NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3115	3.21	1.76	A₁	0.9595
3115	3.21	1.96	B₂	0.9595
3084	3.242	43.7	A₁	0.9595
3084	3.243	76.3	B₂	0.9595
3084	3.243	10.3	A₁	0.9595
3083	3.243	14	B₂	0.9595
3080	3.247	7.42	A₁	0.9595
3080	3.247	1.79	B₂	0.9595
3067	3.26	1.5	A₁	0.9595
3067	3.26	0.149	B₂	0.9595
3066	3.261	2.56	A₁	0.9595
3066	3.261	11.6	B₂	0.9595
3065	3.263	1.44	A₁	0.9595
3065	3.263	7.38	B₂	0.9595
3063	3.264	5.99	A₁	0.9595
3063	3.265	4.63	B₂	0.9595
3062	3.266	3.79	A₁	0.9595
1597	6.263	20.5	A₁	0.9523
1591	6.285	81.3	B₂	0.9523
1586	6.305	16.9	A₁	0.9523
1579	6.334	47.8	B₂	0.9523
1578	6.338	259	A₁	0.9523
1575	6.351	59.3	A₁	0.9523
1573	6.357	51.4	B₂	0.9523
1567	6.38	24.3	A₁	0.9523
1560	6.409	93.2	B₂	0.9523
1551	6.446	96.3	A₁	0.9523
1547	6.466	15.2	B₂	0.9523
1544	6.478	20.5	A₁	0.9523
1530	6.535	48.1	B₂	0.9523
1524	6.56	10.3	B₂	0.9523
1508	6.631	25	A₁	0.9523
1500	6.669	26.4	B₂	0.9523
1488	6.722	39.1	B₂	0.9523
1477	6.77	1.05	A₁	0.9523
1471	6.796	3.22	A₁	0.9523
1466	6.823	7.22	B₂	0.9523
1456	6.866	2.91	A₁	0.9523
1452	6.886	5.64	A₁	0.9523
1443	6.93	7.36	A₁	0.9523
1442	6.936	0.0517	B₂	0.9523
1439	6.948	7.83	B₂	0.9523
1438	6.955	0	B₂	0.9523
1435	6.971	6.22	A₁	0.9523
1416	7.061	2.43	A₁	0.9523
1414	7.072	0.113	B₂	0.9523
1409	7.097	1.09	B₂	0.9523
1399	7.147	0.0002	B₂	0.9523
1398	7.152	3.95	A₁	0.9523
1388	7.203	4.7	A₁	0.9523
1387	7.21	17.2	A₁	0.9523
1382	7.235	1.41	B₂	0.9523
1379	7.25	0.0223	B₂	0.9523
1377	7.261	0.403	B₂	0.9523
1376	7.267	0.356	A₁	0.9523
1370	7.299	2.29	B₂	0.9523
1365	7.326	13	B₂	0.9523
1362	7.342	13	A₁	0.9523
1353	7.392	10.2	A₁	0.9523
1351	7.402	9.15	B₂	0.9523
1340	7.465	16.6	A₁	0.9523
1339	7.467	76.1	B₂	0.9523
1327	7.538	192	A₁	0.9523
1312	7.62	0.0255	A₁	0.9523
1309	7.638	231	B₂	0.9523
1304	7.666	2.15	B₂	0.9523
1300	7.69	1.16	A₁	0.9523
1283	7.797	59.8	A₁	0.9523
1279	7.816	13.9	B₂	0.9523
1263	7.915	8.88	B₂	0.9523
1263	7.921	83.8	A₁	0.9523
1260	7.937	1.57	A₁	0.9523
1249	8.004	1.46	B₂	0.9523
1241	8.056	14	B₂	0.9523
1231	8.122	5.09	A₁	0.9523
1215	8.228	1.52	A₁	0.9523
1208	8.278	6.55	B₂	0.9523
1204	8.305	0.0027	B₂	0.9523
1188	8.417	24.2	B₂	0.9523
1188	8.417	1.34	A₁	0.9523
1182	8.462	8.41	A₁	0.9523
1180	8.473	96.9	A₁	0.9523
1163	8.602	40.8	B₂	0.9523
1161	8.61	43.4	B₂	0.9523
1157	8.645	33.9	A₁	0.9523
1146	8.725	0.346	A₁	0.9523
1145	8.731	0.0211	B₂	0.9523
1113	8.987	4.45	A₁	0.9523
1102	9.073	0.377	B₂	0.9523
1091	9.169	34.9	A₁	0.9523
1083	9.23	0.0186	B₂	0.9523
1080	9.263	0.242	B₂	0.9523
1020	9.8	3.41	B₂	0.9563
1019	9.813	2.47	A₁	0.9563
991.8	10.08	4.18	A₁	0.9563
988.2	10.12	0.0001	B₁	0.9563
986.8	10.13	0	A₂	0.9563
985.1	10.15	0.0004	B₁	0.9563
982.5	10.18	0	A₂	0.9563
982.3	10.18	10.9	B₂	0.9563
980.8	10.2	0.524	B₁	0.9563
980.1	10.2	0	A₂	0.9563
979.5	10.21	0.0178	A₁	0.9563
971.5	10.29	0.851	B₂	0.9563
963	10.38	4.33	A₁	0.9563
918.8	10.88	139	B₁	0.9563
911.6	10.97	0	A₂	0.9563
909.1	11	58.1	B₁	0.9563
900.6	11.1	0	A₂	0.9563
897.8	11.14	0.0043	B₁	0.9563
885.2	11.3	1.33	A₁	0.9563
854.9	11.7	0.752	B₂	0.9563
837.9	11.93	0.209	B₂	0.9563
835.7	11.97	1	A₁	0.9563
833.1	12	4.88	B₂	0.9563
831.9	12.02	30.5	B₁	0.9563
829.7	12.05	0	A₂	0.9563
821.6	12.17	1.28	A₁	0.9563
819.8	12.2	0	A₂	0.9563
811.4	12.32	4.87	B₁	0.9563
809.4	12.35	0.641	B₂	0.9563
803.4	12.45	4.37	A₁	0.9563
798.7	12.52	1.56	B₁	0.9563
796.7	12.55	0	A₂	0.9563
790.4	12.65	46.1	B₁	0.9563
776.2	12.88	0.503	B₁	0.9563
775.9	12.89	0	A₂	0.9563
769.5	13	0.135	B₁	0.9563
768.4	13.01	0	A₂	0.9563
755.1	13.24	0	A₂	0.9563
752.2	13.29	0.0763	B₂	0.9563
748.1	13.37	0.16	B₂	0.9563
746.4	13.4	1.55	A₁	0.9563
729.9	13.7	0.0953	B₁	0.9563
720.4	13.88	22.1	B₁	0.9563
711.5	14.06	4.23	A₁	0.9563
701.8	14.25	0	A₂	0.9563
700.2	14.28	0.0835	B₁	0.9563
694.1	14.41	0.0674	B₁	0.9563
691.9	14.45	0	A₂	0.9563
653.3	15.31	0.0089	B₂	0.9563
652.8	15.32	0.506	A₁	0.9563
648.7	15.41	2.4	B₂	0.9563
641.5	15.59	4.64	A₁	0.9563
623.8	16.03	0.165	A₁	0.9563
623.3	16.04	0.143	B₂	0.9563
622.1	16.07	0	A₂	0.9563
615.9	16.24	1.2	B₁	0.9563
615.1	16.26	0.0005	B₁	0.9563
611.4	16.36	18	A₁	0.9563
609.8	16.4	0	A₂	0.9563
607.7	16.46	0.0334	B₁	0.9563
595.5	16.79	1.7	B₂	0.9563
590.7	16.93	6.54	A₁	0.9563
583.4	17.14	0	A₂	0.9563
572.9	17.45	0	A₂	0.9563
563.6	17.74	1.12	B₁	0.9563
560.9	17.83	0	A₂	0.9563
559.9	17.86	21.7	B₁	0.9563
559.2	17.88	0.0185	A₁	0.9563
558.3	17.91	0.692	B₂	0.9563
534.6	18.71	1.1	B₂	0.9563
532.9	18.76	0.0289	B₂	0.9563
531.1	18.83	0.289	B₁	0.9563
525.1	19.04	0	A₂	0.9563
507.6	19.7	4.65	B₂	0.9563
495.9	20.16	7.07	A₁	0.9563
492.8	20.29	0.667	B₂	0.9563
477.8	20.93	0.181	A₁	0.9563
467.1	21.41	0.0217	B₂	0.9563
462.6	21.62	0.225	A₁	0.9563
461	21.69	0.333	B₁	0.9563
444.8	22.48	0	A₂	0.9563
438.3	22.81	0.235	B₁	0.9563
392.4	25.48	0	A₂	0.9563
390.2	25.63	0.39	B₁	0.9563
384.7	25.99	0.168	A₁	0.9563
380.9	26.25	0	A₂	0.9563
373.7	26.76	0.713	B₁	0.9563
371.5	26.92	0.441	B₂	0.9563
367.7	27.2	0.554	B₁	0.9563
367.6	27.21	3	A₁	0.9563
354	28.25	0	A₂	0.9563
343.6	29.1	0.0025	B₁	0.9563
343.6	29.11	0.661	B₂	0.9563
318.2	31.43	0.179	A₁	0.9563
310.1	32.25	0	A₂	0.9563
284.6	35.14	0.0003	B₁	0.9563
280	35.71	0	A₂	0.9563
264.8	37.77	3.06	B₂	0.9563
262	38.16	7.6	A₁	0.9563
250.7	39.88	1.82	B₂	0.9563
248.3	40.28	1.24	A₁	0.9563
230.9	43.32	2.89	B₁	0.9563
224.8	44.48	5.52	B₁	0.9563
224.8	44.49	0	A₂	0.9563
217.3	46.01	0	A₂	0.9563
216.4	46.2	0.416	B₁	0.9563
147.1	67.96	0	A₂	0.9563
144.4	69.26	0.113	B₁	0.9563
124.9	80.06	0	A₂	0.9563
123.1	81.27	0.0425	B₁	0.9563
104	96.14	0.114	B₁	0.9563
80.57	124.1	0	A₂	0.9563
48.7	205.3	4.08	B₁	0.9563
43.91	227.7	0	A₂	0.9563
42.93	233	0.118	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G scfcyc=256 freq
# guess=check geom=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