NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3110	3.216	43.93	A₁	0.9597
3091	3.235	18.59	A₁	0.9597
3090	3.237	1.095	B₂	0.9597
3072	3.255	0.0002	B₂	0.9597
3069	3.259	10.3	A₁	0.9597
3068	3.259	222.8	B₂	0.9597
3067	3.26	105	A₁	0.9597
3067	3.26	0.2446	B₂	0.9597
3065	3.262	1.016	A₁	0.9597
3065	3.262	6.575	B₂	0.9597
3058	3.27	40.46	A₁	0.9597
3057	3.272	3.663	B₂	0.9597
3051	3.277	0.737	A₁	0.9597
3051	3.277	0.2679	B₂	0.9597
3050	3.279	8.858	A₁	0.9597
3050	3.279	0.1716	B₂	0.9597
3049	3.28	8.051	A₁	0.9597
3049	3.28	11	B₂	0.9597
3048	3.281	0.3873	A₁	0.9597
3048	3.281	2.607	B₂	0.9597
1629	6.14	7.433	B₂	0.9691
1625	6.153	10.3	A₁	0.9691
1622	6.167	0.167	B₂	0.9691
1614	6.195	23.88	B₂	0.9691
1614	6.196	5.873	A₁	0.9691
1608	6.22	3.908	A₁	0.9691
1603	6.239	0.5871	B₂	0.9691
1598	6.256	0.5289	A₁	0.9691
1592	6.282	0.3556	B₂	0.9691
1592	6.283	0.6448	A₁	0.9691
1584	6.315	7.346	B₂	0.9691
1557	6.421	0.2216	A₁	0.9691
1549	6.455	1.554	B₂	0.9691
1541	6.489	0.0922	A₁	0.9691
1522	6.572	0.747	B₂	0.9691
1520	6.578	2.011	A₁	0.9691
1513	6.608	0.2535	B₂	0.9691
1508	6.631	4.25	A₁	0.9691
1495	6.69	1.511	A₁	0.9691
1487	6.723	1.453	B₂	0.9691
1477	6.772	0.2638	A₁	0.9691
1470	6.804	0.2092	B₂	0.9691
1460	6.849	0.0149	A₁	0.9691
1458	6.86	0.1565	B₂	0.9691
1450	6.899	3.9	A₁	0.9691
1449	6.9	0.0067	B₂	0.9691
1440	6.944	8.724	B₂	0.9691
1432	6.982	0.8672	A₁	0.9691
1432	6.982	0.1355	B₂	0.9691
1427	7.01	0.0129	A₁	0.9691
1418	7.052	0.5551	A₁	0.9691
1417	7.055	3.423	B₂	0.9691
1407	7.108	0.3988	A₁	0.9691
1407	7.109	3.626	B₂	0.9691
1390	7.192	1.05	B₂	0.9691
1389	7.201	1.084	A₁	0.9691
1386	7.215	4.615	B₂	0.9691
1384	7.228	0.5398	A₁	0.9691
1382	7.235	0.5692	B₂	0.9691
1374	7.277	0.1376	A₁	0.9691
1374	7.277	10.97	B₂	0.9691
1369	7.306	0.3672	A₁	0.9691
1356	7.377	0.8398	A₁	0.9691
1348	7.42	8.459	B₂	0.9691
1347	7.421	0.2782	A₁	0.9691
1334	7.499	7.913	B₂	0.9691
1331	7.516	6.733	A₁	0.9691
1323	7.559	0.1088	B₂	0.9691
1311	7.628	8.314	A₁	0.9691
1303	7.674	1.869	B₂	0.9691
1301	7.688	18.44	B₂	0.9691
1296	7.718	0.2655	A₁	0.9691
1277	7.831	0.0208	A₁	0.9691
1267	7.892	8.638	A₁	0.9691
1253	7.982	4.004	B₂	0.9691
1246	8.024	2.442	A₁	0.9691
1242	8.049	13.28	A₁	0.9691
1228	8.143	0.5631	A₁	0.9691
1224	8.172	0.9261	B₂	0.9691
1215	8.228	0.4713	A₁	0.9691
1215	8.234	0.6013	B₂	0.9691
1214	8.236	0.0106	B₂	0.9691
1205	8.296	0.0323	A₁	0.9691
1204	8.305	1.433	B₂	0.9691
1189	8.407	0.0369	B₂	0.9691
1179	8.48	13.76	A₁	0.9691
1170	8.55	0.1673	A₁	0.9691
1160	8.618	8.006	B₂	0.9691
1155	8.657	1.114	B₂	0.9691
1147	8.722	3.803	B₂	0.9691
1146	8.729	1.662	B₂	0.9691
1144	8.744	0.9766	A₁	0.9691
1138	8.791	2.516	A₁	0.9691
1129	8.857	0.0492	A₁	0.9691
1095	9.134	1.013	B₂	0.9691
1087	9.203	1.732	A₁	0.9691
1071	9.334	5.238	B₂	0.9794
1057	9.457	0.4224	B₂	0.9794
1054	9.488	1.223	A₁	0.9794
1036	9.648	0.5698	A₁	0.9794
1016	9.845	1.654	B₂	0.9794
978.9	10.22	0.2904	A₁	0.9794
954.7	10.47	0.0563	B₁	0.9794
954.6	10.48	0	A₂	0.9794
948.7	10.54	0.1588	B₁	0.9794
948.2	10.55	0	A₂	0.9794
947.5	10.55	4.723	B₂	0.9794
945.8	10.57	1.18	B₁	0.9794
933.5	10.71	0.0011	B₁	0.9794
933.5	10.71	0	A₂	0.9794
927.4	10.78	0	A₂	0.9794
920	10.87	0.0276	A₁	0.9794
911	10.98	6.184	B₂	0.9794
893.7	11.19	1.577	A₁	0.9794
885.9	11.29	4.551	B₂	0.9794
877.9	11.39	130.4	B₁	0.9794
874.5	11.44	40.54	B₁	0.9794
874.4	11.44	0	A₂	0.9794
869.2	11.51	0.39	A₁	0.9794
852.1	11.74	0	A₂	0.9794
841.6	11.88	32.96	B₁	0.9794
831	12.03	0	A₂	0.9794
815.3	12.27	4.6	B₂	0.9794
812.4	12.31	4.935	B₁	0.9794
807.1	12.39	0	A₂	0.9794
797.4	12.54	0	A₂	0.9794
795.3	12.57	14.78	B₁	0.9794
793.2	12.61	4.379	B₂	0.9794
791.5	12.63	2.623	A₁	0.9794
778	12.85	0.1728	B₂	0.9794
777.5	12.86	0	A₂	0.9794
776.9	12.87	10.83	B₁	0.9794
768	13.02	1.631	B₁	0.9794
767.2	13.03	0	A₂	0.9794
763.3	13.1	1.151	A₁	0.9794
750.1	13.33	0	A₂	0.9794
749.3	13.35	0.9616	A₁	0.9794
749.1	13.35	0.4294	B₁	0.9794
742.5	13.47	6.431	B₂	0.9794
738.6	13.54	0	A₂	0.9794
725.5	13.78	2.09	B₁	0.9794
701.4	14.26	2.005	B₂	0.9794
700.2	14.28	1.157	A₁	0.9794
693.2	14.43	0	A₂	0.9794
689.6	14.5	0	A₂	0.9794
683.3	14.64	1.032	B₁	0.9794
665.3	15.03	0.0591	A₁	0.9794
665	15.04	1.173	B₂	0.9794
664	15.06	1.584	B₁	0.9794
651.5	15.35	0	A₂	0.9794
650.7	15.37	0.3155	B₂	0.9794
640.2	15.62	0.0585	A₁	0.9794
630.9	15.85	0.1404	A₁	0.9794
628.6	15.91	0	A₂	0.9794
623.3	16.04	1.087	B₁	0.9794
623	16.05	0.1007	B₂	0.9794
612.3	16.33	0	A₂	0.9794
603.6	16.57	7.865	B₁	0.9794
602.2	16.61	2.044	B₂	0.9794
599.4	16.68	0	A₂	0.9794
596.3	16.77	0.2039	B₁	0.9794
576.7	17.34	8.684	B₁	0.9794
576.6	17.34	0	A₂	0.9794
560.1	17.85	4.118	B₂	0.9794
559.5	17.87	0.2391	A₁	0.9794
553.5	18.07	0	A₂	0.9794
544.2	18.38	0.4289	B₂	0.9794
543.9	18.39	5.35	B₁	0.9794
542.7	18.43	1.234	A₁	0.9794
532.8	18.77	0	A₂	0.9794
526.3	19	0.2522	B₁	0.9794
514.8	19.42	0.9095	A₁	0.9794
506.7	19.73	0.0606	A₁	0.9794
506.2	19.75	0.9027	B₂	0.9794
498.7	20.05	0.1565	B₂	0.9794
487.7	20.5	0.2062	B₁	0.9794
483.1	20.7	0	A₂	0.9794
470	21.28	0.0104	A₁	0.9794
467	21.41	0.1149	B₁	0.9794
450.4	22.2	2.447	B₂	0.9794
434.7	23	0	A₂	0.9794
419.7	23.83	3.806	B₂	0.9794
418.5	23.89	0.7416	A₁	0.9794
404.3	24.74	0.0884	B₂	0.9794
400.2	24.99	0	A₂	0.9794
389.4	25.68	0.7432	A₁	0.9794
385	25.98	0.0022	B₁	0.9794
378	26.46	0	A₂	0.9794
376.8	26.54	0.6144	A₁	0.9794
349.2	28.63	0.4951	B₂	0.9794
333.8	29.95	3.118	B₁	0.9794
333	30.03	0	A₂	0.9794
328.1	30.48	0.0916	B₁	0.9794
319.4	31.31	0.3385	A₁	0.9794
318.2	31.43	3.214	B₂	0.9794
314.7	31.77	0.0322	B₁	0.9794
304.4	32.85	0	A₂	0.9794
272.8	36.65	0	A₂	0.9794
268.1	37.31	0.6257	B₁	0.9794
256.8	38.93	0.1136	B₁	0.9794
235.6	42.44	0	A₂	0.9794
234.2	42.7	0.1431	B₂	0.9794
210.4	47.53	0.4953	A₁	0.9794
200.6	49.85	0	A₂	0.9794
180.7	55.33	0.7699	B₁	0.9794
167.6	59.66	0	B₁	0.9794
161.9	61.77	0	A₂	0.9794
127.5	78.46	1.657	B₁	0.9794
127.2	78.61	0.5765	A₁	0.9794
114.2	87.58	0	A₂	0.9794
97.32	102.8	1.221	B₁	0.9794
91.45	109.3	0	A₂	0.9794
66.73	149.8	0.6787	B₁	0.9794
55.41	180.5	0	A₂	0.9794
24.06	415.7	0.1138	B₁	0.9794
20.67	483.8	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