NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3056	3.272	178.7	A₁	0.9595
3055	3.274	135.4	B₂	0.9595
3054	3.275	61.8	A₁	0.9595
3054	3.275	230.9	B₂	0.9595
3053	3.276	230.8	A₁	0.9595
3051	3.278	50.6	B₂	0.9595
3039	3.291	19.02	A₁	0.9595
3038	3.291	54.68	B₂	0.9595
3037	3.292	14.23	A₁	0.9595
3034	3.296	36.24	B₂	0.9595
3034	3.296	17.22	A₁	0.9595
3033	3.297	41.23	B₂	0.9595
3033	3.297	14.62	A₁	0.9595
3030	3.3	7.483	B₂	0.9595
3030	3.3	1.37	A₁	0.9595
3028	3.302	2.799	B₂	0.9595
3028	3.302	0.933	A₁	0.9595
3027	3.304	56.44	A₁	0.9595
3024	3.307	0.727	B₂	0.9595
1602	6.243	0.6676	A₁	0.9523
1595	6.268	0.4815	B₂	0.9523
1590	6.288	5.958	A₁	0.9523
1584	6.315	2.549	B₂	0.9523
1582	6.322	3.631	A₁	0.9523
1576	6.347	312.1	A₁	0.9523
1575	6.348	0.1328	B₂	0.9523
1567	6.382	287.5	B₂	0.9523
1565	6.391	405.3	A₁	0.9523
1556	6.425	57.83	B₂	0.9523
1554	6.435	33.32	A₁	0.9523
1543	6.483	4.099	B₂	0.9523
1541	6.488	124	A₁	0.9523
1528	6.542	49.99	A₁	0.9523
1517	6.591	62.74	B₂	0.9523
1500	6.667	16.12	A₁	0.9523
1490	6.71	4.231	B₂	0.9523
1478	6.765	5.494	B₂	0.9523
1474	6.785	6.439	A₁	0.9523
1472	6.796	0.36	B₂	0.9523
1464	6.829	16.46	A₁	0.9523
1457	6.863	37.34	B₂	0.9523
1454	6.88	0.0002	A₁	0.9523
1446	6.917	26.93	B₂	0.9523
1440	6.946	3.189	B₂	0.9523
1438	6.952	6.34	A₁	0.9523
1435	6.968	85.48	A₁	0.9523
1425	7.02	12.83	A₁	0.9523
1419	7.045	19.26	B₂	0.9523
1413	7.075	4.543	B₂	0.9523
1411	7.086	0.7075	A₁	0.9523
1407	7.107	2.205	B₂	0.9523
1403	7.126	17.71	A₁	0.9523
1391	7.19	12.32	B₂	0.9523
1386	7.216	0.0153	A₁	0.9523
1382	7.234	26.8	A₁	0.9523
1379	7.253	0.4944	B₂	0.9523
1376	7.267	0.1398	B₂	0.9523
1373	7.283	11.25	A₁	0.9523
1372	7.289	7.651	B₂	0.9523
1369	7.304	0.957	B₂	0.9523
1363	7.336	4.158	B₂	0.9523
1361	7.347	0.0104	A₁	0.9523
1358	7.362	25.55	A₁	0.9523
1351	7.4	17.42	B₂	0.9523
1350	7.409	1.197	A₁	0.9523
1342	7.451	8.611	B₂	0.9523
1341	7.458	5.791	A₁	0.9523
1332	7.506	22.01	A₁	0.9523
1325	7.547	0.0055	B₂	0.9523
1316	7.597	24.7	A₁	0.9523
1316	7.6	27.07	B₂	0.9523
1306	7.655	4.979	B₂	0.9523
1304	7.67	284.5	A₁	0.9523
1299	7.7	267.1	B₂	0.9523
1291	7.749	158.8	A₁	0.9523
1276	7.839	66.31	A₁	0.9523
1273	7.856	75.69	B₂	0.9523
1269	7.877	77.48	B₂	0.9523
1265	7.907	74.22	A₁	0.9523
1258	7.949	129.6	A₁	0.9523
1244	8.036	19.48	B₂	0.9523
1240	8.066	1.004	A₁	0.9523
1223	8.174	62.91	B₂	0.9523
1211	8.257	1.756	B₂	0.9523
1210	8.268	11.35	A₁	0.9523
1201	8.327	13.94	A₁	0.9523
1189	8.414	11.26	B₂	0.9523
1182	8.457	5.548	A₁	0.9523
1181	8.467	100.4	B₂	0.9523
1179	8.479	48.62	A₁	0.9523
1175	8.512	72.02	B₂	0.9523
1171	8.542	161.9	A₁	0.9523
1153	8.676	5.062	B₂	0.9523
1146	8.726	36.09	B₂	0.9523
1144	8.743	3.433	A₁	0.9523
1136	8.803	0.0496	B₂	0.9523
1120	8.926	0.2186	B₂	0.9523
1114	8.979	0.702	A₁	0.9523
1104	9.056	0.7743	A₁	0.9523
1086	9.205	1.457	B₂	0.9523
1075	9.3	18.67	A₁	0.9523
1063	9.405	0.1545	B₂	0.9523
1026	9.749	2.213	A₁	0.9563
1020	9.805	4.88	A₁	0.9563
1001	9.987	0.0167	B₂	0.9563
981.4	10.19	1.891	A₁	0.9563
978.6	10.22	2.708	B₂	0.9563
967.5	10.34	0.5466	A₁	0.9563
958.4	10.43	0.0038	B₁	0.9563
958	10.44	0	A₂	0.9563
953.3	10.49	0.0276	B₁	0.9563
951	10.51	0	A₂	0.9563
950.3	10.52	0.001	B₁	0.9563
933.7	10.71	0	A₂	0.9563
931	10.74	6.678	B₂	0.9563
906.6	11.03	0.1461	B₂	0.9563
892.9	11.2	0.8129	A₁	0.9563
882.3	11.33	168.1	B₁	0.9563
879.6	11.37	0	A₂	0.9563
870.3	11.49	51.64	B₁	0.9563
866.5	11.54	0	A₂	0.9563
860.9	11.62	18.99	B₁	0.9563
854.1	11.71	0.0369	A₁	0.9563
846.8	11.81	0.8903	B₂	0.9563
839.1	11.92	3.312	A₁	0.9563
835.5	11.97	10.52	B₁	0.9563
829.4	12.06	0.0037	B₂	0.9563
827.5	12.08	0	A₂	0.9563
803.6	12.44	3.046	B₂	0.9563
802.4	12.46	0	A₂	0.9563
801.4	12.48	17.22	B₁	0.9563
790.8	12.65	1.109	A₁	0.9563
788.2	12.69	0.0147	B₁	0.9563
781.9	12.79	0	A₂	0.9563
777.3	12.87	0.5712	B₁	0.9563
776	12.89	10.44	B₁	0.9563
774.7	12.91	0.0095	A₁	0.9563
767.9	13.02	9.495	B₁	0.9563
767.7	13.03	0	A₂	0.9563
765.7	13.06	0.0259	B₂	0.9563
763.3	13.1	0	A₂	0.9563
760	13.16	0	A₂	0.9563
760	13.16	0.3281	B₁	0.9563
747	13.39	0	A₂	0.9563
746.8	13.39	0.4376	B₂	0.9563
741.3	13.49	5.5	B₁	0.9563
730.6	13.69	0.1777	A₁	0.9563
722.7	13.84	0.6372	B₁	0.9563
715.5	13.98	0.3436	B₂	0.9563
709.8	14.09	0	A₂	0.9563
706.7	14.15	0.6165	A₁	0.9563
705	14.18	5.112	B₁	0.9563
695.3	14.38	0	A₂	0.9563
691.1	14.47	0.0019	B₁	0.9563
680.8	14.69	0.1839	B₁	0.9563
679.2	14.72	0.0564	A₁	0.9563
658.8	15.18	0	A₂	0.9563
657.7	15.2	0.7574	B₂	0.9563
650.9	15.36	1.378	B₂	0.9563
642.6	15.56	1.823	A₁	0.9563
629.2	15.89	7.068	A₁	0.9563
620.9	16.1	3.124	B₂	0.9563
619.6	16.14	0.1098	A₁	0.9563
611	16.37	0.0363	B₁	0.9563
607.2	16.47	0	A₂	0.9563
606.6	16.48	0.0638	B₁	0.9563
599.6	16.68	8.928	B₁	0.9563
597	16.75	0	A₂	0.9563
595.1	16.8	0.3894	B₂	0.9563
590.1	16.94	3.708	A₁	0.9563
581	17.21	3.023	B₁	0.9563
577.3	17.32	0	A₂	0.9563
560.9	17.83	3.288	B₁	0.9563
560.1	17.85	2.655	B₂	0.9563
559.6	17.87	0	A₂	0.9563
556.9	17.96	8.067	B₁	0.9563
555.4	18.01	4.142	B₂	0.9563
549.1	18.21	0	A₂	0.9563
544.5	18.37	0.1298	A₁	0.9563
527.1	18.97	0.2	B₁	0.9563
525.3	19.04	0.0078	B₂	0.9563
525.2	19.04	6.917	A₁	0.9563
517.5	19.32	0.0319	B₂	0.9563
488.9	20.45	1.692	B₂	0.9563
487.8	20.5	0	A₂	0.9563
482.5	20.73	0.5557	A₁	0.9563
479.7	20.84	0.2469	A₁	0.9563
466.4	21.44	1.074	B₂	0.9563
455	21.98	0.0016	B₁	0.9563
447.2	22.36	0	A₂	0.9563
441.3	22.66	0.0007	A₁	0.9563
415.2	24.08	0.3247	B₂	0.9563
401.3	24.92	0.0891	B₁	0.9563
400.1	25	0.058	A₁	0.9563
399.3	25.04	0	A₂	0.9563
391.6	25.53	1.447	B₁	0.9563
382.7	26.13	0	A₂	0.9563
370.5	26.99	0.2521	B₁	0.9563
370	27.03	2.74	A₁	0.9563
362.4	27.59	0.2645	B₁	0.9563
360.1	27.77	0	A₂	0.9563
342.8	29.17	0.0779	B₂	0.9563
329.7	30.33	0	A₂	0.9563
326.1	30.66	1.418	B₂	0.9563
325.3	30.74	0.0057	B₁	0.9563
303.4	32.96	0.7443	A₁	0.9563
290.7	34.4	0	A₂	0.9563
287.1	34.84	0.061	B₁	0.9563
271.2	36.87	11.8	A₁	0.9563
261	38.31	0.1113	B₁	0.9563
248.4	40.26	0	A₂	0.9563
244	40.98	0.7817	B₂	0.9563
232.6	42.98	0	A₂	0.9563
230.8	43.33	5.924	A₁	0.9563
225	44.45	3.865	B₁	0.9563
216.5	46.18	12.91	B₂	0.9563
213.6	46.81	0.1327	B₁	0.9563
187.2	53.41	0	A₂	0.9563
173.6	57.59	0.637	B₁	0.9563
141.9	70.45	0.1838	B₁	0.9563
132.4	75.56	0	A₂	0.9563
120.1	83.24	0	A₂	0.9563
116.4	85.93	0.0004	B₁	0.9563
84.24	118.7	0.002	B₁	0.9563
70.45	142	0	A₂	0.9563
52.95	188.9	0.6609	B₁	0.9563
38.53	259.5	0	A₂	0.9563
32.07	311.8	0.0121	B₁	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