NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3120	3.205	0.0161	A	0.9597
3120	3.205	0.8129	B	0.9597
3100	3.225	0.2147	B	0.9597
3100	3.225	1.779	A	0.9597
3097	3.229	5.115	A	0.9597
3096	3.23	2.383	B	0.9597
3096	3.23	0	A	0.9597
3096	3.23	0.4889	B	0.9597
3095	3.231	0.0691	A	0.9597
3095	3.231	1.302	B	0.9597
3094	3.232	1.398	A	0.9597
3094	3.232	0.2759	B	0.9597
3086	3.24	0.3357	A	0.9597
3085	3.241	0.7264	B	0.9597
3084	3.243	0.2607	A	0.9597
3083	3.243	1.528	A	0.9597
3083	3.243	0.1642	B	0.9597
3083	3.244	0.3237	B	0.9597
3082	3.244	1.703	A	0.9597
3082	3.245	0.0021	B	0.9597
1616	6.187	11.81	A	0.9691
1593	6.276	0.982	B	0.9691
1584	6.312	0.0001	A	0.9691
1573	6.355	374.1	A	0.9691
1566	6.386	383.9	A	0.9691
1564	6.394	110.3	B	0.9691
1558	6.417	59.38	A	0.9691
1546	6.47	883.8	A	0.9691
1539	6.5	37.69	B	0.9691
1531	6.532	4.507	B	0.9691
1524	6.562	0.2226	B	0.9691
1519	6.582	268.2	B	0.9691
1511	6.618	20.74	A	0.9691
1502	6.659	31.01	A	0.9691
1498	6.674	11.85	B	0.9691
1492	6.704	30.36	A	0.9691
1483	6.741	10.44	B	0.9691
1478	6.764	82.33	B	0.9691
1471	6.799	37.76	A	0.9691
1467	6.816	0.6481	A	0.9691
1456	6.867	0.0474	B	0.9691
1456	6.87	129.8	A	0.9691
1444	6.928	8.467	B	0.9691
1438	6.956	25.51	A	0.9691
1426	7.011	12.42	B	0.9691
1424	7.024	49.13	A	0.9691
1422	7.033	0.0297	A	0.9691
1421	7.036	12.77	B	0.9691
1408	7.104	44.7	A	0.9691
1405	7.12	8.93	B	0.9691
1392	7.184	16.81	B	0.9691
1385	7.219	59.48	A	0.9691
1385	7.219	17.84	B	0.9691
1380	7.246	77.72	A	0.9691
1377	7.262	94.25	B	0.9691
1373	7.282	80.13	A	0.9691
1365	7.328	466	A	0.9691
1364	7.329	414	B	0.9691
1349	7.414	75.44	A	0.9691
1343	7.445	10.81	B	0.9691
1341	7.458	460.7	A	0.9691
1329	7.522	0.2428	B	0.9691
1311	7.626	3.453	A	0.9691
1306	7.654	107.6	B	0.9691
1299	7.7	0.5467	B	0.9691
1288	7.765	12.39	B	0.9691
1273	7.856	482.6	A	0.9691
1266	7.901	0.0297	A	0.9691
1240	8.062	97.58	A	0.9691
1233	8.109	13.23	A	0.9691
1229	8.139	6.191	B	0.9691
1225	8.164	36.28	B	0.9691
1224	8.173	3.116	B	0.9691
1217	8.22	33.03	A	0.9691
1213	8.242	2.467	B	0.9691
1210	8.264	50.31	A	0.9691
1199	8.341	5.222	B	0.9691
1187	8.425	43.16	B	0.9691
1179	8.481	309.5	A	0.9691
1174	8.519	0.8965	A	0.9691
1164	8.592	1.453	B	0.9691
1151	8.688	4.569	B	0.9691
1148	8.711	1.971	A	0.9691
1147	8.717	0.6622	A	0.9691
1142	8.756	44.04	A	0.9691
1141	8.764	5.54	B	0.9691
1126	8.878	3.327	B	0.9691
1099	9.101	176.6	B	0.9691
1096	9.121	0.4847	A	0.9691
1058	9.456	167.2	A	0.9794
1044	9.582	1.445	B	0.9794
1042	9.598	7.426	A	0.9794
1003	9.969	0.0972	B	0.9794
1002	9.976	0.0358	B	0.9794
1000	9.999	0.4669	A	0.9794
993.2	10.07	0	A	0.9794
992.6	10.07	10.69	B	0.9794
992.2	10.08	0	A	0.9794
986.2	10.14	0.3664	B	0.9794
982.6	10.18	0.5449	B	0.9794
981.4	10.19	14.26	B	0.9794
975.3	10.25	0	A	0.9794
974.6	10.26	0	A	0.9794
924.9	10.81	0.6124	B	0.9794
909.4	11	155.3	B	0.9794
907.6	11.02	0	A	0.9794
904.9	11.05	0.0884	A	0.9794
894.3	11.18	1.409	B	0.9794
893.4	11.19	43.11	B	0.9794
886.4	11.28	0	A	0.9794
876.9	11.4	59.5	B	0.9794
871.3	11.48	2.906	B	0.9794
850.6	11.76	0	A	0.9794
848.2	11.79	0	A	0.9794
821.8	12.17	2.8	B	0.9794
807.4	12.39	4.87	B	0.9794
803.7	12.44	31.81	A	0.9794
801.8	12.47	1.216	B	0.9794
797	12.55	0	A	0.9794
795.1	12.58	0	A	0.9794
787.3	12.7	3.438	A	0.9794
784	12.76	54.87	B	0.9794
779.9	12.82	1.789	A	0.9794
767.1	13.04	0.1559	B	0.9794
748.5	13.36	0	A	0.9794
744.1	13.44	0.0886	B	0.9794
737	13.57	0.3684	B	0.9794
733.6	13.63	0	A	0.9794
728.2	13.73	15.47	A	0.9794
726.5	13.76	0.4107	B	0.9794
718.2	13.92	0.1369	B	0.9794
711.2	14.06	2.219	A	0.9794
697.5	14.34	0.0025	B	0.9794
696.2	14.36	0.0599	B	0.9794
684.3	14.61	0.3211	B	0.9794
674.6	14.82	0.4226	B	0.9794
673.9	14.84	1.636	A	0.9794
669.2	14.94	0.1149	A	0.9794
661.9	15.11	0	A	0.9794
643.7	15.53	0	A	0.9794
633.1	15.8	0	A	0.9794
627.2	15.94	1.045	B	0.9794
623.4	16.04	0.1354	B	0.9794
620.2	16.12	0.6505	B	0.9794
618.4	16.17	1.59	A	0.9794
611.9	16.34	1.323	B	0.9794
598	16.72	11.42	A	0.9794
584.1	17.12	0.5112	B	0.9794
569	17.57	25.66	B	0.9794
549.5	18.2	0.1264	B	0.9794
544	18.38	1.399	A	0.9794
538.1	18.58	0.2782	B	0.9794
537.2	18.62	0	A	0.9794
532.5	18.78	9.149	B	0.9794
523	19.12	2.448	A	0.9794
515.7	19.39	0	A	0.9794
514.5	19.44	2.502	B	0.9794
508.5	19.67	0	A	0.9794
505.7	19.78	7.961	A	0.9794
490.1	20.41	0.0888	B	0.9794
478.8	20.89	13.53	A	0.9794
458.9	21.79	0.0484	B	0.9794
451.5	22.15	0	A	0.9794
449	22.27	0.2622	B	0.9794
438.8	22.79	0	A	0.9794
436	22.94	4.282	B	0.9794
429.9	23.26	0.1408	B	0.9794
416.6	24	0.2848	A	0.9794
402.8	24.83	1.179	B	0.9794
394.3	25.36	0.6653	A	0.9794
375.5	26.63	6.739	A	0.9794
374.2	26.72	0.0728	B	0.9794
359.6	27.81	7.151	A	0.9794
359.2	27.84	0.1351	B	0.9794
344.1	29.06	7.942	B	0.9794
331.1	30.2	0	A	0.9794
309.1	32.35	0.3211	B	0.9794
302.6	33.04	0	A	0.9794
295.7	33.81	0.0386	B	0.9794
290.7	34.4	0	A	0.9794
288.3	34.68	0.8506	B	0.9794
278.3	35.93	0	A	0.9794
253	39.53	0.0411	B	0.9794
224.8	44.49	0.0105	B	0.9794
217.3	46.01	0.0085	B	0.9794
197.9	50.54	0	A	0.9794
179.6	55.67	0.5179	A	0.9794
173.9	57.5	0.0611	B	0.9794
162.8	61.41	0	A	0.9794
135.7	73.71	14.76	B	0.9794
113.4	88.15	0.0371	B	0.9794
103.1	97	0	A	0.9794
95.54	104.7	4.275	B	0.9794
92.84	107.7	0.1859	B	0.9794
87.91	113.7	0	A	0.9794
55.42	180.4	0.082	B	0.9794
23.29	429.4	1.491	B	0.9794
17.32	577.2	0	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