NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3093	3.233	0	A_G	0.9597
3093	3.234	191.1	B_U	0.9597
3074	3.253	0	A_G	0.9597
3074	3.253	7.428	B_U	0.9597
3054	3.275	0	A_G	0.9597
3053	3.275	436.3	B_U	0.9597
3053	3.276	165.1	B_U	0.9597
3053	3.276	0	A_G	0.9597
3041	3.288	0	A_G	0.9597
3041	3.289	93.27	B_U	0.9597
3038	3.291	0	A_G	0.9597
3038	3.291	75.48	B_U	0.9597
3035	3.295	0	A_G	0.9597
3035	3.295	22.69	B_U	0.9597
3033	3.297	62.48	B_U	0.9597
3033	3.297	0	A_G	0.9597
3032	3.298	0	A_G	0.9597
3032	3.298	74.03	B_U	0.9597
3031	3.299	1.474	B_U	0.9597
3031	3.299	0	A_G	0.9597
1621	6.168	0	A_G	0.9691
1619	6.175	46.91	B_U	0.9691
1602	6.242	20.32	B_U	0.9691
1602	6.244	0	A_G	0.9691
1593	6.278	0	A_G	0.9691
1589	6.294	161.9	B_U	0.9691
1581	6.324	0	A_G	0.9691
1580	6.33	45.83	B_U	0.9691
1572	6.361	0	A_G	0.9691
1569	6.372	104.2	B_U	0.9691
1561	6.407	0	A_G	0.9691
1557	6.424	0.9323	B_U	0.9691
1552	6.443	0	A_G	0.9691
1549	6.455	1.701	B_U	0.9691
1546	6.467	0	A_G	0.9691
1529	6.538	0	A_G	0.9691
1521	6.573	4.359	B_U	0.9691
1507	6.636	0	A_G	0.9691
1505	6.646	11.56	B_U	0.9691
1495	6.69	96.14	B_U	0.9691
1484	6.74	0	A_G	0.9691
1481	6.75	2.74	B_U	0.9691
1471	6.796	24.48	B_U	0.9691
1469	6.809	0	A_G	0.9691
1458	6.858	0	A_G	0.9691
1457	6.865	4.756	B_U	0.9691
1450	6.894	0	A_G	0.9691
1446	6.915	21.96	B_U	0.9691
1431	6.99	0	A_G	0.9691
1425	7.017	11.15	B_U	0.9691
1424	7.022	0	A_G	0.9691
1420	7.041	24.16	B_U	0.9691
1412	7.081	1.565	B_U	0.9691
1407	7.108	0	A_G	0.9691
1399	7.15	0	A_G	0.9691
1393	7.178	0	A_G	0.9691
1391	7.191	0	A_G	0.9691
1387	7.208	4.298	B_U	0.9691
1385	7.22	32.61	B_U	0.9691
1381	7.239	0	A_G	0.9691
1380	7.247	5.91	B_U	0.9691
1377	7.265	0	A_G	0.9691
1372	7.288	0.6652	B_U	0.9691
1364	7.332	3.455	B_U	0.9691
1357	7.37	9.43	B_U	0.9691
1355	7.378	0	A_G	0.9691
1347	7.421	0	A_G	0.9691
1343	7.444	3.067	B_U	0.9691
1338	7.475	29	B_U	0.9691
1336	7.487	0	A_G	0.9691
1322	7.564	20.53	B_U	0.9691
1320	7.574	0	A_G	0.9691
1320	7.577	36.13	B_U	0.9691
1317	7.594	0	A_G	0.9691
1306	7.66	0	A_G	0.9691
1295	7.72	241.7	B_U	0.9691
1290	7.754	107.4	B_U	0.9691
1289	7.756	0	A_G	0.9691
1281	7.804	0	A_G	0.9691
1275	7.842	115.8	B_U	0.9691
1262	7.923	207.7	B_U	0.9691
1255	7.97	0	A_G	0.9691
1247	8.02	7.592	B_U	0.9691
1234	8.102	0	A_G	0.9691
1229	8.134	6.786	B_U	0.9691
1205	8.298	0	A_G	0.9691
1201	8.33	23.09	B_U	0.9691
1194	8.372	0	A_G	0.9691
1188	8.417	28.94	B_U	0.9691
1184	8.446	44.5	B_U	0.9691
1181	8.47	0	A_G	0.9691
1178	8.492	0	A_G	0.9691
1173	8.523	71.14	B_U	0.9691
1168	8.56	0	A_G	0.9691
1153	8.674	1.052	B_U	0.9691
1152	8.683	76.22	B_U	0.9691
1148	8.714	0	A_G	0.9691
1127	8.875	0	A_G	0.9691
1123	8.904	22.07	B_U	0.9691
1119	8.935	0	A_G	0.9691
1107	9.034	0	A_G	0.9691
1092	9.154	9.453	B_U	0.9691
1088	9.193	0	A_G	0.9691
1080	9.263	3.278	B_U	0.9691
1076	9.297	0	A_G	0.9794
1047	9.552	0	A_G	0.9794
1037	9.643	0.473	B_U	0.9794
1009	9.906	7.781	B_U	0.9794
991.8	10.08	10.97	B_U	0.9794
968.8	10.32	10.34	B_U	0.9794
959.2	10.43	0	A_G	0.9794
946.4	10.57	0	A_G	0.9794
938.1	10.66	0	B_G	0.9794
937.9	10.66	0.0102	A_U	0.9794
933.4	10.71	43.03	B_U	0.9794
921.5	10.85	0	B_G	0.9794
921.5	10.85	0.2248	A_U	0.9794
914.8	10.93	0	A_G	0.9794
904	11.06	0	B_G	0.9794
903.9	11.06	2.986	A_U	0.9794
877.7	11.39	8.105	B_U	0.9794
862.2	11.6	0.2779	B_U	0.9794
860.7	11.62	0	B_G	0.9794
860.1	11.63	150.8	A_U	0.9794
849	11.78	1.39	A_U	0.9794
848.8	11.78	0	B_G	0.9794
827.8	12.08	0	A_G	0.9794
825.7	12.11	0	B_G	0.9794
822.9	12.15	11.8	A_U	0.9794
816.3	12.25	0	A_G	0.9794
811.1	12.33	23.37	B_U	0.9794
803.3	12.45	7.673	A_U	0.9794
796.3	12.56	0	B_G	0.9794
792.3	12.62	1.26	B_U	0.9794
791.5	12.63	0	B_G	0.9794
789.4	12.67	0.081	A_U	0.9794
786.1	12.72	0	A_G	0.9794
781.3	12.8	0	B_G	0.9794
774.3	12.91	43.97	A_U	0.9794
765	13.07	1.632	A_U	0.9794
763.3	13.1	0	A_G	0.9794
760.6	13.15	0	B_G	0.9794
753.6	13.27	0	A_G	0.9794
746.5	13.4	3.352	B_U	0.9794
738.1	13.55	0	A_G	0.9794
735.2	13.6	4.829	A_U	0.9794
732.8	13.65	0	B_G	0.9794
728.9	13.72	0	B_G	0.9794
727.5	13.75	0.0962	A_U	0.9794
722.3	13.85	28.94	A_U	0.9794
721.1	13.87	0	B_G	0.9794
704.5	14.19	3.47	A_U	0.9794
701.7	14.25	0	B_G	0.9794
691.9	14.45	1.611	B_U	0.9794
674.9	14.82	0	A_G	0.9794
671.8	14.88	3.329	A_U	0.9794
671.7	14.89	0	B_G	0.9794
651.5	15.35	0	A_G	0.9794
649.9	15.39	9.85	B_U	0.9794
644.3	15.52	0	B_G	0.9794
629.3	15.89	0.0333	A_U	0.9794
628.5	15.91	0.8289	B_U	0.9794
625.8	15.98	0	A_G	0.9794
620.9	16.1	0	A_G	0.9794
612.3	16.33	0	B_G	0.9794
610.6	16.38	5.643	B_U	0.9794
606.6	16.49	0	A_G	0.9794
603.7	16.56	0.135	A_U	0.9794
600.3	16.66	0	B_G	0.9794
594.9	16.81	0	B_G	0.9794
594.5	16.82	7.253	B_U	0.9794
589.1	16.98	0.4458	A_U	0.9794
579.8	17.25	0.0139	A_U	0.9794
572.1	17.48	0.2138	A_U	0.9794
568.7	17.58	0.1829	B_U	0.9794
568.3	17.6	0	B_G	0.9794
563.1	17.76	6.017	A_U	0.9794
558.8	17.9	0.481	A_U	0.9794
549.2	18.21	0	B_G	0.9794
548.2	18.24	0	A_G	0.9794
547.5	18.26	11.52	B_U	0.9794
539.2	18.55	0	A_U	0.9794
539.1	18.55	7.696	B_U	0.9794
529.3	18.89	0	B_G	0.9794
527.3	18.97	2.339	B_U	0.9794
526.7	18.98	0	A_G	0.9794
521.5	19.18	0	A_G	0.9794
519.7	19.24	0.1074	A_U	0.9794
494.5	20.22	0	B_G	0.9794
487.8	20.5	0	A_G	0.9794
480.4	20.82	3.757	B_U	0.9794
456.7	21.9	2.927	B_U	0.9794
442.5	22.6	0.5463	A_U	0.9794
431.1	23.2	0	A_G	0.9794
429.9	23.26	0	A_G	0.9794
417.6	23.95	0	B_G	0.9794
414.1	24.15	4.121	B_U	0.9794
402.4	24.85	0	B_G	0.9794
399.9	25.01	0.0074	A_U	0.9794
390.6	25.6	0.1364	A_U	0.9794
375.6	26.62	0	A_G	0.9794
371.9	26.89	0	B_G	0.9794
369.1	27.09	0	B_G	0.9794
354.5	28.21	0	B_G	0.9794
344.1	29.06	0	B_G	0.9794
342.9	29.16	0.411	B_U	0.9794
341.5	29.28	1.112	A_U	0.9794
333.1	30.03	0.1118	A_U	0.9794
323.4	30.92	8.352	B_U	0.9794
306.9	32.58	0	A_G	0.9794
295.7	33.82	0	B_G	0.9794
278.2	35.94	0	A_G	0.9794
277.1	36.09	0	B_G	0.9794
273.4	36.57	0.0296	A_U	0.9794
269.7	37.08	11.47	B_U	0.9794
249.5	40.08	0	B_G	0.9794
249.3	40.12	1.605	A_U	0.9794
245.6	40.71	0	A_G	0.9794
237.6	42.1	0.2133	A_U	0.9794
221.9	45.07	0	A_G	0.9794
202.3	49.43	12.77	B_U	0.9794
192.7	51.9	1.2	A_U	0.9794
190.4	52.53	0	B_G	0.9794
178.2	56.11	0.222	A_U	0.9794
148.4	67.4	0	B_G	0.9794
127.8	78.26	0.0595	A_U	0.9794
127.5	78.41	0	B_G	0.9794
118.8	84.19	0	B_G	0.9794
86.61	115.5	0.0114	A_U	0.9794
75.79	131.9	0	B_G	0.9794
56.29	177.6	0.5213	A_U	0.9794
49	204.1	0	B_G	0.9794
35.73	279.9	0.0106	A_U	0.9794
23.87	418.9	0.0277	A_U	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