NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3077	3.25	44.31	A₁	0.9595
3077	3.25	36.97	B₂	0.9595
3072	3.255	9.105	A₁	0.9595
3072	3.255	89.58	B₂	0.9595
3071	3.256	150	A₁	0.9595
3070	3.257	104.1	B₂	0.9595
3070	3.257	3.87	A₁	0.9595
3054	3.274	0.1159	A₁	0.9595
3054	3.274	51.17	B₂	0.9595
3052	3.276	14.88	B₂	0.9595
3052	3.277	5.72	A₁	0.9595
3051	3.277	13.67	B₂	0.9595
3051	3.278	12.66	A₁	0.9595
3050	3.279	1.105	B₂	0.9595
3049	3.279	15.32	A₁	0.9595
3049	3.28	0.7715	B₂	0.9595
3048	3.281	1.232	A₁	0.9595
3048	3.281	1.321	B₂	0.9595
1918	5.215	0.061	A₁	0.9097
1604	6.235	4.399	A₁	0.9523
1600	6.25	23	B₂	0.9523
1594	6.273	5.556	A₁	0.9523
1594	6.275	0.0019	B₂	0.9523
1585	6.31	5.88	B₂	0.9523
1584	6.312	36.53	A₁	0.9523
1581	6.327	24.28	B₂	0.9523
1572	6.361	4.888	B₂	0.9523
1568	6.376	6.03	A₁	0.9523
1568	6.379	0.102	A₁	0.9523
1563	6.399	0.0918	B₂	0.9523
1550	6.453	4.885	B₂	0.9523
1549	6.456	0.7589	A₁	0.9523
1541	6.489	1.597	B₂	0.9523
1529	6.54	0.3734	A₁	0.9523
1510	6.623	12.92	B₂	0.9523
1503	6.653	5.213	A₁	0.9523
1492	6.704	1.46	A₁	0.9523
1477	6.77	3.877	B₂	0.9523
1476	6.773	0.1487	A₁	0.9523
1472	6.794	3.677	B₂	0.9523
1468	6.811	3.793	A₁	0.9523
1468	6.811	0.8714	B₂	0.9523
1462	6.842	2.459	A₁	0.9523
1459	6.854	0.0366	B₂	0.9523
1450	6.897	0.1307	B₂	0.9523
1443	6.929	0.2501	A₁	0.9523
1437	6.959	6.657	A₁	0.9523
1430	6.993	4.019	A₁	0.9523
1428	7.005	0.6555	B₂	0.9523
1426	7.012	0.0007	B₂	0.9523
1421	7.038	0.0083	B₂	0.9523
1415	7.067	0.0211	A₁	0.9523
1413	7.075	0.3739	B₂	0.9523
1397	7.16	0.0209	B₂	0.9523
1395	7.169	0.7028	A₁	0.9523
1392	7.186	0.0314	A₁	0.9523
1385	7.219	0.3687	B₂	0.9523
1384	7.228	2.361	A₁	0.9523
1383	7.229	1.009	B₂	0.9523
1380	7.248	14.31	A₁	0.9523
1376	7.268	2.557	B₂	0.9523
1375	7.272	0.1335	A₁	0.9523
1373	7.285	0.0865	A₁	0.9523
1366	7.32	0.9443	B₂	0.9523
1360	7.351	5.864	B₂	0.9523
1358	7.365	9.007	A₁	0.9523
1355	7.379	0.1394	A₁	0.9523
1353	7.391	0.1499	B₂	0.9523
1353	7.393	1.674	A₁	0.9523
1347	7.424	1.608	B₂	0.9523
1338	7.475	11.62	A₁	0.9523
1338	7.475	1.306	B₂	0.9523
1330	7.52	0.0037	A₁	0.9523
1319	7.583	0.0262	A₁	0.9523
1317	7.591	0.8995	B₂	0.9523
1311	7.627	0.8203	A₁	0.9523
1305	7.665	0.6683	A₁	0.9523
1303	7.672	4.539	B₂	0.9523
1286	7.775	2.829	B₂	0.9523
1280	7.812	0.0158	A₁	0.9523
1274	7.847	5.884	B₂	0.9523
1273	7.855	0.1274	A₁	0.9523
1270	7.871	11.59	B₂	0.9523
1263	7.917	3.359	A₁	0.9523
1257	7.957	0.5595	B₂	0.9523
1250	7.998	1.738	A₁	0.9523
1232	8.12	7.026	A₁	0.9523
1220	8.195	3.501	A₁	0.9523
1216	8.224	1.206	B₂	0.9523
1213	8.247	0.019	B₂	0.9523
1201	8.328	12.19	A₁	0.9523
1195	8.366	9.511	B₂	0.9523
1195	8.368	0.2184	A₁	0.9523
1186	8.432	7.116	A₁	0.9523
1184	8.446	0.5665	B₂	0.9523
1174	8.515	0.5051	B₂	0.9523
1168	8.563	0.1713	A₁	0.9523
1152	8.684	0.7746	A₁	0.9523
1150	8.698	5.078	B₂	0.9523
1143	8.748	3.619	B₂	0.9523
1138	8.789	0.1573	A₁	0.9523
1133	8.829	0.7365	A₁	0.9523
1127	8.877	0.6042	A₁	0.9523
1125	8.889	4.836	B₂	0.9523
1091	9.17	0.6078	A₁	0.9523
1072	9.33	6.034	B₂	0.9523
1070	9.343	4.459	A₁	0.9523
1052	9.507	0.0903	B₂	0.9563
1035	9.665	1.356	A₁	0.9563
1024	9.764	0.1089	B₂	0.9563
1009	9.908	0.1937	A₁	0.9563
1002	9.979	0.7791	A₁	0.9563
991.2	10.09	0.0327	B₂	0.9563
978.8	10.22	0.0819	B₂	0.9563
975.5	10.25	0	A₂	0.9563
974.8	10.26	0.0096	B₁	0.9563
974.5	10.26	0	A₂	0.9563
974	10.27	0.0032	B₁	0.9563
974	10.27	0.3964	B₂	0.9563
969	10.32	0	A₂	0.9563
914.2	10.94	3.184	B₂	0.9563
908	11.01	190.8	B₁	0.9563
907.4	11.02	0	A₂	0.9563
898	11.14	8.828	B₁	0.9563
890.6	11.23	1.73	A₁	0.9563
889.8	11.24	34.29	B₁	0.9563
889.7	11.24	0	A₂	0.9563
886.4	11.28	0	A₂	0.9563
881.4	11.35	0.8838	A₁	0.9563
874.2	11.44	0.3353	B₂	0.9563
861.2	11.61	0.0994	B₁	0.9563
860.4	11.62	0	A₂	0.9563
849.3	11.77	6.868	B₂	0.9563
846.7	11.81	0.0839	A₁	0.9563
832.1	12.02	1.101	B₂	0.9563
822.6	12.16	0.9707	A₁	0.9563
812	12.32	1.7	B₁	0.9563
799.1	12.51	0	A₂	0.9563
795.5	12.57	27.57	B₁	0.9563
793	12.61	1.754	B₂	0.9563
789.8	12.66	0	A₂	0.9563
783.7	12.76	0	A₂	0.9563
782.8	12.77	12.92	B₁	0.9563
777.6	12.86	8.891	A₁	0.9563
775.3	12.9	0.0995	A₁	0.9563
774.9	12.9	0.3989	B₁	0.9563
773.6	12.93	0	A₂	0.9563
767.8	13.02	0	B₁	0.9563
763.4	13.1	0	A₂	0.9563
761.9	13.12	0.1064	B₂	0.9563
752.5	13.29	1.771	B₂	0.9563
748.3	13.36	5.575	B₁	0.9563
746.6	13.39	0	A₂	0.9563
740.6	13.5	0	A₂	0.9563
730.6	13.69	0.0351	A₁	0.9563
725.4	13.79	0	A₂	0.9563
716.8	13.95	0	A₂	0.9563
708.9	14.11	0.0403	B₁	0.9563
706.2	14.16	4.05	B₁	0.9563
703.8	14.21	0	B₂	0.9563
691.8	14.45	0.0503	A₁	0.9563
687.5	14.55	0.0653	B₁	0.9563
686.6	14.56	0	A₂	0.9563
680.5	14.7	0.1067	B₂	0.9563
677.9	14.75	0.925	B₁	0.9563
668.9	14.95	0	A₂	0.9563
656.5	15.23	0.9302	B₂	0.9563
642.7	15.56	0.1523	A₁	0.9563
641.1	15.6	0.3041	A₁	0.9563
636.4	15.71	4.633	B₂	0.9563
631.5	15.84	1.33	A₁	0.9563
627.7	15.93	4.955	B₂	0.9563
618.5	16.17	0.032	B₁	0.9563
617.9	16.18	0	A₂	0.9563
609.5	16.41	0	A₂	0.9563
609.4	16.41	0.6823	A₁	0.9563
603	16.59	0	A₂	0.9563
602.9	16.59	13.47	B₁	0.9563
596.2	16.77	0.0547	A₁	0.9563
594.6	16.82	0	A₂	0.9563
588.8	16.98	2.893	B₁	0.9563
587.9	17.01	2.352	B₂	0.9563
577.6	17.31	0.361	B₂	0.9563
573.1	17.45	0.0066	A₁	0.9563
569.8	17.55	0.0237	B₁	0.9563
563	17.76	9.072	B₁	0.9563
562.2	17.79	0	A₂	0.9563
556.1	17.98	0	A₂	0.9563
551.1	18.15	0.0077	B₁	0.9563
551	18.15	3.585	B₂	0.9563
529.2	18.9	13.6	B₂	0.9563
528.9	18.91	0.354	A₁	0.9563
520.4	19.22	0.0679	B₂	0.9563
519.1	19.26	0.4121	A₁	0.9563
516.2	19.37	0.2769	B₁	0.9563
510.1	19.6	0	A₂	0.9563
496.8	20.13	3.488	B₂	0.9563
490.4	20.39	0.8096	A₁	0.9563
475.2	21.05	3.086	B₂	0.9563
463.7	21.57	14.39	B₂	0.9563
454.7	21.99	0	A₂	0.9563
442.3	22.61	0	A₂	0.9563
440.7	22.69	0.5135	A₁	0.9563
440.5	22.7	6.281	B₂	0.9563
430.6	23.22	0.0049	B₁	0.9563
420.8	23.76	0.5296	A₁	0.9563
409.6	24.42	0.1166	B₁	0.9563
407.2	24.56	2.172	B₂	0.9563
405.4	24.67	0	A₂	0.9563
397.2	25.18	0	A₂	0.9563
396.7	25.21	2.643	B₁	0.9563
389.3	25.68	0	A₂	0.9563
367.2	27.24	1.25	B₂	0.9563
364.8	27.41	0	A₂	0.9563
364.4	27.44	0.662	B₁	0.9563
352.3	28.39	0	A₂	0.9563
350.6	28.53	0.0828	B₂	0.9563
331.4	30.18	0.1656	A₁	0.9563
323.4	30.92	0.739	B₁	0.9563
315.2	31.73	0	A₂	0.9563
313.1	31.94	2.77	A₁	0.9563
311.9	32.06	0.0073	B₁	0.9563
289.7	34.52	0.0105	A₁	0.9563
275.8	36.26	0	A₂	0.9563
272.8	36.66	0.4244	B₁	0.9563
271	36.9	8.039	A₁	0.9563
250.6	39.9	0.5327	B₁	0.9563
247.2	40.46	0	A₂	0.9563
246	40.64	0.7738	B₁	0.9563
227.8	43.9	0.002	A₁	0.9563
223	44.84	0.0488	B₂	0.9563
220.1	45.44	1.401	B₁	0.9563
212.8	47	4.253	B₂	0.9563
182	54.93	0.4201	B₁	0.9563
176.7	56.59	0	A₂	0.9563
174.2	57.41	0	A₂	0.9563
173.5	57.65	1.5	B₁	0.9563
124.7	80.18	0	A₂	0.9563
120.1	83.26	0	A₂	0.9563
111.2	89.96	0.1629	B₁	0.9563
98.7	101.3	0.062	B₁	0.9563
76.15	131.3	0	A₂	0.9563
61.82	161.8	0.0584	B₁	0.9563
47.78	209.3	1.767	B₁	0.9563
31.1	321.5	0.0092	B₁	0.9563
29.78	335.8	0	A₂	0.9563

Vibrations

Note(s):

#becke3lyp/4-31G freq geom=check guess=check

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