NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3149	3.176	19.78	A₁	0.9595
3121	3.204	15.38	A₁	0.9595
3121	3.205	143.5	B₂	0.9595
3119	3.206	58.09	A₁	0.9595
3117	3.208	1.166	B₂	0.9595
3111	3.214	5.215	A₁	0.9595
3111	3.215	10.7	B₂	0.9595
3101	3.225	0.0006	B₂	0.9595
3100	3.226	5.402	A₁	0.9595
3098	3.228	13.85	B₂	0.9595
3097	3.228	17.91	A₁	0.9595
3095	3.231	13.68	A₁	0.9595
3094	3.232	5.866	B₂	0.9595
3087	3.24	1.648	B₂	0.9595
3087	3.24	3.269	A₁	0.9595
3075	3.252	28.39	B₂	0.9595
3074	3.253	57.59	A₁	0.9595
3066	3.262	47	A₁	0.9595
3064	3.263	35.9	B₂	0.9595
3064	3.264	0.2154	A₁	0.9595
3059	3.269	2.963	B₂	0.9595
3059	3.269	0.5184	A₁	0.9595
1591	6.285	1.782	B₂	0.9523
1589	6.293	0.0001	A₁	0.9523
1585	6.311	8.445	B₂	0.9523
1582	6.321	0	A₁	0.9523
1581	6.326	0.6611	A₁	0.9523
1576	6.346	9.875	B₂	0.9523
1575	6.348	15.69	A₁	0.9523
1572	6.36	0.2047	B₂	0.9523
1568	6.378	0.2545	A₁	0.9523
1567	6.383	8.207	B₂	0.9523
1561	6.407	2.097	A₁	0.9523
1559	6.414	0.0536	B₂	0.9523
1547	6.466	1.67	A₁	0.9523
1541	6.49	0.013	B₂	0.9523
1530	6.538	0.0005	A₁	0.9523
1525	6.556	0.0596	B₂	0.9523
1510	6.623	4.133	B₂	0.9523
1507	6.635	10.08	A₁	0.9523
1488	6.723	1.277	B₂	0.9523
1483	6.745	32.26	A₁	0.9523
1475	6.78	14.15	B₂	0.9523
1474	6.785	0.5642	A₁	0.9523
1461	6.847	13.33	B₂	0.9523
1457	6.864	0.0212	B₂	0.9523
1451	6.893	0.0212	A₁	0.9523
1444	6.923	7.903	A₁	0.9523
1438	6.952	0.1172	B₂	0.9523
1427	7.005	8.358	A₁	0.9523
1414	7.072	0.0245	B₂	0.9523
1407	7.106	0.3645	B₂	0.9523
1405	7.117	1.863	A₁	0.9523
1389	7.2	16.61	A₁	0.9523
1380	7.246	5.453	B₂	0.9523
1376	7.266	2.419	A₁	0.9523
1368	7.308	22.6	A₁	0.9523
1356	7.377	8.315	A₁	0.9523
1355	7.381	14.44	B₂	0.9523
1351	7.404	0.2597	B₂	0.9523
1347	7.424	27.62	B₂	0.9523
1341	7.456	7.957	A₁	0.9523
1326	7.54	2.071	A₁	0.9523
1324	7.554	1.119	A₁	0.9523
1323	7.559	0.3	B₂	0.9523
1321	7.569	3.951	B₂	0.9523
1320	7.577	1.152	B₂	0.9523
1319	7.583	0.2166	A₁	0.9523
1313	7.619	1.112	B₂	0.9523
1309	7.64	0.2191	A₁	0.9523
1295	7.723	1.705	B₂	0.9523
1289	7.756	3.519	A₁	0.9523
1283	7.795	6.303	B₂	0.9523
1277	7.833	0.1931	A₁	0.9523
1265	7.903	3.485	B₂	0.9523
1264	7.912	1.595	A₁	0.9523
1255	7.969	1.945	B₂	0.9523
1253	7.983	0.0287	A₁	0.9523
1244	8.041	3.082	B₂	0.9523
1242	8.051	2.417	A₁	0.9523
1236	8.089	0.0566	B₂	0.9523
1232	8.117	1.399	B₂	0.9523
1230	8.128	0.4514	A₁	0.9523
1215	8.229	0.2472	B₂	0.9523
1207	8.284	0.0889	B₂	0.9523
1193	8.385	0.18	B₂	0.9523
1189	8.407	0.2251	A₁	0.9523
1187	8.426	4.024	A₁	0.9523
1182	8.464	1.139	B₂	0.9523
1173	8.528	0.0907	B₂	0.9523
1166	8.58	0.0824	A₁	0.9523
1137	8.795	0.495	B₂	0.9523
1135	8.807	4.668	A₁	0.9523
1129	8.856	4.302	A₁	0.9523
1125	8.889	0.0008	B₂	0.9523
1100	9.087	0.1137	A₁	0.9523
1096	9.126	4.359	B₂	0.9523
1095	9.134	1.149	A₁	0.9523
1077	9.284	5.844	A₁	0.9523
1077	9.285	0.2118	B₂	0.9523
1066	9.382	0.0655	A₁	0.9523
1060	9.432	3.216	B₂	0.9523
1050	9.521	2.785	A₁	0.9563
1044	9.581	1.351	B₂	0.9563
1009	9.911	0.0604	A₁	0.9563
1000	9.995	0.0004	A₁	0.9563
994.9	10.05	3.287	A₁	0.9563
981.8	10.19	0.0067	B₁	0.9563
981.1	10.19	0	A₂	0.9563
973.1	10.28	0.7466	B₁	0.9563
968.8	10.32	0	A₂	0.9563
963.6	10.38	0.0035	B₁	0.9563
945.1	10.58	0.8962	B₁	0.9563
944.2	10.59	0	A₂	0.9563
943.5	10.6	0.2969	B₂	0.9563
932.4	10.72	1.489	B₁	0.9563
930.2	10.75	0	A₂	0.9563
921.2	10.85	0.1985	A₁	0.9563
913.5	10.95	0.1119	B₂	0.9563
892.4	11.21	0	A₂	0.9563
883.1	11.32	0	B₁	0.9563
876	11.42	0	A₂	0.9563
857.7	11.66	1.494	B₁	0.9563
857.1	11.67	2.713	A₁	0.9563
854.2	11.71	0.6714	B₂	0.9563
853.9	11.71	0	A₂	0.9563
853.9	11.71	6.612	B₁	0.9563
845.3	11.83	0.0993	B₂	0.9563
832.3	12.01	0.1315	A₁	0.9563
831.8	12.02	0.0966	B₁	0.9563
818.7	12.21	0	A₂	0.9563
812.5	12.31	37.12	B₁	0.9563
807.2	12.39	0.0605	B₂	0.9563
802.7	12.46	0	A₂	0.9563
799.6	12.51	0.0057	B₂	0.9563
789.5	12.67	33.51	B₁	0.9563
774.5	12.91	68.82	B₁	0.9563
773.5	12.93	2.558	A₁	0.9563
771.6	12.96	0	A₂	0.9563
759.6	13.17	132.8	B₁	0.9563
758.4	13.19	19.58	B₁	0.9563
758.3	13.19	0	A₂	0.9563
743.3	13.45	0.1471	A₁	0.9563
741.1	13.49	0	A₂	0.9563
737.5	13.56	3.135	B₁	0.9563
735.9	13.59	0	A₂	0.9563
732.2	13.66	0.6071	B₁	0.9563
723.4	13.82	19.81	B₁	0.9563
710.1	14.08	4.836	A₁	0.9563
709.7	14.09	0.308	B₁	0.9563
708.2	14.12	0.4199	B₂	0.9563
688.6	14.52	0	A₂	0.9563
684.3	14.61	2.563	B₂	0.9563
670.3	14.92	1.033	A₁	0.9563
662.9	15.09	0	A₂	0.9563
661.3	15.12	0.0001	B₁	0.9563
653.5	15.3	2.323	B₂	0.9563
651.1	15.36	5.186	A₁	0.9563
639.8	15.63	0	A₂	0.9563
633.9	15.78	5.316	A₁	0.9563
624	16.03	1.341	B₂	0.9563
622.8	16.06	0.06	B₁	0.9563
619.3	16.15	1.18	B₂	0.9563
616.8	16.21	2.87	A₁	0.9563
595.7	16.79	0	A₂	0.9563
585.7	17.07	0	A₂	0.9563
585.6	17.08	0.2603	B₁	0.9563
580.9	17.21	0.0056	B₁	0.9563
568.3	17.6	1.21	B₂	0.9563
564.6	17.71	2.045	A₁	0.9563
557.4	17.94	2.686	B₂	0.9563
548	18.25	0.0331	B₂	0.9563
546.8	18.29	0.0753	B₁	0.9563
540.7	18.49	0	A₂	0.9563
536.9	18.63	2.522	A₁	0.9563
535.5	18.67	1.487	B₁	0.9563
517.8	19.31	1.83	B₂	0.9563
505.1	19.8	0	A₂	0.9563
495.4	20.18	1.902	A₁	0.9563
494.7	20.21	0.0117	B₁	0.9563
477.8	20.93	0.4638	B₂	0.9563
469.4	21.31	0.1163	B₁	0.9563
467.2	21.41	0	A₂	0.9563
456.5	21.91	5.889	B₁	0.9563
450.1	22.22	0.1967	A₁	0.9563
448.9	22.28	0.0125	B₂	0.9563
446.1	22.41	0	A₂	0.9563
415.2	24.09	0.4365	A₁	0.9563
389.3	25.69	0	A₂	0.9563
381.7	26.2	0.0015	B₁	0.9563
365.3	27.38	0	A₂	0.9563
357.5	27.97	0.049	B₁	0.9563
351.4	28.45	0.079	B₂	0.9563
349.8	28.59	0.0637	A₁	0.9563
343.9	29.08	0.0024	B₂	0.9563
322.8	30.98	1.058	B₁	0.9563
315.1	31.74	0	A₂	0.9563
305.2	32.76	0.1545	A₁	0.9563
293.3	34.1	0.051	B₂	0.9563
283	35.34	0.0039	B₁	0.9563
278.9	35.85	0.1602	A₁	0.9563
270.1	37.03	1.223	B₁	0.9563
267.4	37.4	0	A₂	0.9563
247.8	40.36	0.0009	A₁	0.9563
225.9	44.26	0.0709	B₂	0.9563
223.2	44.8	1.609	B₁	0.9563
198.2	50.45	0	A₂	0.9563
180.3	55.47	0.5961	B₂	0.9563
168	59.52	0.1483	B₁	0.9563
153.9	64.97	0.1487	A₁	0.9563
141.7	70.55	0	A₂	0.9563
129.5	77.23	0	A₂	0.9563
111.3	89.85	0.2117	B₁	0.9563
108.9	91.86	0	A₂	0.9563
93.48	107	0.004	B₁	0.9563
76.24	131.2	1.347	B₁	0.9563
70.1	142.7	0	A₂	0.9563
46.93	213.1	0.5176	B₁	0.9563
28.39	352.3	0.0727	B₁	0.9563
26.04	384.1	0	A₂	0.9563
8.282	1207	0.0013	B₁	0.9563
4.703	2126	0	A₂	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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