NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3056	3.272	179	A₁	0.9595
3055	3.274	135	B₂	0.9595
3054	3.275	61.8	A₁	0.9595
3054	3.275	231	B₂	0.9595
3053	3.276	231	A₁	0.9595
3051	3.278	50.6	B₂	0.9595
3039	3.291	19	A₁	0.9595
3038	3.291	54.7	B₂	0.9595
3037	3.292	14.2	A₁	0.9595
3034	3.296	36.2	B₂	0.9595
3034	3.296	17.2	A₁	0.9595
3033	3.297	41.2	B₂	0.9595
3033	3.297	14.6	A₁	0.9595
3030	3.3	7.48	B₂	0.9595
3030	3.3	1.37	A₁	0.9595
3028	3.302	2.8	B₂	0.9595
3028	3.302	0.933	A₁	0.9595
3027	3.304	56.4	A₁	0.9595
3024	3.307	0.727	B₂	0.9595
1602	6.243	0.668	A₁	0.9523
1595	6.268	0.481	B₂	0.9523
1590	6.288	5.96	A₁	0.9523
1584	6.315	2.55	B₂	0.9523
1582	6.322	3.63	A₁	0.9523
1576	6.347	312	A₁	0.9523
1575	6.348	0.133	B₂	0.9523
1567	6.382	287	B₂	0.9523
1565	6.391	405	A₁	0.9523
1556	6.425	57.8	B₂	0.9523
1554	6.435	33.3	A₁	0.9523
1543	6.483	4.1	B₂	0.9523
1541	6.488	124	A₁	0.9523
1528	6.542	50	A₁	0.9523
1517	6.591	62.7	B₂	0.9523
1500	6.667	16.1	A₁	0.9523
1490	6.71	4.23	B₂	0.9523
1478	6.765	5.49	B₂	0.9523
1474	6.785	6.44	A₁	0.9523
1472	6.796	0.36	B₂	0.9523
1464	6.829	16.5	A₁	0.9523
1457	6.863	37.3	B₂	0.9523
1454	6.88	0.0002	A₁	0.9523
1446	6.917	26.9	B₂	0.9523
1440	6.946	3.19	B₂	0.9523
1438	6.952	6.34	A₁	0.9523
1435	6.968	85.5	A₁	0.9523
1425	7.02	12.8	A₁	0.9523
1419	7.045	19.3	B₂	0.9523
1413	7.075	4.54	B₂	0.9523
1411	7.086	0.708	A₁	0.9523
1407	7.107	2.21	B₂	0.9523
1403	7.126	17.7	A₁	0.9523
1391	7.19	12.3	B₂	0.9523
1386	7.216	0.0153	A₁	0.9523
1382	7.234	26.8	A₁	0.9523
1379	7.253	0.494	B₂	0.9523
1376	7.267	0.14	B₂	0.9523
1373	7.283	11.2	A₁	0.9523
1372	7.289	7.65	B₂	0.9523
1369	7.304	0.957	B₂	0.9523
1363	7.336	4.16	B₂	0.9523
1361	7.347	0.0104	A₁	0.9523
1358	7.362	25.6	A₁	0.9523
1351	7.4	17.4	B₂	0.9523
1350	7.409	1.2	A₁	0.9523
1342	7.451	8.61	B₂	0.9523
1341	7.458	5.79	A₁	0.9523
1332	7.506	22	A₁	0.9523
1325	7.547	0.0055	B₂	0.9523
1316	7.597	24.7	A₁	0.9523
1316	7.6	27.1	B₂	0.9523
1306	7.655	4.98	B₂	0.9523
1304	7.67	284	A₁	0.9523
1299	7.7	267	B₂	0.9523
1291	7.749	159	A₁	0.9523
1276	7.839	66.3	A₁	0.9523
1273	7.856	75.7	B₂	0.9523
1269	7.877	77.5	B₂	0.9523
1265	7.907	74.2	A₁	0.9523
1258	7.949	130	A₁	0.9523
1244	8.036	19.5	B₂	0.9523
1240	8.066	1	A₁	0.9523
1223	8.174	62.9	B₂	0.9523
1211	8.257	1.76	B₂	0.9523
1210	8.268	11.3	A₁	0.9523
1201	8.327	13.9	A₁	0.9523
1189	8.414	11.3	B₂	0.9523
1182	8.457	5.55	A₁	0.9523
1181	8.467	100	B₂	0.9523
1179	8.479	48.6	A₁	0.9523
1175	8.512	72	B₂	0.9523
1171	8.542	162	A₁	0.9523
1153	8.676	5.06	B₂	0.9523
1146	8.726	36.1	B₂	0.9523
1144	8.743	3.43	A₁	0.9523
1136	8.803	0.0496	B₂	0.9523
1120	8.926	0.219	B₂	0.9523
1114	8.979	0.702	A₁	0.9523
1104	9.056	0.774	A₁	0.9523
1086	9.205	1.46	B₂	0.9523
1075	9.3	18.7	A₁	0.9523
1063	9.405	0.154	B₂	0.9523
1026	9.749	2.21	A₁	0.9563
1020	9.805	4.88	A₁	0.9563
1001	9.987	0.0167	B₂	0.9563
981.4	10.19	1.89	A₁	0.9563
978.6	10.22	2.71	B₂	0.9563
967.5	10.34	0.547	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	6.68	B₂	0.9563
906.6	11.03	0.146	B₂	0.9563
892.9	11.2	0.813	A₁	0.9563
882.3	11.33	168	B₁	0.9563
879.6	11.37	0	A₂	0.9563
870.3	11.49	51.6	B₁	0.9563
866.5	11.54	0	A₂	0.9563
860.9	11.62	19	B₁	0.9563
854.1	11.71	0.0369	A₁	0.9563
846.8	11.81	0.89	B₂	0.9563
839.1	11.92	3.31	A₁	0.9563
835.5	11.97	10.5	B₁	0.9563
829.4	12.06	0.0037	B₂	0.9563
827.5	12.08	0	A₂	0.9563
803.6	12.44	3.05	B₂	0.9563
802.4	12.46	0	A₂	0.9563
801.4	12.48	17.2	B₁	0.9563
790.8	12.65	1.11	A₁	0.9563
788.2	12.69	0.0147	B₁	0.9563
781.9	12.79	0	A₂	0.9563
777.3	12.87	0.571	B₁	0.9563
776	12.89	10.4	B₁	0.9563
774.7	12.91	0.0095	A₁	0.9563
767.9	13.02	9.49	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	0.328	B₁	0.9563
747	13.39	0	A₂	0.9563
746.8	13.39	0.438	B₂	0.9563
741.3	13.49	5.5	B₁	0.9563
730.6	13.69	0.178	A₁	0.9563
722.7	13.84	0.637	B₁	0.9563
715.5	13.98	0.344	B₂	0.9563
709.8	14.09	0	A₂	0.9563
706.7	14.15	0.617	A₁	0.9563
705	14.18	5.11	B₁	0.9563
695.3	14.38	0	A₂	0.9563
691.1	14.47	0.0019	B₁	0.9563
680.8	14.69	0.184	B₁	0.9563
679.2	14.72	0.0564	A₁	0.9563
658.8	15.18	0	A₂	0.9563
657.7	15.2	0.757	B₂	0.9563
650.9	15.36	1.38	B₂	0.9563
642.6	15.56	1.82	A₁	0.9563
629.2	15.89	7.07	A₁	0.9563
620.9	16.1	3.12	B₂	0.9563
619.6	16.14	0.11	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	8.93	B₁	0.9563
597	16.75	0	A₂	0.9563
595.1	16.8	0.389	B₂	0.9563
590.1	16.94	3.71	A₁	0.9563
581	17.21	3.02	B₁	0.9563
577.3	17.32	0	A₂	0.9563
560.9	17.83	3.29	B₁	0.9563
560.1	17.85	2.66	B₂	0.9563
559.6	17.87	0	A₂	0.9563
556.9	17.96	8.07	B₁	0.9563
555.4	18.01	4.14	B₂	0.9563
549.1	18.21	0	A₂	0.9563
544.5	18.37	0.13	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	6.92	A₁	0.9563
517.5	19.32	0.0319	B₂	0.9563
488.9	20.45	1.69	B₂	0.9563
487.8	20.5	0	A₂	0.9563
482.5	20.73	0.556	A₁	0.9563
479.7	20.84	0.247	A₁	0.9563
466.4	21.44	1.07	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	0.325	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	1.45	B₁	0.9563
382.7	26.13	0	A₂	0.9563
370.5	26.99	0.252	B₁	0.9563
370	27.03	2.74	A₁	0.9563
362.4	27.59	0.265	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	1.42	B₂	0.9563
325.3	30.74	0.0057	B₁	0.9563
303.4	32.96	0.744	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	0.111	B₁	0.9563
248.4	40.26	0	A₂	0.9563
244	40.98	0.782	B₂	0.9563
232.6	42.98	0	A₂	0.9563
230.8	43.33	5.92	A₁	0.9563
225	44.45	3.87	B₁	0.9563
216.5	46.18	12.9	B₂	0.9563
213.6	46.81	0.133	B₁	0.9563
187.2	53.41	0	A₂	0.9563
173.6	57.59	0.637	B₁	0.9563
141.9	70.45	0.184	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	0.661	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:

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