NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3076	3.251	0	A_G	0.9597
3076	3.251	278.8	B_U	0.9597
3067	3.26	0	A_G	0.9597
3067	3.26	116.4	B_U	0.9597
3062	3.266	41.09	B_U	0.9597
3062	3.266	0	A_G	0.9597
3054	3.274	20.88	B_U	0.9597
3054	3.274	0	A_G	0.9597
3053	3.276	0	A_G	0.9597
3053	3.276	82.54	B_U	0.9597
3052	3.277	66.53	B_U	0.9597
3051	3.277	0	A_G	0.9597
3050	3.278	0	A_G	0.9597
3050	3.279	24.54	B_U	0.9597
3049	3.28	0.294	B_U	0.9597
3049	3.28	0	A_G	0.9597
3047	3.281	0	A_G	0.9597
3047	3.281	9.27	B_U	0.9597
3047	3.282	0.1561	B_U	0.9597
3047	3.282	0	A_G	0.9597
1628	6.142	0	A_G	0.9691
1628	6.144	4.158	B_U	0.9691
1613	6.198	17.38	B_U	0.9691
1613	6.2	0	A_G	0.9691
1594	6.275	1.749	B_U	0.9691
1593	6.277	0	A_G	0.9691
1582	6.323	0	A_G	0.9691
1580	6.33	43.22	B_U	0.9691
1576	6.346	6.062	B_U	0.9691
1567	6.382	0	A_G	0.9691
1564	6.396	0	A_G	0.9691
1555	6.429	0	A_G	0.9691
1555	6.43	3.841	B_U	0.9691
1551	6.445	23.87	B_U	0.9691
1538	6.502	0	A_G	0.9691
1535	6.513	37.61	B_U	0.9691
1531	6.533	0	A_G	0.9691
1507	6.635	7.145	B_U	0.9691
1506	6.639	0	A_G	0.9691
1503	6.652	26.51	B_U	0.9691
1479	6.759	0	A_G	0.9691
1476	6.777	0	A_G	0.9691
1472	6.791	0	A_G	0.9691
1472	6.794	9.117	B_U	0.9691
1460	6.851	27.9	B_U	0.9691
1455	6.872	0.3777	B_U	0.9691
1454	6.878	0	A_G	0.9691
1444	6.926	23.37	B_U	0.9691
1434	6.973	0	A_G	0.9691
1427	7.006	6.359	B_U	0.9691
1423	7.025	0	A_G	0.9691
1420	7.04	7.857	B_U	0.9691
1420	7.041	0	A_G	0.9691
1410	7.091	22.96	B_U	0.9691
1403	7.13	11.54	B_U	0.9691
1400	7.144	0	A_G	0.9691
1396	7.163	11.58	B_U	0.9691
1395	7.167	0	A_G	0.9691
1390	7.195	2.444	B_U	0.9691
1389	7.2	0	A_G	0.9691
1383	7.23	0	A_G	0.9691
1381	7.239	3.432	B_U	0.9691
1378	7.259	0	A_G	0.9691
1368	7.309	0	A_G	0.9691
1367	7.316	2.263	B_U	0.9691
1359	7.358	0	A_G	0.9691
1356	7.376	1.648	B_U	0.9691
1351	7.402	7.054	B_U	0.9691
1341	7.455	0	A_G	0.9691
1340	7.463	16.88	B_U	0.9691
1328	7.529	0	A_G	0.9691
1327	7.537	1.012	B_U	0.9691
1322	7.562	0	A_G	0.9691
1313	7.615	4.974	B_U	0.9691
1310	7.635	0	A_G	0.9691
1297	7.711	0	A_G	0.9691
1294	7.727	0.4054	B_U	0.9691
1279	7.816	6.016	B_U	0.9691
1269	7.882	0	A_G	0.9691
1246	8.023	0.4183	B_U	0.9691
1234	8.105	0	A_G	0.9691
1227	8.151	5.827	B_U	0.9691
1207	8.288	0	A_G	0.9691
1197	8.353	0	A_G	0.9691
1195	8.367	7.857	B_U	0.9691
1193	8.383	0	A_G	0.9691
1185	8.437	6.696	B_U	0.9691
1185	8.437	0	A_G	0.9691
1179	8.481	0	A_G	0.9691
1178	8.486	9.659	B_U	0.9691
1176	8.501	3.307	B_U	0.9691
1169	8.551	24.73	B_U	0.9691
1167	8.572	0	A_G	0.9691
1164	8.594	0	A_G	0.9691
1156	8.652	6.42	B_U	0.9691
1143	8.752	0	A_G	0.9691
1131	8.842	5.722	B_U	0.9691
1100	9.087	7.29	B_U	0.9691
1098	9.109	0	A_G	0.9691
1082	9.241	0	A_G	0.9794
1080	9.256	1.741	B_U	0.9691
1076	9.295	0.7808	B_U	0.9794
1075	9.303	0	A_G	0.9794
1057	9.46	0.5435	B_U	0.9794
1038	9.637	0	A_G	0.9794
1016	9.847	8.864	B_U	0.9794
972	10.29	0.9026	B_U	0.9794
969	10.32	0	A_G	0.9794
957	10.45	0	B_G	0.9794
956.7	10.45	0.0169	A_U	0.9794
951.5	10.51	2.455	A_U	0.9794
951.5	10.51	0	B_G	0.9794
945.7	10.57	0	A_G	0.9794
901.6	11.09	12	B_U	0.9794
900.9	11.1	0	A_G	0.9794
892.6	11.2	0	B_G	0.9794
892.5	11.2	190.5	A_U	0.9794
888.5	11.26	7.715	A_U	0.9794
887.8	11.26	0	B_G	0.9794
877.6	11.4	23.28	B_U	0.9794
876.9	11.4	0	B_G	0.9794
870.7	11.48	3.479	A_U	0.9794
865.9	11.55	0	A_G	0.9794
863.5	11.58	1.363	A_U	0.9794
854.7	11.7	0	B_G	0.9794
843.9	11.85	0	B_G	0.9794
835	11.98	2.078	A_U	0.9794
823.3	12.15	11.39	A_U	0.9794
823	12.15	19.48	B_U	0.9794
822.4	12.16	0	A_G	0.9794
820.1	12.19	1.275	B_U	0.9794
816.7	12.24	0	B_G	0.9794
801.6	12.47	0	A_G	0.9794
791.1	12.64	0	B_G	0.9794
786.6	12.71	13.31	A_U	0.9794
779.4	12.83	3.124	A_U	0.9794
776.9	12.87	0	B_G	0.9794
766.2	13.05	1.118	B_U	0.9794
756.5	13.22	0	A_G	0.9794
747.1	13.38	0	A_G	0.9794
746.7	13.39	33.54	A_U	0.9794
745.5	13.41	0	B_G	0.9794
738.2	13.55	14.05	B_U	0.9794
720.3	13.88	0	B_G	0.9794
715.9	13.97	0.6537	A_U	0.9794
715.4	13.98	0	A_G	0.9794
713.4	14.02	0	B_G	0.9794
710.2	14.08	0.6195	A_U	0.9794
691	14.47	0	B_G	0.9794
689	14.51	2.02	A_U	0.9794
684.5	14.61	0	B_G	0.9794
680.5	14.69	2.531	A_U	0.9794
679.6	14.71	4.009	B_U	0.9794
671.9	14.88	0	A_G	0.9794
660.7	15.14	6.298	B_U	0.9794
653.2	15.31	0	B_G	0.9794
639.6	15.63	1.72	B_U	0.9794
634.1	15.77	2.509	A_U	0.9794
632.3	15.81	0	A_G	0.9794
629.7	15.88	0.5049	B_U	0.9794
618.6	16.17	0	A_G	0.9794
607	16.47	0	B_G	0.9794
602.4	16.6	0.0414	B_U	0.9794
597.9	16.73	0	B_G	0.9794
595.9	16.78	5.298	A_U	0.9794
592.4	16.88	0	A_G	0.9794
590.8	16.93	0.7272	A_U	0.9794
587.6	17.02	10.62	B_U	0.9794
584.9	17.1	0.3681	A_U	0.9794
583.6	17.14	0	B_G	0.9794
571.6	17.49	0.0601	A_U	0.9794
570.7	17.52	0	B_G	0.9794
557.2	17.95	0	A_G	0.9794
554.1	18.05	0.8001	B_U	0.9794
552.2	18.11	2.932	A_U	0.9794
550.1	18.18	0	B_G	0.9794
546.9	18.28	11.81	B_U	0.9794
536.4	18.64	0.1628	A_U	0.9794
533.3	18.75	0	A_G	0.9794
528.8	18.91	1.182	B_U	0.9794
528.4	18.93	0.0256	A_U	0.9794
518.5	19.29	0	B_G	0.9794
513.1	19.49	0	A_G	0.9794
503.6	19.86	0	A_G	0.9794
494.8	20.21	0	B_G	0.9794
479.2	20.87	0.5332	B_U	0.9794
468.3	21.36	0	A_G	0.9794
440.8	22.68	5.085	B_U	0.9794
437.2	22.87	0.6092	A_U	0.9794
428.8	23.32	0	A_G	0.9794
422.6	23.66	0.8135	B_U	0.9794
401.7	24.9	0.1686	A_U	0.9794
393.1	25.44	0.1258	A_U	0.9794
393	25.44	0	B_G	0.9794
392.4	25.48	0	B_G	0.9794
373.7	26.76	0	B_G	0.9794
369.5	27.06	0	A_G	0.9794
362.3	27.6	0	B_G	0.9794
345.2	28.97	0	B_G	0.9794
341.3	29.3	23.88	B_U	0.9794
340.8	29.34	0.0406	A_U	0.9794
336.1	29.75	0.1335	A_U	0.9794
329.4	30.35	0	A_G	0.9794
323.2	30.94	2.809	B_U	0.9794
320.3	31.22	0	B_G	0.9794
319.7	31.28	3.861	A_U	0.9794
301	33.22	1.812	B_U	0.9794
291.4	34.31	0	B_G	0.9794
271.1	36.89	0	A_G	0.9794
254.7	39.26	0.8443	A_U	0.9794
251.4	39.78	0	B_G	0.9794
242.8	41.19	0.073	A_U	0.9794
241.1	41.48	0	A_G	0.9794
218.7	45.73	1.208	A_U	0.9794
208.9	47.86	0	A_G	0.9794
191.6	52.18	0	B_G	0.9794
188.3	53.1	0.399	A_U	0.9794
167	59.89	0	B_G	0.9794
164	60.97	0	B_G	0.9794
161	62.12	2.064	B_U	0.9794
125.4	79.74	0.0162	A_U	0.9794
121.5	82.32	0	B_G	0.9794
103.1	97.01	0.0253	A_U	0.9794
77.22	129.5	0	B_G	0.9794
65.69	152.2	1.772	A_U	0.9794
54.4	183.8	0	B_G	0.9794
41.13	243.1	0.1141	A_U	0.9794
22.44	445.5	0.1238	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