NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3103	3.223	3.88	A'	0.9597
3090	3.236	0.922	A'	0.9597
3085	3.241	16.5	A'	0.9597
3085	3.242	2.61	A'	0.9597
3081	3.245	26.6	A'	0.9597
3080	3.247	36.5	A'	0.9597
3080	3.247	44.5	A'	0.9597
3079	3.248	9.16	A'	0.9597
3070	3.258	3.92	A'	0.9597
3070	3.258	2.4	A'	0.9597
3066	3.262	2.73	A'	0.9597
3065	3.262	1.12	A'	0.9597
3065	3.263	1.95	A'	0.9597
3064	3.264	3.64	A'	0.9597
3063	3.265	4.57	A'	0.9597
3061	3.267	7.41	A'	0.9597
3061	3.267	7.33	A'	0.9597
3060	3.268	3.68	A'	0.9597
1638	6.106	35.5	A'	0.9691
1624	6.158	49	A'	0.9691
1619	6.177	62.6	A'	0.9691
1616	6.189	60.9	A'	0.9691
1609	6.217	41	A'	0.9691
1605	6.231	3.22	A'	0.9691
1601	6.248	0.275	A'	0.9691
1596	6.264	28	A'	0.9691
1593	6.277	6.2	A'	0.9691
1586	6.306	8.33	A'	0.9691
1580	6.327	6.54	A'	0.9691
1568	6.376	2.4	A'	0.9691
1559	6.414	3.34	A'	0.9691
1558	6.416	11.2	A'	0.9691
1514	6.606	31.6	A'	0.9691
1509	6.625	9.44	A'	0.9691
1505	6.644	4.73	A'	0.9691
1500	6.668	4.08	A'	0.9691
1492	6.704	29.1	A'	0.9691
1486	6.73	10.3	A'	0.9691
1473	6.79	1.89	A'	0.9691
1469	6.807	10.3	A'	0.9691
1467	6.816	3.33	A'	0.9691
1462	6.838	1.33	A'	0.9691
1461	6.843	5.82	A'	0.9691
1455	6.873	10.3	A'	0.9691
1448	6.907	1.7	A'	0.9691
1428	7.001	1.45	A'	0.9691
1426	7.01	2.08	A'	0.9691
1416	7.061	19.5	A'	0.9691
1413	7.076	0.648	A'	0.9691
1408	7.101	0.235	A'	0.9691
1404	7.12	2.65	A'	0.9691
1403	7.127	9.27	A'	0.9691
1401	7.139	5.99	A'	0.9691
1399	7.149	6.99	A'	0.9691
1397	7.16	9.4	A'	0.9691
1393	7.18	6.33	A'	0.9691
1387	7.208	0.748	A'	0.9691
1381	7.242	15.3	A'	0.9691
1374	7.278	5.97	A'	0.9691
1364	7.329	5.41	A'	0.9691
1362	7.342	2.67	A'	0.9691
1353	7.39	2.85	A'	0.9691
1350	7.409	16.2	A'	0.9691
1336	7.483	70	A'	0.9691
1324	7.55	7.31	A'	0.9691
1319	7.582	5.56	A'	0.9691
1306	7.655	1.98	A'	0.9691
1303	7.673	1.65	A'	0.9691
1293	7.734	45.5	A'	0.9691
1288	7.763	31.4	A'	0.9691
1282	7.8	11.4	A'	0.9691
1275	7.844	5.17	A'	0.9691
1273	7.857	27.2	A'	0.9691
1270	7.872	17.2	A'	0.9691
1263	7.917	15.2	A'	0.9691
1258	7.952	6.19	A'	0.9691
1225	8.16	6.49	A'	0.9691
1221	8.189	1.51	A'	0.9691
1203	8.314	0.996	A'	0.9691
1198	8.346	0.72	A'	0.9691
1190	8.406	1.49	A'	0.9691
1188	8.416	0.182	A'	0.9691
1180	8.478	10	A'	0.9691
1177	8.499	10.1	A'	0.9691
1162	8.604	16.5	A'	0.9691
1161	8.611	15.6	A'	0.9691
1152	8.684	0.43	A'	0.9691
1150	8.694	3.06	A'	0.9691
1146	8.73	9.89	A'	0.9691
1123	8.909	0.16	A'	0.9691
1112	8.997	0.414	A'	0.9691
1111	9.003	0.139	A'	0.9691
1095	9.131	0.0401	A'	0.9691
1081	9.25	0.597	A'	0.9691
1032	9.688	4.46	A'	0.9794
1032	9.689	1.7	A'	0.9794
997.5	10.02	5.19	A'	0.9794
994.3	10.06	7.63	A'	0.9794
992.3	10.08	0.364	A'	0.9794
984.7	10.16	0.606	A'	0.9794
982.2	10.18	0.734	A'	0.9794
974.4	10.26	0.331	A"	0.9794
973	10.28	0.0719	A"	0.9794
970.8	10.3	0.156	A"	0.9794
969.1	10.32	0.0008	A"	0.9794
967	10.34	0.303	A"	0.9794
964.9	10.36	0.0004	A"	0.9794
906.1	11.04	144	A"	0.9794
900.3	11.11	2.24	A"	0.9794
896.6	11.15	44	A"	0.9794
888.5	11.26	0	A"	0.9794
886	11.29	8.36	A"	0.9794
878.7	11.38	0.0335	A'	0.9794
875.5	11.42	4.14	A"	0.9794
857.2	11.67	0.169	A'	0.9794
835.1	11.97	5.11	A'	0.9794
832.9	12.01	5.38	A'	0.9794
831.4	12.03	0.535	A'	0.9794
830.3	12.04	0.22	A'	0.9794
828.9	12.06	0.0275	A"	0.9794
825.1	12.12	0.343	A'	0.9794
818.6	12.22	0.0032	A"	0.9794
817.2	12.24	0.0319	A"	0.9794
815.4	12.26	0.808	A'	0.9794
799.4	12.51	0.0246	A"	0.9794
797.5	12.54	1.79	A"	0.9794
788.1	12.69	37.6	A"	0.9794
753.5	13.27	0.107	A'	0.9794
752.3	13.29	0.0049	A'	0.9794
750	13.33	0.0026	A"	0.9794
748.8	13.35	0.0021	A"	0.9794
745.4	13.42	0.0076	A"	0.9794
744	13.44	0.0334	A"	0.9794
743.1	13.46	0.317	A'	0.9794
740.2	13.51	0.0012	A"	0.9794
737	13.57	0.192	A"	0.9794
712.7	14.03	12.4	A"	0.9794
710.5	14.08	0.0343	A'	0.9794
686.4	14.57	0.0077	A"	0.9794
684.1	14.62	0.0001	A"	0.9794
649.1	15.41	0.657	A'	0.9794
648.4	15.42	1.4	A'	0.9794
646.6	15.47	0.951	A'	0.9794
645.8	15.49	2.07	A'	0.9794
636.8	15.7	0.0016	A"	0.9794
628.3	15.92	0.001	A"	0.9794
625.1	16	0.111	A'	0.9794
619.2	16.15	0.133	A'	0.9794
616.7	16.22	0.197	A'	0.9794
614.7	16.27	0.003	A"	0.9794
610.1	16.39	0.0473	A"	0.9794
606.8	16.48	0.171	A"	0.9794
601.5	16.62	0	A"	0.9794
596.8	16.76	0.215	A"	0.9794
593.1	16.86	0.528	A'	0.9794
591.4	16.91	0.396	A'	0.9794
587.2	17.03	0.0176	A"	0.9794
570.6	17.53	1.33	A"	0.9794
566.8	17.64	13.8	A"	0.9794
564.8	17.71	1.58	A'	0.9794
563.9	17.73	0.77	A'	0.9794
562.6	17.77	1.94	A"	0.9794
559.1	17.89	1.68	A"	0.9794
531.5	18.81	0.557	A'	0.9794
531.4	18.82	0.419	A"	0.9794
528.6	18.92	0.0685	A"	0.9794
527.2	18.97	0.0088	A'	0.9794
497	20.12	2.36	A'	0.9794
496.1	20.16	2.88	A'	0.9794
488.3	20.48	0.0531	A'	0.9794
482.5	20.73	0.109	A'	0.9794
464.8	21.51	0.318	A'	0.9794
463.7	21.57	0.374	A'	0.9794
457.5	21.86	0.0095	A"	0.9794
449	22.27	0.0001	A"	0.9794
441.4	22.66	0.0549	A"	0.9794
435.1	22.98	0.0303	A"	0.9794
394	25.38	0.0033	A"	0.9794
391.1	25.57	0.0121	A"	0.9794
386.5	25.87	0.0979	A'	0.9794
383.2	26.1	0.0001	A"	0.9794
378.5	26.42	0.0012	A"	0.9794
372.8	26.82	0	A"	0.9794
372.3	26.86	0.043	A'	0.9794
372.1	26.88	0.0261	A'	0.9794
344.9	28.99	0.0084	A"	0.9794
342.6	29.19	0.0184	A"	0.9794
340	29.42	0.0563	A'	0.9794
324.7	30.8	0.0037	A'	0.9794
299.9	33.35	0.0025	A"	0.9794
292.2	34.22	0.134	A"	0.9794
285.1	35.08	0.339	A"	0.9794
265.9	37.61	4.11	A'	0.9794
265.2	37.71	4.65	A'	0.9794
249.9	40.02	0.053	A'	0.9794
248.8	40.2	0.778	A'	0.9794
236.9	42.21	0.0015	A"	0.9794
232.4	43.02	0.0362	A"	0.9794
228.9	43.68	5.48	A"	0.9794
211.7	47.24	0.124	A"	0.9794
210.4	47.52	0.136	A"	0.9794
141.9	70.47	0.001	A"	0.9794
140	71.44	0.0294	A"	0.9794
133.3	75.04	0.0001	A"	0.9794
128.7	77.71	0.0002	A"	0.9794
98.85	101.2	0.0064	A"	0.9794
73.67	135.7	0.0391	A"	0.9794
56.45	177.2	3.58	A"	0.9794
39.15	255.4	0.006	A"	0.9794
38.77	257.9	0.0767	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine
# pop=r g gfprint

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