NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.19	17.11	A	0.9597
3129	3.195	19.5	A	0.9597
3104	3.222	117.4	A	0.9597
3100	3.226	114.9	A	0.9597
3099	3.227	2.149	A	0.9597
3098	3.228	41.51	A	0.9597
3098	3.228	78.32	A	0.9597
3093	3.233	22.08	A	0.9597
3091	3.235	20.77	A	0.9597
3090	3.236	7.742	A	0.9597
3084	3.242	2.786	A	0.9597
3083	3.243	36.26	A	0.9597
3082	3.245	15.54	A	0.9597
3078	3.249	6.334	A	0.9597
3078	3.249	0.2975	A	0.9597
3071	3.257	0.0763	A	0.9597
3069	3.259	1.427	A	0.9597
3065	3.263	0.3396	A	0.9597
3060	3.268	82.95	A	0.9597
3058	3.27	79.48	A	0.9597
3057	3.271	91.83	A	0.9597
3048	3.281	31.8	A	0.9597
3044	3.285	3.912	A	0.9597
3042	3.288	23.88	A	0.9597
3041	3.289	18.32	A	0.9597
3040	3.289	86.46	A	0.9597
1610	6.212	23.04	A	0.9691
1609	6.216	19.43	A	0.9691
1608	6.22	3.916	A	0.9691
1602	6.241	183.4	A	0.9691
1598	6.258	17.95	A	0.9691
1595	6.27	612.9	A	0.9691
1587	6.302	176.9	A	0.9691
1580	6.33	53.86	A	0.9691
1579	6.333	459.6	A	0.9691
1570	6.369	365.3	A	0.9691
1569	6.372	108.2	A	0.9691
1567	6.381	484.4	A	0.9691
1560	6.41	119	A	0.9691
1542	6.483	31.78	A	0.9691
1537	6.508	38.3	A	0.9691
1534	6.518	112.9	A	0.9691
1529	6.54	118.1	A	0.9691
1516	6.596	12.36	A	0.9691
1511	6.619	56.33	A	0.9691
1508	6.633	155.8	A	0.9691
1500	6.665	80.23	A	0.9691
1487	6.726	45.04	A	0.9691
1484	6.74	11	A	0.9691
1478	6.766	32.83	A	0.9691
1476	6.777	47.91	A	0.9691
1473	6.789	44.6	A	0.9691
1460	6.847	37.02	A	0.9691
1454	6.88	31.86	A	0.9691
1451	6.891	42.81	A	0.9691
1446	6.916	102.4	A	0.9691
1439	6.95	6.03	A	0.9691
1428	7.002	132.3	A	0.9691
1417	7.057	9.773	A	0.9691
1409	7.097	8.622	A	0.9691
1401	7.138	0.102	A	0.9691
1394	7.172	2.643	A	0.9691
1386	7.217	7.851	A	0.9691
1374	7.279	5.983	A	0.9691
1373	7.285	41	A	0.9691
1364	7.331	23.41	A	0.9691
1363	7.339	60.94	A	0.9691
1355	7.378	104.2	A	0.9691
1351	7.404	59.03	A	0.9691
1346	7.431	17.97	A	0.9691
1341	7.456	80.91	A	0.9691
1333	7.503	79.72	A	0.9691
1332	7.509	120.2	A	0.9691
1330	7.521	126.1	A	0.9691
1326	7.542	10.03	A	0.9691
1322	7.562	299.7	A	0.9691
1316	7.6	44.4	A	0.9691
1309	7.638	193.4	A	0.9691
1307	7.651	302.8	A	0.9691
1305	7.664	143.2	A	0.9691
1297	7.708	8.809	A	0.9691
1291	7.747	45.48	A	0.9691
1285	7.782	120.4	A	0.9691
1272	7.861	497.8	A	0.9691
1268	7.887	1.732	A	0.9691
1260	7.939	39.17	A	0.9691
1253	7.981	24.86	A	0.9691
1250	7.998	145.2	A	0.9691
1246	8.028	6.828	A	0.9691
1243	8.044	387	A	0.9691
1240	8.063	139.6	A	0.9691
1233	8.111	12.38	A	0.9691
1227	8.149	538.2	A	0.9691
1223	8.179	1027	A	0.9691
1211	8.255	125.7	A	0.9691
1204	8.308	102.8	A	0.9691
1198	8.348	54.62	A	0.9691
1184	8.443	26.01	A	0.9691
1173	8.528	5.031	A	0.9691
1164	8.59	2.369	A	0.9691
1163	8.6	14.67	A	0.9691
1160	8.62	48.76	A	0.9691
1159	8.632	0.3143	A	0.9691
1142	8.753	0.6832	A	0.9691
1136	8.804	12	A	0.9691
1128	8.868	1.142	A	0.9691
1120	8.932	20.81	A	0.9691
1110	9.005	3.536	A	0.9691
1104	9.061	15.99	A	0.9691
1087	9.201	12.27	A	0.9691
1082	9.244	8.632	A	0.9691
1077	9.287	2.283	A	0.9691
1069	9.356	32.68	A	0.9794
1065	9.394	1.009	A	0.9794
1062	9.417	19.01	A	0.9794
1057	9.458	107.1	A	0.9794
1051	9.516	6.21	A	0.9794
1040	9.618	40.94	A	0.9794
1029	9.715	0.8959	A	0.9794
997.4	10.03	25.16	A	0.9794
996.7	10.03	5.02	A	0.9794
987.8	10.12	0.6045	A	0.9794
942.5	10.61	8.536	A	0.9794
938.4	10.66	0.0182	A	0.9794
933.4	10.71	0.0024	A	0.9794
931.4	10.74	0.008	A	0.9794
918.5	10.89	0.9858	A	0.9794
916.4	10.91	0.2566	A	0.9794
914.9	10.93	0.1148	A	0.9794
900.8	11.1	0.8477	A	0.9794
898.9	11.12	0.0125	A	0.9794
896.1	11.16	1.244	A	0.9794
894.7	11.18	17.78	A	0.9794
885.5	11.29	0.5342	A	0.9794
875.9	11.42	1.065	A	0.9794
874.1	11.44	11.92	A	0.9794
862.7	11.59	7.527	A	0.9794
860.3	11.62	0.5933	A	0.9794
853.2	11.72	1.268	A	0.9794
837.4	11.94	0.4222	A	0.9794
833.9	11.99	1.01	A	0.9794
828.9	12.06	0.2905	A	0.9794
822	12.17	42	A	0.9794
812.2	12.31	12.46	A	0.9794
805.9	12.41	0.3026	A	0.9794
801.1	12.48	10.17	A	0.9794
796.6	12.55	0.7596	A	0.9794
790.6	12.65	3.624	A	0.9794
785.7	12.73	1.246	A	0.9794
783.8	12.76	16.71	A	0.9794
775.9	12.89	22.81	A	0.9794
767.7	13.03	2.418	A	0.9794
767.3	13.03	7.965	A	0.9794
765.9	13.06	9.945	A	0.9794
759.4	13.17	53.68	A	0.9794
751.8	13.3	5.193	A	0.9794
749.3	13.35	26.54	A	0.9794
746.6	13.39	42.48	A	0.9794
743.4	13.45	44.24	A	0.9794
740	13.51	0.8744	A	0.9794
733.6	13.63	27.97	A	0.9794
730.1	13.7	1.595	A	0.9794
726.1	13.77	2.044	A	0.9794
723.9	13.81	8.698	A	0.9794
719.6	13.9	0.0855	A	0.9794
718.2	13.92	2.542	A	0.9794
705.4	14.18	5.316	A	0.9794
702.4	14.24	0.5479	A	0.9794
698.4	14.32	0.3755	A	0.9794
694.3	14.4	2.534	A	0.9794
686	14.58	13.92	A	0.9794
684.7	14.6	3.116	A	0.9794
680.1	14.7	2.236	A	0.9794
674.4	14.83	0.1797	A	0.9794
665	15.04	4.398	A	0.9794
657.9	15.2	1.059	A	0.9794
655.2	15.26	1.011	A	0.9794
635.8	15.73	0.0925	A	0.9794
633.4	15.79	0.1318	A	0.9794
629.5	15.89	3.573	A	0.9794
625.4	15.99	0.5851	A	0.9794
621.6	16.09	8.257	A	0.9794
614.1	16.28	4.12	A	0.9794
611.8	16.34	0.5115	A	0.9794
608.2	16.44	0.4848	A	0.9794
601.3	16.63	0.952	A	0.9794
599.6	16.68	1.896	A	0.9794
593.3	16.86	2.379	A	0.9794
586.2	17.06	0.5939	A	0.9794
577.5	17.32	0.2559	A	0.9794
569.7	17.55	0.8116	A	0.9794
560	17.86	3.098	A	0.9794
556.9	17.96	0.988	A	0.9794
553	18.08	4.845	A	0.9794
546.5	18.3	6.2	A	0.9794
544.2	18.38	0.11	A	0.9794
537.7	18.6	0.4083	A	0.9794
530.3	18.86	0.045	A	0.9794
526.6	18.99	8.093	A	0.9794
510.7	19.58	1.382	A	0.9794
492.7	20.3	0.5586	A	0.9794
491.6	20.34	4.703	A	0.9794
485.8	20.59	0.4399	A	0.9794
477.2	20.95	16.83	A	0.9794
474.4	21.08	5.991	A	0.9794
473.8	21.1	0.3406	A	0.9794
466.6	21.43	9.184	A	0.9794
454.2	22.02	4.275	A	0.9794
448.5	22.3	1.332	A	0.9794
443.4	22.55	1.329	A	0.9794
439.7	22.74	0.8586	A	0.9794
433.1	23.09	25.23	A	0.9794
415	24.1	3.328	A	0.9794
398.4	25.1	10.63	A	0.9794
390.8	25.59	0.3258	A	0.9794
372.3	26.86	0.4456	A	0.9794
369.9	27.04	0.3825	A	0.9794
360.8	27.72	10.9	A	0.9794
357.1	28.01	1.069	A	0.9794
324.5	30.81	0.8878	A	0.9794
323.7	30.9	0.3672	A	0.9794
321.6	31.09	1.08	A	0.9794
312.2	32.03	12.42	A	0.9794
300.8	33.24	0.3266	A	0.9794
295.8	33.81	21.39	A	0.9794
292.1	34.24	0.7959	A	0.9794
286.1	34.95	0.1779	A	0.9794
272.1	36.75	0.2847	A	0.9794
267.9	37.33	3.702	A	0.9794
248.7	40.21	1.921	A	0.9794
238.7	41.9	0.4302	A	0.9794
218.9	45.69	0.1561	A	0.9794
188.4	53.08	1.573	A	0.9794
174.1	57.43	0.6707	A	0.9794
172.8	57.88	0.4308	A	0.9794
160.2	62.42	0.2727	A	0.9794
147.7	67.69	2.564	A	0.9794
139.6	71.62	0.2665	A	0.9794
132.3	75.56	0.161	A	0.9794
122.8	81.4	0.8055	A	0.9794
112.7	88.75	0.0566	A	0.9794
85.62	116.8	0.6231	A	0.9794
81.23	123.1	0.3704	A	0.9794
73.75	135.6	0.0658	A	0.9794
70.27	142.3	0.0108	A	0.9794
66.99	149.3	0.024	A	0.9794
48.76	205.1	0.163	A	0.9794
35.56	281.2	0.0028	A	0.9794
20.79	481	0.0129	A	0.9794
17.92	558.1	0.004	A	0.9794
12.51	799	0.0033	A	0.9794
7.653	1307	0.0027	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