NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3093	3.234	66.9	A₁	0.9597
3090	3.236	36.9	B₂	0.9597
3065	3.262	0.0454	A₁	0.9597
3062	3.265	8.8	B₂	0.9597
3057	3.271	121	A₁	0.9597
3051	3.278	113	A₁	0.9597
3050	3.278	357	B₂	0.9597
3050	3.279	99.3	A₁	0.9597
3049	3.279	6.86	B₂	0.9597
3049	3.28	17.2	A₁	0.9597
3042	3.287	5.38	B₂	0.9597
3035	3.295	1.44	A₁	0.9597
3035	3.295	19.5	B₂	0.9597
3032	3.298	13.2	B₂	0.9597
3031	3.3	86.1	A₁	0.9597
3029	3.301	1.29	B₂	0.9597
3029	3.301	8.98	A₁	0.9597
3029	3.302	2.22	B₂	0.9597
3027	3.303	4.84	A₁	0.9597
3027	3.304	0.913	B₂	0.9597
1618	6.18	4.78	A₁	0.9691
1608	6.219	8.89	B₂	0.9691
1605	6.231	12.6	A₁	0.9691
1598	6.256	32.8	B₂	0.9691
1596	6.265	39.4	B₂	0.9691
1594	6.274	54.9	A₁	0.9691
1587	6.303	326	B₂	0.9691
1581	6.326	195	A₁	0.9691
1571	6.366	9.05	A₁	0.9691
1571	6.366	1.23	B₂	0.9691
1565	6.389	0.973	B₂	0.9691
1562	6.403	6.17	A₁	0.9691
1550	6.452	3.38	A₁	0.9691
1541	6.491	0.534	B₂	0.9691
1512	6.613	1.26	A₁	0.9691
1502	6.659	13.1	B₂	0.9691
1500	6.667	0.228	A₁	0.9691
1490	6.712	0.847	B₂	0.9691
1488	6.721	77.3	A₁	0.9691
1486	6.731	37.3	B₂	0.9691
1474	6.784	11.8	A₁	0.9691
1469	6.81	7.52	B₂	0.9691
1466	6.821	16.6	A₁	0.9691
1457	6.864	0.0193	B₂	0.9691
1452	6.888	1.43	B₂	0.9691
1450	6.899	42.4	A₁	0.9691
1444	6.927	0.792	A₁	0.9691
1430	6.994	34.8	B₂	0.9691
1429	6.997	71.7	B₂	0.9691
1428	7.001	5.79	A₁	0.9691
1417	7.058	18.7	B₂	0.9691
1410	7.095	33.2	A₁	0.9691
1405	7.117	2.93	B₂	0.9691
1396	7.163	1.05	A₁	0.9691
1393	7.181	8.11	B₂	0.9691
1388	7.207	16.7	A₁	0.9691
1387	7.211	2.69	B₂	0.9691
1384	7.223	2.1	A₁	0.9691
1379	7.253	55.9	A₁	0.9691
1378	7.256	14	B₂	0.9691
1375	7.271	63.2	A₁	0.9691
1373	7.284	1.91	B₂	0.9691
1365	7.327	11.8	B₂	0.9691
1364	7.33	1.02	A₁	0.9691
1349	7.414	15	A₁	0.9691
1342	7.452	0.0009	A₁	0.9691
1340	7.46	255	B₂	0.9691
1332	7.508	66.1	A₁	0.9691
1330	7.52	32.2	B₂	0.9691
1311	7.627	283	A₁	0.9691
1307	7.649	5.46	B₂	0.9691
1302	7.682	235	A₁	0.9691
1295	7.721	26.8	B₂	0.9691
1295	7.722	39.8	A₁	0.9691
1277	7.831	13.5	A₁	0.9691
1274	7.847	1.63	B₂	0.9691
1270	7.872	18.7	A₁	0.9691
1269	7.88	167	A₁	0.9691
1266	7.898	157	B₂	0.9691
1256	7.959	11.2	A₁	0.9691
1254	7.974	207	B₂	0.9691
1245	8.032	69.8	B₂	0.9691
1242	8.054	48.5	A₁	0.9691
1217	8.218	4.56	B₂	0.9691
1204	8.306	1.63	A₁	0.9691
1202	8.32	3.69	B₂	0.9691
1185	8.44	1.64	A₁	0.9691
1182	8.459	78.4	B₂	0.9691
1175	8.508	12.8	A₁	0.9691
1164	8.591	1.3	A₁	0.9691
1155	8.657	0.188	B₂	0.9691
1154	8.665	17.8	A₁	0.9691
1147	8.721	152	B₂	0.9691
1145	8.732	0.665	A₁	0.9691
1132	8.837	0.027	A₁	0.9691
1120	8.925	0.0842	B₂	0.9691
1111	9.001	0.366	A₁	0.9691
1102	9.077	2.24	B₂	0.9691
1095	9.132	0.0862	A₁	0.9691
1080	9.258	0.108	B₂	0.9691
1066	9.379	8.46	A₁	0.9794
1054	9.491	3.78	A₁	0.9794
1050	9.528	0.0125	B₂	0.9794
1018	9.824	3.14	A₁	0.9794
1003	9.975	73.8	B₂	0.9794
991.5	10.09	12.9	B₂	0.9794
987	10.13	0.0003	A₁	0.9794
986.7	10.13	0.166	B₂	0.9794
973.8	10.27	80	B₂	0.9794
935.6	10.69	0	A₂	0.9794
933.9	10.71	0	A₂	0.9794
917.7	10.9	0	A₂	0.9794
917.5	10.9	0.537	B₁	0.9794
915.4	10.92	0.0091	B₁	0.9794
915.1	10.93	0	A₂	0.9794
911.3	10.97	11.6	B₂	0.9794
908.2	11.01	5.33	A₁	0.9794
898.9	11.12	5.27	B₁	0.9794
860.6	11.62	82	B₁	0.9794
855.4	11.69	0.266	B₂	0.9794
850.8	11.75	0.18	B₂	0.9794
849.7	11.77	0	A₂	0.9794
847.7	11.8	0	A₂	0.9794
835.2	11.97	99.5	B₁	0.9794
831	12.03	0.006	A₁	0.9794
830.2	12.05	0	A₂	0.9794
829.5	12.06	0.861	B₂	0.9794
826.6	12.1	0.0786	A₁	0.9794
821.1	12.18	0	A₂	0.9794
819.3	12.21	3.61	B₁	0.9794
818.2	12.22	3.99	A₁	0.9794
797.7	12.54	0.334	B₁	0.9794
794	12.6	0	A₂	0.9794
789.4	12.67	1.28	A₁	0.9794
780.8	12.81	3.31	B₁	0.9794
778	12.85	0.0581	B₂	0.9794
766	13.06	0	A₂	0.9794
760.2	13.15	6.62	B₁	0.9794
747.8	13.37	0.0004	B₂	0.9794
746.2	13.4	33.3	B₁	0.9794
745.1	13.42	0	A₂	0.9794
743.6	13.45	0	A₂	0.9794
739.7	13.52	0.117	B₁	0.9794
735.5	13.6	0.0903	B₁	0.9794
733.5	13.63	0	A₂	0.9794
731.7	13.67	0.0443	A₁	0.9794
730.5	13.69	0	A₂	0.9794
721.4	13.86	0.0076	B₂	0.9794
707.9	14.13	2.55	B₁	0.9794
692.9	14.43	0	A₂	0.9794
685.5	14.59	2.02	B₂	0.9794
680.4	14.7	2.83	B₁	0.9794
670.7	14.91	0	A₂	0.9794
650.9	15.36	10.5	B₂	0.9794
648.1	15.43	0.398	A₁	0.9794
646.3	15.47	6.83	A₁	0.9794
644.5	15.52	0.69	B₂	0.9794
636.6	15.71	0.847	A₁	0.9794
629.2	15.89	5.58	B₁	0.9794
622.9	16.05	0	A₂	0.9794
619.3	16.15	1.31	A₁	0.9794
607.8	16.45	8.49	B₂	0.9794
606.3	16.49	0.0072	A₁	0.9794
601.4	16.63	0	A₂	0.9794
600.8	16.65	1.12	B₁	0.9794
597.9	16.72	0	A₂	0.9794
594.5	16.82	0.0203	B₁	0.9794
592.4	16.88	0	A₂	0.9794
589	16.98	0.0084	B₁	0.9794
584.8	17.1	1.67	A₁	0.9794
570	17.54	0.318	B₂	0.9794
566	17.67	6.19	B₁	0.9794
563.9	17.73	0	A₂	0.9794
563.1	17.76	1.44	B₂	0.9794
559.7	17.87	2.2	B₁	0.9794
559.2	17.88	0	A₂	0.9794
547	18.28	0.0398	B₂	0.9794
533.8	18.74	1.24	A₁	0.9794
533.1	18.76	0	A₂	0.9794
531	18.83	0.758	B₁	0.9794
523.6	19.1	10.2	A₁	0.9794
509.6	19.62	1.04	B₂	0.9794
485.8	20.58	0.121	B₂	0.9794
482.2	20.74	1.93	A₁	0.9794
476.4	20.99	3.31	B₂	0.9794
471.1	21.23	0	A₂	0.9794
463.8	21.56	2.04	B₁	0.9794
450	22.22	0	A₂	0.9794
432.8	23.11	1.64	B₂	0.9794
432.7	23.11	0.0009	B₁	0.9794
426.3	23.46	3.49	A₁	0.9794
414.5	24.13	0.0209	B₂	0.9794
412.5	24.24	0	A₂	0.9794
392.6	25.47	0	A₂	0.9794
386.1	25.9	0.003	B₁	0.9794
383.4	26.08	0	A₂	0.9794
371.6	26.91	0.0173	B₁	0.9794
370.5	26.99	0.0863	A₁	0.9794
367.6	27.2	6.84	B₂	0.9794
367.1	27.24	0	A₂	0.9794
358.6	27.88	0	A₂	0.9794
348.5	28.7	0.0398	B₁	0.9794
332.3	30.1	0.688	A₁	0.9794
318.7	31.37	0	A₂	0.9794
299	33.45	0.0152	B₁	0.9794
298.4	33.51	1.32	A₁	0.9794
286.4	34.91	30.5	B₂	0.9794
279.4	35.79	0.0622	B₁	0.9794
263.7	37.93	4.9	A₁	0.9794
251.4	39.78	0.53	B₁	0.9794
237.8	42.05	0	A₂	0.9794
236.6	42.27	1.43	B₂	0.9794
230.1	43.46	1.71	B₁	0.9794
224.2	44.61	0	A₂	0.9794
223.3	44.77	0.173	A₁	0.9794
210	47.63	0.408	B₁	0.9794
173.2	57.73	0.544	B₁	0.9794
169.1	59.15	6.19	B₂	0.9794
153.8	65.04	0	A₂	0.9794
133.1	75.15	0.0119	B₁	0.9794
131.4	76.13	0	A₂	0.9794
105.3	94.95	0	A₂	0.9794
95.69	104.5	0.0034	B₁	0.9794
62.57	159.8	0	A₂	0.9794
58.16	171.9	0.332	B₁	0.9794
51.21	195.3	0.108	B₁	0.9794
36.27	275.7	0	A₂	0.9794
19.76	506.2	0.0564	B₁	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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