NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3077	3.25	44.3	A₁	0.9595
3077	3.25	37	B₂	0.9595
3072	3.255	9.1	A₁	0.9595
3072	3.255	89.6	B₂	0.9595
3071	3.256	150	A₁	0.9595
3070	3.257	104	B₂	0.9595
3070	3.257	3.87	A₁	0.9595
3054	3.274	0.116	A₁	0.9595
3054	3.274	51.2	B₂	0.9595
3052	3.276	14.9	B₂	0.9595
3052	3.277	5.72	A₁	0.9595
3051	3.277	13.7	B₂	0.9595
3051	3.278	12.7	A₁	0.9595
3050	3.279	1.11	B₂	0.9595
3049	3.279	15.3	A₁	0.9595
3049	3.28	0.771	B₂	0.9595
3048	3.281	1.23	A₁	0.9595
3048	3.281	1.32	B₂	0.9595
1918	5.215	0.061	A₁	0.9097
1604	6.235	4.4	A₁	0.9523
1600	6.25	23	B₂	0.9523
1594	6.273	5.56	A₁	0.9523
1594	6.275	0.0019	B₂	0.9523
1585	6.31	5.88	B₂	0.9523
1584	6.312	36.5	A₁	0.9523
1581	6.327	24.3	B₂	0.9523
1572	6.361	4.89	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	4.89	B₂	0.9523
1549	6.456	0.759	A₁	0.9523
1541	6.489	1.6	B₂	0.9523
1529	6.54	0.373	A₁	0.9523
1510	6.623	12.9	B₂	0.9523
1503	6.653	5.21	A₁	0.9523
1492	6.704	1.46	A₁	0.9523
1477	6.77	3.88	B₂	0.9523
1476	6.773	0.149	A₁	0.9523
1472	6.794	3.68	B₂	0.9523
1468	6.811	3.79	A₁	0.9523
1468	6.811	0.871	B₂	0.9523
1462	6.842	2.46	A₁	0.9523
1459	6.854	0.0366	B₂	0.9523
1450	6.897	0.131	B₂	0.9523
1443	6.929	0.25	A₁	0.9523
1437	6.959	6.66	A₁	0.9523
1430	6.993	4.02	A₁	0.9523
1428	7.005	0.655	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	0.374	B₂	0.9523
1397	7.16	0.0209	B₂	0.9523
1395	7.169	0.703	A₁	0.9523
1392	7.186	0.0314	A₁	0.9523
1385	7.219	0.369	B₂	0.9523
1384	7.228	2.36	A₁	0.9523
1383	7.229	1.01	B₂	0.9523
1380	7.248	14.3	A₁	0.9523
1376	7.268	2.56	B₂	0.9523
1375	7.272	0.134	A₁	0.9523
1373	7.285	0.0865	A₁	0.9523
1366	7.32	0.944	B₂	0.9523
1360	7.351	5.86	B₂	0.9523
1358	7.365	9.01	A₁	0.9523
1355	7.379	0.139	A₁	0.9523
1353	7.391	0.15	B₂	0.9523
1353	7.393	1.67	A₁	0.9523
1347	7.424	1.61	B₂	0.9523
1338	7.475	11.6	A₁	0.9523
1338	7.475	1.31	B₂	0.9523
1330	7.52	0.0037	A₁	0.9523
1319	7.583	0.0262	A₁	0.9523
1317	7.591	0.899	B₂	0.9523
1311	7.627	0.82	A₁	0.9523
1305	7.665	0.668	A₁	0.9523
1303	7.672	4.54	B₂	0.9523
1286	7.775	2.83	B₂	0.9523
1280	7.812	0.0158	A₁	0.9523
1274	7.847	5.88	B₂	0.9523
1273	7.855	0.127	A₁	0.9523
1270	7.871	11.6	B₂	0.9523
1263	7.917	3.36	A₁	0.9523
1257	7.957	0.559	B₂	0.9523
1250	7.998	1.74	A₁	0.9523
1232	8.12	7.03	A₁	0.9523
1220	8.195	3.5	A₁	0.9523
1216	8.224	1.21	B₂	0.9523
1213	8.247	0.019	B₂	0.9523
1201	8.328	12.2	A₁	0.9523
1195	8.366	9.51	B₂	0.9523
1195	8.368	0.218	A₁	0.9523
1186	8.432	7.12	A₁	0.9523
1184	8.446	0.567	B₂	0.9523
1174	8.515	0.505	B₂	0.9523
1168	8.563	0.171	A₁	0.9523
1152	8.684	0.775	A₁	0.9523
1150	8.698	5.08	B₂	0.9523
1143	8.748	3.62	B₂	0.9523
1138	8.789	0.157	A₁	0.9523
1133	8.829	0.737	A₁	0.9523
1127	8.877	0.604	A₁	0.9523
1125	8.889	4.84	B₂	0.9523
1091	9.17	0.608	A₁	0.9523
1072	9.33	6.03	B₂	0.9523
1070	9.343	4.46	A₁	0.9523
1052	9.507	0.0903	B₂	0.9563
1035	9.665	1.36	A₁	0.9563
1024	9.764	0.109	B₂	0.9563
1009	9.908	0.194	A₁	0.9563
1002	9.979	0.779	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	0.396	B₂	0.9563
969	10.32	0	A₂	0.9563
914.2	10.94	3.18	B₂	0.9563
908	11.01	191	B₁	0.9563
907.4	11.02	0	A₂	0.9563
898	11.14	8.83	B₁	0.9563
890.6	11.23	1.73	A₁	0.9563
889.8	11.24	34.3	B₁	0.9563
889.7	11.24	0	A₂	0.9563
886.4	11.28	0	A₂	0.9563
881.4	11.35	0.884	A₁	0.9563
874.2	11.44	0.335	B₂	0.9563
861.2	11.61	0.0994	B₁	0.9563
860.4	11.62	0	A₂	0.9563
849.3	11.77	6.87	B₂	0.9563
846.7	11.81	0.0839	A₁	0.9563
832.1	12.02	1.1	B₂	0.9563
822.6	12.16	0.971	A₁	0.9563
812	12.32	1.7	B₁	0.9563
799.1	12.51	0	A₂	0.9563
795.5	12.57	27.6	B₁	0.9563
793	12.61	1.75	B₂	0.9563
789.8	12.66	0	A₂	0.9563
783.7	12.76	0	A₂	0.9563
782.8	12.77	12.9	B₁	0.9563
777.6	12.86	8.89	A₁	0.9563
775.3	12.9	0.0995	A₁	0.9563
774.9	12.9	0.399	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	0.106	B₂	0.9563
752.5	13.29	1.77	B₂	0.9563
748.3	13.36	5.58	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	0.107	B₂	0.9563
677.9	14.75	0.925	B₁	0.9563
668.9	14.95	0	A₂	0.9563
656.5	15.23	0.93	B₂	0.9563
642.7	15.56	0.152	A₁	0.9563
641.1	15.6	0.304	A₁	0.9563
636.4	15.71	4.63	B₂	0.9563
631.5	15.84	1.33	A₁	0.9563
627.7	15.93	4.95	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	0.682	A₁	0.9563
603	16.59	0	A₂	0.9563
602.9	16.59	13.5	B₁	0.9563
596.2	16.77	0.0547	A₁	0.9563
594.6	16.82	0	A₂	0.9563
588.8	16.98	2.89	B₁	0.9563
587.9	17.01	2.35	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	9.07	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	3.58	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	0.412	A₁	0.9563
516.2	19.37	0.277	B₁	0.9563
510.1	19.6	0	A₂	0.9563
496.8	20.13	3.49	B₂	0.9563
490.4	20.39	0.81	A₁	0.9563
475.2	21.05	3.09	B₂	0.9563
463.7	21.57	14.4	B₂	0.9563
454.7	21.99	0	A₂	0.9563
442.3	22.61	0	A₂	0.9563
440.7	22.69	0.513	A₁	0.9563
440.5	22.7	6.28	B₂	0.9563
430.6	23.22	0.0049	B₁	0.9563
420.8	23.76	0.53	A₁	0.9563
409.6	24.42	0.117	B₁	0.9563
407.2	24.56	2.17	B₂	0.9563
405.4	24.67	0	A₂	0.9563
397.2	25.18	0	A₂	0.9563
396.7	25.21	2.64	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	0.166	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	0.424	B₁	0.9563
271	36.9	8.04	A₁	0.9563
250.6	39.9	0.533	B₁	0.9563
247.2	40.46	0	A₂	0.9563
246	40.64	0.774	B₁	0.9563
227.8	43.9	0.002	A₁	0.9563
223	44.84	0.0488	B₂	0.9563
220.1	45.44	1.4	B₁	0.9563
212.8	47	4.25	B₂	0.9563
182	54.93	0.42	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	0.163	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	1.77	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:

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