NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.19	17.83	A	0.9597
3100	3.225	102	A	0.9597
3099	3.227	146.9	A	0.9597
3097	3.229	82.81	A	0.9597
3094	3.232	2.626	A	0.9597
3091	3.235	15.92	A	0.9597
3090	3.236	35	A	0.9597
3089	3.237	4.037	A	0.9597
3084	3.242	15.27	A	0.9597
3079	3.248	6.154	A	0.9597
3077	3.25	7.679	A	0.9597
3075	3.252	7.26	A	0.9597
3068	3.26	1.203	A	0.9597
3065	3.263	6.014	A	0.9597
3061	3.266	4.131	A	0.9597
3056	3.272	69.65	A	0.9597
3054	3.274	49.31	A	0.9597
3054	3.274	112.7	A	0.9597
3039	3.29	17.44	A	0.9597
3038	3.292	16.9	A	0.9597
3037	3.292	54.94	A	0.9597
3037	3.293	39.65	A	0.9597
1610	6.213	13.34	A	0.9691
1605	6.229	13.95	A	0.9691
1604	6.233	0.8458	A	0.9691
1598	6.258	4.401	A	0.9691
1592	6.281	607.5	A	0.9691
1583	6.317	64.58	A	0.9691
1574	6.351	312.7	A	0.9691
1570	6.369	139	A	0.9691
1564	6.394	48.97	A	0.9691
1553	6.438	234.6	A	0.9691
1543	6.48	80.46	A	0.9691
1534	6.519	95.8	A	0.9691
1530	6.538	6.006	A	0.9691
1522	6.57	10.85	A	0.9691
1516	6.598	3.751	A	0.9691
1495	6.687	124.9	A	0.9691
1491	6.708	45.33	A	0.9691
1487	6.726	260.2	A	0.9691
1478	6.767	10.56	A	0.9691
1471	6.798	31.42	A	0.9691
1466	6.82	5.571	A	0.9691
1462	6.839	91.91	A	0.9691
1456	6.87	167.5	A	0.9691
1450	6.895	30.53	A	0.9691
1434	6.972	1.503	A	0.9691
1430	6.994	64.77	A	0.9691
1418	7.05	18.81	A	0.9691
1401	7.136	1.679	A	0.9691
1385	7.222	5.367	A	0.9691
1374	7.278	35.56	A	0.9691
1371	7.291	21.56	A	0.9691
1367	7.313	27.18	A	0.9691
1362	7.342	34	A	0.9691
1355	7.381	11.09	A	0.9691
1342	7.449	81.41	A	0.9691
1340	7.463	130.8	A	0.9691
1332	7.507	80.09	A	0.9691
1331	7.515	138.6	A	0.9691
1324	7.552	53.37	A	0.9691
1317	7.595	94.69	A	0.9691
1313	7.615	47.03	A	0.9691
1308	7.644	46.02	A	0.9691
1301	7.685	773	A	0.9691
1293	7.732	66.98	A	0.9691
1287	7.768	253.7	A	0.9691
1273	7.857	89.98	A	0.9691
1270	7.876	86.78	A	0.9691
1261	7.929	114.4	A	0.9691
1252	7.985	7.307	A	0.9691
1248	8.014	136.2	A	0.9691
1246	8.024	0.1473	A	0.9691
1237	8.082	131.1	A	0.9691
1232	8.116	197.4	A	0.9691
1223	8.174	77.11	A	0.9691
1204	8.309	569.9	A	0.9691
1197	8.352	218	A	0.9691
1190	8.403	14.06	A	0.9691
1182	8.463	3.789	A	0.9691
1166	8.577	3.119	A	0.9691
1162	8.606	2.888	A	0.9691
1159	8.63	61.26	A	0.9691
1152	8.683	2.048	A	0.9691
1143	8.747	5.205	A	0.9691
1130	8.853	5.716	A	0.9691
1120	8.929	0.0649	A	0.9691
1115	8.972	10.16	A	0.9691
1105	9.054	29.02	A	0.9691
1087	9.202	11.45	A	0.9691
1081	9.25	5.893	A	0.9794
1067	9.376	8.685	A	0.9794
1065	9.392	12.14	A	0.9794
1056	9.473	15.96	A	0.9794
1053	9.499	27.91	A	0.9794
1042	9.597	128.8	A	0.9794
1036	9.656	24.7	A	0.9794
994.6	10.05	0.1583	A	0.9794
993	10.07	0.0405	A	0.9794
986.8	10.13	3.62	A	0.9794
929.5	10.76	0.0011	A	0.9794
927.8	10.78	0.0115	A	0.9794
927.1	10.79	0.0002	A	0.9794
922.3	10.84	3.246	A	0.9794
907.5	11.02	0.5446	A	0.9794
899.7	11.12	0.0004	A	0.9794
893.2	11.2	1.531	A	0.9794
890.9	11.22	5.54	A	0.9794
890.7	11.23	0.4898	A	0.9794
881.5	11.34	54.58	A	0.9794
880.4	11.36	1.557	A	0.9794
860.5	11.62	0.0841	A	0.9794
852.8	11.73	0.4899	A	0.9794
846.1	11.82	7.575	A	0.9794
830	12.05	1.065	A	0.9794
827	12.09	0.2394	A	0.9794
825.2	12.12	0.1713	A	0.9794
811.1	12.33	36.89	A	0.9794
803.4	12.45	2.004	A	0.9794
800.5	12.49	11.4	A	0.9794
785.7	12.73	0.6381	A	0.9794
777.5	12.86	3.147	A	0.9794
769.6	12.99	10.02	A	0.9794
766.2	13.05	0.5013	A	0.9794
763.6	13.1	0.3398	A	0.9794
761.1	13.14	66.78	A	0.9794
759.3	13.17	1.268	A	0.9794
742.6	13.47	13.7	A	0.9794
742.4	13.47	60.82	A	0.9794
741.9	13.48	54.95	A	0.9794
737.5	13.56	1.723	A	0.9794
736.1	13.59	7.553	A	0.9794
729.3	13.71	1.911	A	0.9794
723.3	13.83	7.014	A	0.9794
717.7	13.93	6.345	A	0.9794
711.5	14.05	0.9835	A	0.9794
709.7	14.09	0.0323	A	0.9794
703.1	14.22	0.0801	A	0.9794
700.3	14.28	0.306	A	0.9794
681.3	14.68	1.139	A	0.9794
680	14.71	2.15	A	0.9794
672.6	14.87	1.981	A	0.9794
666.2	15.01	0.4155	A	0.9794
654.7	15.27	3.077	A	0.9794
641.9	15.58	3.286	A	0.9794
630.7	15.86	0.0727	A	0.9794
623.7	16.03	3.193	A	0.9794
620.2	16.12	0.2716	A	0.9794
617.1	16.21	8.012	A	0.9794
605.9	16.5	6.411	A	0.9794
603.6	16.57	0.2862	A	0.9794
602.4	16.6	0.173	A	0.9794
586.1	17.06	0.0196	A	0.9794
583.5	17.14	0.9239	A	0.9794
577.9	17.31	3.231	A	0.9794
571.7	17.49	0.0047	A	0.9794
557.5	17.94	15.06	A	0.9794
547.8	18.25	0.3294	A	0.9794
546.3	18.3	1.873	A	0.9794
541.4	18.47	0.1168	A	0.9794
519.7	19.24	9.322	A	0.9794
507	19.72	0.3544	A	0.9794
506	19.76	1.003	A	0.9794
495.5	20.18	0.0987	A	0.9794
487.4	20.52	3.953	A	0.9794
477.7	20.93	1.069	A	0.9794
475.8	21.02	2.686	A	0.9794
471.8	21.19	0.3126	A	0.9794
456.9	21.89	0.3777	A	0.9794
444.8	22.48	1.273	A	0.9794
444.5	22.5	0.1203	A	0.9794
435.9	22.94	5.387	A	0.9794
417.3	23.96	30.23	A	0.9794
416.6	24	10.15	A	0.9794
391.5	25.54	5.515	A	0.9794
376.6	26.56	0.3769	A	0.9794
356.8	28.03	11.23	A	0.9794
346.8	28.84	0.0499	A	0.9794
316.1	31.63	0.1763	A	0.9794
313.1	31.94	0.0376	A	0.9794
311.1	32.14	1.521	A	0.9794
299.3	33.41	0.0777	A	0.9794
292.8	34.16	7.015	A	0.9794
291.3	34.33	0.509	A	0.9794
284.7	35.12	3.562	A	0.9794
267.2	37.43	0.0446	A	0.9794
248.4	40.26	0.2655	A	0.9794
223.3	44.78	0.3723	A	0.9794
213.3	46.89	1.371	A	0.9794
185.6	53.87	0.0952	A	0.9794
169.7	58.93	1.052	A	0.9794
156.1	64.06	0.0249	A	0.9794
136.7	73.17	0.1636	A	0.9794
120.1	83.23	0.82	A	0.9794
116.7	85.68	0.9193	A	0.9794
109.5	91.32	0.0104	A	0.9794
72.28	138.4	0.0064	A	0.9794
69.32	144.3	0.1732	A	0.9794
68.32	146.4	0.0219	A	0.9794
52.94	188.9	0.0642	A	0.9794
33.53	298.2	0.0015	A	0.9794
22.92	436.2	0.035	A	0.9794
13.78	725.8	0.0019	A	0.9794
2.727	3668	0.0084	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