NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3131	3.194	39.87	A	0.9597
3123	3.202	15.92	A	0.9597
3120	3.205	28.96	A	0.9597
3103	3.222	59.04	A	0.9597
3103	3.223	77.16	A	0.9597
3100	3.225	49.19	A	0.9597
3100	3.226	77.16	A	0.9597
3098	3.228	91.59	A	0.9597
3092	3.234	10.46	A	0.9597
3091	3.235	0.3997	A	0.9597
3090	3.236	9.203	A	0.9597
3085	3.241	25.96	A	0.9597
3083	3.243	7.615	A	0.9597
3083	3.244	3.197	A	0.9597
3081	3.246	2.337	A	0.9597
3081	3.246	3.213	A	0.9597
3080	3.247	0.6121	A	0.9597
3077	3.25	0.4698	A	0.9597
3066	3.262	2.272	A	0.9597
3061	3.266	117.1	A	0.9597
3061	3.267	99.24	A	0.9597
3050	3.279	43.42	A	0.9597
3046	3.283	78	A	0.9597
3045	3.284	36.52	A	0.9597
3044	3.285	29.65	A	0.9597
3044	3.285	68.14	A	0.9597
3043	3.287	39.58	A	0.9597
3037	3.293	123	A	0.9597
1610	6.212	59.33	A	0.9691
1608	6.22	30.75	A	0.9691
1602	6.242	77.28	A	0.9691
1597	6.261	220	A	0.9691
1589	6.294	12.13	A	0.9691
1588	6.297	76.2	A	0.9691
1584	6.314	6.345	A	0.9691
1580	6.328	76.74	A	0.9691
1580	6.331	442.8	A	0.9691
1575	6.35	1271	A	0.9691
1571	6.366	764	A	0.9691
1564	6.395	113.8	A	0.9691
1560	6.41	2395	A	0.9691
1558	6.42	389.5	A	0.9691
1545	6.473	19.68	A	0.9691
1529	6.541	65.41	A	0.9691
1520	6.579	184.4	A	0.9691
1515	6.599	172.6	A	0.9691
1504	6.65	577.4	A	0.9691
1495	6.688	19.56	A	0.9691
1492	6.703	156.3	A	0.9691
1490	6.712	35.23	A	0.9691
1484	6.74	5.815	A	0.9691
1479	6.76	3.094	A	0.9691
1476	6.777	0.1289	A	0.9691
1469	6.808	36.48	A	0.9691
1468	6.811	61.04	A	0.9691
1465	6.827	76.82	A	0.9691
1458	6.859	236.9	A	0.9691
1443	6.929	1.787	A	0.9691
1436	6.962	141.7	A	0.9691
1429	6.999	79.68	A	0.9691
1416	7.064	97.5	A	0.9691
1411	7.089	33.9	A	0.9691
1399	7.147	61.57	A	0.9691
1397	7.156	2.559	A	0.9691
1385	7.223	63.58	A	0.9691
1378	7.255	14.38	A	0.9691
1368	7.309	19.52	A	0.9691
1361	7.348	29.61	A	0.9691
1356	7.375	50.51	A	0.9691
1345	7.435	11.9	A	0.9691
1343	7.447	85.43	A	0.9691
1338	7.472	360.8	A	0.9691
1336	7.488	151.7	A	0.9691
1333	7.504	135.9	A	0.9691
1332	7.509	194.7	A	0.9691
1328	7.53	16.25	A	0.9691
1321	7.573	169.3	A	0.9691
1318	7.587	133	A	0.9691
1311	7.628	48.47	A	0.9691
1307	7.65	38.93	A	0.9691
1305	7.662	16.71	A	0.9691
1296	7.716	36.54	A	0.9691
1291	7.748	102.4	A	0.9691
1284	7.79	126.7	A	0.9691
1277	7.831	493.3	A	0.9691
1273	7.858	1756	A	0.9691
1266	7.901	150.2	A	0.9691
1261	7.932	522.1	A	0.9691
1256	7.961	98.2	A	0.9691
1250	8.003	3.632	A	0.9691
1245	8.035	851.7	A	0.9691
1240	8.062	830.4	A	0.9691
1235	8.096	20.38	A	0.9691
1228	8.141	1264	A	0.9691
1226	8.159	1353	A	0.9691
1220	8.198	37.13	A	0.9691
1210	8.267	47.84	A	0.9691
1201	8.328	174.7	A	0.9691
1191	8.398	22.8	A	0.9691
1188	8.419	140.8	A	0.9691
1184	8.447	69.74	A	0.9691
1173	8.527	2.088	A	0.9691
1165	8.58	28.52	A	0.9691
1165	8.586	3.518	A	0.9691
1158	8.635	54.51	A	0.9691
1140	8.772	9.556	A	0.9691
1137	8.792	143.1	A	0.9691
1118	8.948	24.35	A	0.9691
1113	8.984	30.81	A	0.9691
1110	9.007	117.3	A	0.9691
1104	9.056	10.24	A	0.9691
1102	9.076	22.29	A	0.9691
1100	9.089	104.8	A	0.9691
1089	9.184	7.077	A	0.9691
1088	9.191	2.204	A	0.9794
1080	9.26	1.47	A	0.9794
1078	9.279	7.231	A	0.9691
1069	9.355	11.53	A	0.9794
1066	9.381	16.27	A	0.9794
1062	9.414	121.6	A	0.9794
1037	9.645	4.562	A	0.9794
1026	9.746	1.856	A	0.9794
998.3	10.02	108.4	A	0.9794
997.5	10.02	86.67	A	0.9794
991.2	10.09	9.671	A	0.9794
986.7	10.14	112	A	0.9794
944.8	10.58	7.365	A	0.9794
940.9	10.63	0.0204	A	0.9794
937.7	10.66	0.0355	A	0.9794
926.4	10.79	1.23	A	0.9794
920.7	10.86	3.01	A	0.9794
915.7	10.92	0.4058	A	0.9794
913.7	10.94	0.951	A	0.9794
908	11.01	1.056	A	0.9794
902.2	11.08	1.653	A	0.9794
897.5	11.14	1.344	A	0.9794
883.2	11.32	13.54	A	0.9794
881.5	11.34	0.3948	A	0.9794
865.4	11.56	10.64	A	0.9794
858.7	11.65	1.649	A	0.9794
856.8	11.67	27.03	A	0.9794
849.4	11.77	2.204	A	0.9794
847.4	11.8	4.953	A	0.9794
843.4	11.86	111	A	0.9794
842.3	11.87	18.2	A	0.9794
835.4	11.97	1.404	A	0.9794
831.7	12.02	4.536	A	0.9794
825.1	12.12	18.58	A	0.9794
815.4	12.26	3.526	A	0.9794
808.2	12.37	4.8	A	0.9794
807.1	12.39	12.95	A	0.9794
801.1	12.48	3.103	A	0.9794
794.4	12.59	6.144	A	0.9794
791.3	12.64	8.534	A	0.9794
787.6	12.7	4.155	A	0.9794
781.9	12.79	6.063	A	0.9794
777.1	12.87	23.3	A	0.9794
773.5	12.93	86.92	A	0.9794
772.3	12.95	97.91	A	0.9794
770.7	12.97	19.15	A	0.9794
762.6	13.11	50.21	A	0.9794
752.8	13.28	4.575	A	0.9794
748.4	13.36	37.48	A	0.9794
746.9	13.39	56.53	A	0.9794
745.7	13.41	37.7	A	0.9794
739.9	13.52	4.053	A	0.9794
731.3	13.67	7.167	A	0.9794
729.6	13.71	4.612	A	0.9794
727.4	13.75	9.424	A	0.9794
721	13.87	5.743	A	0.9794
719.8	13.89	0.8118	A	0.9794
713.9	14.01	3.456	A	0.9794
708.8	14.11	4.242	A	0.9794
704.6	14.19	3.782	A	0.9794
695.8	14.37	1.656	A	0.9794
694.6	14.4	18.33	A	0.9794
688.2	14.53	16.27	A	0.9794
676.5	14.78	5.214	A	0.9794
675.4	14.81	3.175	A	0.9794
671.5	14.89	41.45	A	0.9794
658.3	15.19	4.787	A	0.9794
650.2	15.38	5.999	A	0.9794
640.9	15.6	2.155	A	0.9794
635.9	15.72	0.659	A	0.9794
627.7	15.93	2.499	A	0.9794
621	16.1	1.948	A	0.9794
618.5	16.17	31.58	A	0.9794
616.9	16.21	21.98	A	0.9794
614.3	16.28	1.709	A	0.9794
607	16.48	7.376	A	0.9794
603	16.58	1.235	A	0.9794
597.7	16.73	3.875	A	0.9794
588.6	16.99	1.089	A	0.9794
585.2	17.09	0.6269	A	0.9794
581.1	17.21	0.9002	A	0.9794
560.4	17.85	0.1747	A	0.9794
551.5	18.13	0.4757	A	0.9794
548.8	18.22	0.2094	A	0.9794
544.8	18.35	1.058	A	0.9794
543.9	18.39	0.7787	A	0.9794
539.6	18.53	0.1305	A	0.9794
533.8	18.73	0.2591	A	0.9794
526.4	19	0.2471	A	0.9794
510.1	19.6	0.0791	A	0.9794
503.8	19.85	2.225	A	0.9794
498.1	20.08	22.93	A	0.9794
493.9	20.25	1.488	A	0.9794
484.5	20.64	0.305	A	0.9794
477.2	20.96	7.917	A	0.9794
473.8	21.11	2.119	A	0.9794
460.8	21.7	0.8241	A	0.9794
457.7	21.85	11.58	A	0.9794
449.5	22.25	28.61	A	0.9794
438.1	22.82	0.4725	A	0.9794
429.7	23.27	6.078	A	0.9794
427.6	23.39	6.486	A	0.9794
417.5	23.95	10.68	A	0.9794
415.2	24.08	43.44	A	0.9794
401.8	24.89	11.47	A	0.9794
397.6	25.15	0.2639	A	0.9794
387.1	25.83	22.15	A	0.9794
362.5	27.58	0.3501	A	0.9794
349.1	28.64	4.798	A	0.9794
342.8	29.17	18.83	A	0.9794
340.8	29.34	15.24	A	0.9794
333.3	30	0.0829	A	0.9794
326.1	30.67	56.42	A	0.9794
310.3	32.23	1.041	A	0.9794
307.5	32.52	24.38	A	0.9794
300.4	33.29	1.94	A	0.9794
286.8	34.86	2.269	A	0.9794
276.9	36.11	0.2772	A	0.9794
268.5	37.24	0.5264	A	0.9794
266.5	37.53	0.3864	A	0.9794
258.9	38.62	1.02	A	0.9794
230.7	43.34	0.265	A	0.9794
206.8	48.35	0.5474	A	0.9794
196.4	50.92	0.3403	A	0.9794
176	56.83	0.083	A	0.9794
169.7	58.93	0.4708	A	0.9794
145	68.97	0.3969	A	0.9794
139.5	71.67	0.7028	A	0.9794
134.7	74.25	0.2987	A	0.9794
124	80.61	0.1616	A	0.9794
119.8	83.44	0.0694	A	0.9794
115	86.96	0.0536	A	0.9794
110.5	90.51	1.066	A	0.9794
109.2	91.55	0.0388	A	0.9794
78.25	127.8	0.5575	A	0.9794
71.09	140.7	0.0086	A	0.9794
67.75	147.6	0.0665	A	0.9794
56.03	178.5	0.1394	A	0.9794
48.64	205.6	0.0718	A	0.9794
27.97	357.5	0.0296	A	0.9794
17.52	570.7	0.0018	A	0.9794
14.77	676.9	0.0023	A	0.9794
9.532	1049	0.0275	A	0.9794
8.038	1244	0.0458	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