NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3113	3.213	29.69	A₁	0.9597
3096	3.23	0.5724	B₂	0.9597
3081	3.245	16.97	A₁	0.9597
3081	3.246	50.85	B₂	0.9597
3081	3.246	60.51	A₁	0.9597
3080	3.246	41.59	B₂	0.9597
3080	3.247	11.16	A₁	0.9597
3071	3.256	16.1	A₁	0.9597
3070	3.257	3.517	B₂	0.9597
3066	3.261	0.193	A₁	0.9597
3066	3.261	6.828	B₂	0.9597
3066	3.262	2.404	B₂	0.9597
3066	3.262	2.083	A₁	0.9597
3065	3.263	6.289	B₂	0.9597
3064	3.264	1.323	A₁	0.9597
3064	3.264	14.74	B₂	0.9597
3062	3.266	15.47	A₁	0.9597
3061	3.267	1.614	B₂	0.9597
3061	3.267	0.1951	A₁	0.9597
3061	3.267	0.7825	B₂	0.9597
1618	6.179	29.31	A₁	0.9691
1608	6.217	8.816	A₁	0.9691
1607	6.222	33.95	B₂	0.9691
1601	6.246	24.65	B₂	0.9691
1599	6.252	8.716	A₁	0.9691
1596	6.267	114.7	B₂	0.9691
1594	6.274	57.7	B₂	0.9691
1592	6.283	54.73	A₁	0.9691
1581	6.323	109.1	B₂	0.9691
1578	6.335	4.246	A₁	0.9691
1577	6.341	12.4	B₂	0.9691
1563	6.398	1.035	A₁	0.9691
1557	6.422	0.7804	B₂	0.9691
1555	6.43	42.38	B₂	0.9691
1545	6.473	0.1344	A₁	0.9691
1536	6.509	0.2862	A₁	0.9691
1526	6.552	25.81	B₂	0.9691
1521	6.574	11.71	A₁	0.9691
1514	6.604	0.1552	A₁	0.9691
1498	6.675	2.047	B₂	0.9691
1498	6.676	0.0225	A₁	0.9691
1489	6.716	103.1	B₂	0.9691
1486	6.728	9.925	A₁	0.9691
1484	6.739	2.997	B₂	0.9691
1477	6.772	2.708	B₂	0.9691
1463	6.836	0.9755	A₁	0.9691
1462	6.84	33.65	B₂	0.9691
1459	6.853	0.9793	A₁	0.9691
1452	6.885	2.929	B₂	0.9691
1447	6.912	15.99	B₂	0.9691
1443	6.929	8.533	A₁	0.9691
1433	6.976	0.4828	B₂	0.9691
1431	6.988	0.1785	A₁	0.9691
1427	7.006	0.0061	A₁	0.9691
1422	7.03	0.8113	B₂	0.9691
1420	7.044	24.12	A₁	0.9691
1416	7.065	1.231	A₁	0.9691
1414	7.07	1.621	B₂	0.9691
1407	7.108	0.3883	B₂	0.9691
1400	7.141	8.433	A₁	0.9691
1399	7.149	4.095	B₂	0.9691
1394	7.173	2.745	A₁	0.9691
1392	7.186	10.81	B₂	0.9691
1391	7.189	0.3165	A₁	0.9691
1387	7.208	3.072	A₁	0.9691
1381	7.243	6.944	B₂	0.9691
1380	7.246	28.42	B₂	0.9691
1380	7.246	3.163	A₁	0.9691
1366	7.319	0.0981	A₁	0.9691
1364	7.331	23.25	B₂	0.9691
1357	7.371	28.81	A₁	0.9691
1352	7.397	0.0149	A₁	0.9691
1350	7.409	20.4	B₂	0.9691
1342	7.454	169.7	B₂	0.9691
1339	7.47	1.583	A₁	0.9691
1326	7.544	0.5366	B₂	0.9691
1322	7.564	12.63	A₁	0.9691
1320	7.575	145.8	A₁	0.9691
1314	7.609	0.7038	B₂	0.9691
1298	7.702	175.9	A₁	0.9691
1290	7.753	6.293	A₁	0.9691
1286	7.774	6.553	B₂	0.9691
1277	7.828	16.78	B₂	0.9691
1274	7.846	0.0047	B₂	0.9691
1272	7.864	139.3	A₁	0.9691
1268	7.885	14.97	A₁	0.9691
1258	7.948	3.897	A₁	0.9691
1251	7.993	29.7	B₂	0.9691
1235	8.095	53.23	A₁	0.9691
1215	8.232	124.3	A₁	0.9691
1214	8.236	1.606	B₂	0.9691
1205	8.3	20.22	B₂	0.9691
1202	8.318	0.3755	A₁	0.9691
1200	8.336	10.61	B₂	0.9691
1192	8.389	55.06	A₁	0.9691
1186	8.43	16.97	B₂	0.9691
1178	8.485	32.71	A₁	0.9691
1170	8.544	15.65	A₁	0.9691
1167	8.573	17.71	B₂	0.9691
1160	8.624	3.728	A₁	0.9691
1157	8.647	1.095	B₂	0.9691
1150	8.699	0.0139	B₂	0.9691
1146	8.724	0.0833	A₁	0.9691
1139	8.782	1.121	A₁	0.9691
1139	8.782	1.916	B₂	0.9691
1123	8.906	0.9362	A₁	0.9691
1098	9.107	0.2878	A₁	0.9691
1095	9.134	0.0727	B₂	0.9691
1079	9.267	1.077	A₁	0.9794
1075	9.301	3.584	B₂	0.9794
1037	9.64	0.1167	B₂	0.9794
1028	9.73	3.115	A₁	0.9794
1020	9.799	0.2078	A₁	0.9794
1012	9.884	1.743	B₂	0.9794
989.7	10.1	4.433	B₂	0.9794
982.9	10.17	2.968	B₂	0.9794
969.5	10.31	0	A₂	0.9794
967.7	10.33	0.1259	B₁	0.9794
966.5	10.35	0.0242	B₁	0.9794
966.3	10.35	0	A₂	0.9794
964.3	10.37	0	A₂	0.9794
951.6	10.51	1.766	B₁	0.9794
940.1	10.64	2.505	A₁	0.9794
937.2	10.67	0	A₂	0.9794
915.1	10.93	0.8038	B₂	0.9794
908.9	11	144.7	B₁	0.9794
908.1	11.01	0	A₂	0.9794
899.9	11.11	7.409	B₁	0.9794
890.3	11.23	11.02	A₁	0.9794
890.1	11.23	0	A₂	0.9794
875.3	11.42	0.438	B₂	0.9794
868.6	11.51	9.677	B₁	0.9794
867.1	11.53	0	A₂	0.9794
849.2	11.78	1.04	B₂	0.9794
847.7	11.8	0.3162	A₁	0.9794
839.7	11.91	67.02	B₁	0.9794
835.6	11.97	0.0598	B₂	0.9794
834.6	11.98	0	A₂	0.9794
820.3	12.19	2.847	A₁	0.9794
819.6	12.2	0.0876	B₁	0.9794
804.7	12.43	0	A₂	0.9794
803.1	12.45	3.976	A₁	0.9794
794.9	12.58	0	A₂	0.9794
793.4	12.6	14.29	B₁	0.9794
788.1	12.69	6.169	B₁	0.9794
785.9	12.72	0.0191	A₁	0.9794
785.6	12.73	0.1526	B₂	0.9794
767.1	13.04	0.3365	B₂	0.9794
754	13.26	0	A₂	0.9794
750.3	13.33	0.0435	B₂	0.9794
745.9	13.41	1.786	B₁	0.9794
741.6	13.48	0	A₂	0.9794
738.5	13.54	0	A₂	0.9794
735.1	13.6	0.1388	B₁	0.9794
735	13.61	2.179	A₁	0.9794
722.4	13.84	0.0688	A₁	0.9794
711.4	14.06	4.219	B₁	0.9794
709.1	14.1	0	A₂	0.9794
705.1	14.18	0.5359	B₂	0.9794
700.5	14.28	1.008	B₁	0.9794
697.1	14.35	0	A₂	0.9794
673.8	14.84	0.0026	B₂	0.9794
671.1	14.9	1.852	B₁	0.9794
669.2	14.94	0	A₁	0.9794
662.8	15.09	0.0928	B₂	0.9794
653.6	15.3	0	A₂	0.9794
650	15.38	0.4034	B₂	0.9794
637.2	15.69	0.0025	A₁	0.9794
633.5	15.79	1.442	A₁	0.9794
631.1	15.84	0.2815	B₁	0.9794
623.3	16.04	0	A₂	0.9794
618	16.18	0.979	A₁	0.9794
612.2	16.33	0	A₂	0.9794
608.1	16.45	1.007	B₂	0.9794
599.8	16.67	5.623	B₁	0.9794
598.2	16.72	5.968	B₁	0.9794
597.1	16.75	0	A₂	0.9794
594.6	16.82	0	A₂	0.9794
591.9	16.89	0.9826	A₁	0.9794
589.1	16.98	0.0196	B₂	0.9794
587	17.04	0	A₂	0.9794
574.7	17.4	0.0072	B₁	0.9794
571.8	17.49	0.1216	B₂	0.9794
565.4	17.69	6.919	B₁	0.9794
565.3	17.69	0	A₂	0.9794
561.9	17.8	0.0008	A₁	0.9794
552.9	18.09	0	A₂	0.9794
552.9	18.09	0.0507	B₁	0.9794
546.7	18.29	1.356	B₁	0.9794
544.7	18.36	0.2078	B₂	0.9794
541.1	18.48	1.378	B₁	0.9794
535.5	18.67	0.0261	A₁	0.9794
525.8	19.02	0.0395	B₂	0.9794
514.4	19.44	0	A₂	0.9794
505.5	19.78	2.479	A₁	0.9794
504.5	19.82	0.3034	B₂	0.9794
501.5	19.94	0.1752	B₁	0.9794
484.6	20.63	5.222	A₁	0.9794
483.4	20.69	0.5083	B₂	0.9794
476.4	20.99	0.8988	B₂	0.9794
470.7	21.25	0.5785	B₂	0.9794
463.2	21.59	0	A₂	0.9794
450.7	22.19	0	A₂	0.9794
450.2	22.21	0.0003	A₁	0.9794
429.4	23.29	0.0013	B₁	0.9794
416.7	24	0.0003	A₁	0.9794
409.9	24.4	0.0315	B₂	0.9794
404.2	24.74	0	A₂	0.9794
401.1	24.93	0	A₂	0.9794
399.4	25.04	2.53	B₁	0.9794
393.3	25.42	0.6509	B₁	0.9794
391.1	25.57	0	A₂	0.9794
382.6	26.14	0.0421	B₂	0.9794
367	27.25	0	A₂	0.9794
351.5	28.45	0.7208	B₂	0.9794
349.6	28.61	0	A₂	0.9794
345.1	28.97	0.358	B₁	0.9794
321.8	31.08	1.172	A₁	0.9794
317.3	31.51	0.0016	B₁	0.9794
311.7	32.09	1.809	A₁	0.9794
303	33	0	A₂	0.9794
301.7	33.15	0.0107	B₁	0.9794
295.8	33.8	0.0025	A₁	0.9794
274.7	36.41	0	A₂	0.9794
257.2	38.88	0.2161	B₁	0.9794
250.2	39.96	0.3985	B₁	0.9794
249.4	40.1	0	A₂	0.9794
245.2	40.79	5.21	A₁	0.9794
234.5	42.65	0.0066	A₁	0.9794
232.1	43.08	0	A₂	0.9794
225	44.45	3.817	B₁	0.9794
222.6	44.92	1.23	B₂	0.9794
219.1	45.64	2.445	B₂	0.9794
207.5	48.19	0.901	B₁	0.9794
175.9	56.84	0	A₂	0.9794
174.2	57.4	1.134	B₁	0.9794
163.1	61.31	0	A₂	0.9794
124.3	80.44	0.066	B₁	0.9794
121.5	82.27	0	A₂	0.9794
108.9	91.8	0	A₂	0.9794
100.9	99.06	0.0255	B₁	0.9794
66.81	149.7	0	A₂	0.9794
66.36	150.7	0.1024	B₁	0.9794
47.61	210.1	3.266	B₁	0.9794
33.81	295.8	0.1671	B₁	0.9794
28.38	352.3	0	A₂	0.9794

Vibrations

Note(s):

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

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