	0.0135	A	0.9563
204.1	48.99	0.1707	A	0.9563
173.4	57.68	0.0611	A	0.9563
165.6	60.39	1.478	A	0.9563
156.3	63.96	0.1246	A	0.9563
151.3	66.09	0.6459	A	0.9563
147.2	67.94	0.6318	A	0.9563
123.8	80.79	0.4219	A	0.9563
114.5	87.33	0.3889	A	0.9563
110	90.91	0.2707	A	0.9563
93.75	106.7	0.0199	A	0.9563
78.28	127.7	0.3614	A	0.9563
77.16	129.6	0.0271	A	0.9563
72.15	138.6	0.2287	A	0.9563
60.66	164.8	0.0199	A	0.9563
42.42	235.8	0.0872	A	0.9563
40.59	246.4	0.1017	A	0.9563
26.9	371.7	0.0707	A	0.9563
19.61	510	0.0001	A	0.9563
9.881	1012	0.0006	A	0.9563
4.065	2460	0.0071	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