NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3124	3.201	12	A'	0.9597
3112	3.213	30	A'	0.9597
3104	3.222	34	A'	0.9597
3102	3.224	18.3	A'	0.9597
3092	3.234	15	A'	0.9597
3091	3.235	0.175	A'	0.9597
3087	3.239	1.13	A'	0.9597
3086	3.24	4.84	A'	0.9597
3078	3.248	17.8	A'	0.9597
3076	3.251	47.4	A'	0.9597
3074	3.253	37.5	A'	0.9597
3061	3.267	22.3	A'	0.9597
3061	3.267	17.1	A'	0.9597
3056	3.272	30.1	A'	0.9597
3055	3.273	13.7	A'	0.9597
3054	3.274	11.2	A'	0.9597
3054	3.275	5.1	A'	0.9597
3050	3.279	0.892	A'	0.9597
3050	3.279	1.16	A'	0.9597
3046	3.283	7.32	A'	0.9597
1628	6.141	4.7	A'	0.9691
1624	6.157	0.723	A'	0.9691
1622	6.165	3.31	A'	0.9691
1616	6.187	0.521	A'	0.9691
1614	6.195	3.2	A'	0.9691
1608	6.219	1.98	A'	0.9691
1598	6.259	5.88	A'	0.9691
1584	6.313	0.663	A'	0.9691
1565	6.39	2.52	A'	0.9691
1557	6.424	3.73	A'	0.9691
1530	6.534	1.53	A'	0.9691
1525	6.556	5.38	A'	0.9691
1511	6.619	1.92	A'	0.9691
1491	6.707	5.37	A'	0.9691
1474	6.782	20.3	A'	0.9691
1471	6.8	1.08	A'	0.9691
1447	6.91	1.54	A'	0.9691
1442	6.936	6.09	A'	0.9691
1434	6.976	7.3	A'	0.9691
1429	6.998	4.04	A'	0.9691
1427	7.009	8.26	A'	0.9691
1398	7.151	0.279	A'	0.9691
1388	7.206	2.58	A'	0.9691
1368	7.31	3.54	A'	0.9691
1363	7.338	0.581	A'	0.9691
1359	7.359	2.5	A'	0.9691
1358	7.363	0.993	A'	0.9691
1341	7.459	0.793	A'	0.9691
1340	7.461	0.0101	A'	0.9691
1322	7.566	1.03	A'	0.9691
1300	7.694	1.93	A'	0.9691
1287	7.768	3.75	A'	0.9691
1275	7.844	6.3	A'	0.9691
1264	7.914	1.01	A'	0.9691
1256	7.961	0.716	A'	0.9691
1249	8.003	11.4	A'	0.9691
1240	8.065	0.653	A'	0.9691
1231	8.126	4.08	A'	0.9691
1224	8.17	3.96	A'	0.9691
1222	8.183	4.33	A'	0.9691
1200	8.332	3.84	A'	0.9691
1193	8.384	0.81	A'	0.9691
1189	8.41	0.607	A'	0.9691
1174	8.516	0.508	A'	0.9691
1170	8.546	2.4	A'	0.9691
1159	8.626	1.57	A'	0.9691
1154	8.663	0.83	A'	0.9691
1152	8.681	1.66	A'	0.9691
1141	8.761	0.597	A'	0.9691
1133	8.828	3.8	A'	0.9691
1084	9.223	0.227	A'	0.9691
1076	9.296	0.0212	A'	0.9794
1050	9.523	3.45	A'	0.9794
1045	9.567	1.71	A'	0.9794
1037	9.641	3.37	A'	0.9794
1002	9.984	0.0915	A'	0.9794
965.8	10.35	0.0849	A"	0.9794
965.2	10.36	0.142	A"	0.9794
948.7	10.54	0.883	A"	0.9794
944.8	10.58	0.0333	A"	0.9794
934.9	10.7	0.0353	A"	0.9794
931.8	10.73	0.429	A"	0.9794
929.3	10.76	3.85	A'	0.9794
924	10.82	1.8	A"	0.9794
921.2	10.86	2.46	A"	0.9794
908.9	11	1.09	A"	0.9794
884.8	11.3	8.04	A'	0.9794
884.4	11.31	20.2	A"	0.9794
869.7	11.5	1.13	A'	0.9794
865.2	11.56	2.86	A'	0.9794
860.8	11.62	9.99	A"	0.9794
860.1	11.63	2.22	A"	0.9794
853.4	11.72	10.7	A'	0.9794
837.2	11.94	26	A"	0.9794
824.3	12.13	0.855	A'	0.9794
821.2	12.18	15.8	A"	0.9794
817.2	12.24	49.8	A"	0.9794
812.8	12.3	0.734	A"	0.9794
808.2	12.37	0.0244	A"	0.9794
804.6	12.43	1.45	A'	0.9794
793.7	12.6	20.2	A"	0.9794
782.8	12.77	0.0133	A"	0.9794
770.2	12.98	5.23	A"	0.9794
750.4	13.33	0.357	A"	0.9794
749.5	13.34	71.3	A"	0.9794
747	13.39	0.518	A'	0.9794
734.5	13.61	1.71	A"	0.9794
727.4	13.75	3.84	A'	0.9794
721.9	13.85	2.64	A"	0.9794
693.3	14.42	19.5	A'	0.9794
692.9	14.43	0.0833	A"	0.9794
676.1	14.79	8.86	A'	0.9794
662.4	15.1	1.38	A'	0.9794
653	15.31	0.278	A"	0.9794
612.7	16.32	0.0372	A"	0.9794
607.8	16.45	4.1	A'	0.9794
593.5	16.85	2.01	A"	0.9794
578.6	17.28	0.487	A'	0.9794
568.6	17.59	0.0159	A"	0.9794
560.5	17.84	1.8	A'	0.9794
546.6	18.3	0.335	A'	0.9794
532.1	18.79	0.802	A"	0.9794
530.2	18.86	1.94	A"	0.9794
527.4	18.96	20	A'	0.9794
514.7	19.43	13.4	A'	0.9794
510.4	19.59	0.0629	A"	0.9794
502.4	19.91	0.213	A'	0.9794
484.5	20.64	3.59	A'	0.9794
483.3	20.69	0.374	A"	0.9794
471.6	21.2	0.339	A'	0.9794
463	21.6	0.0521	A"	0.9794
450.5	22.2	1.51	A'	0.9794
429.2	23.3	5.84	A"	0.9794
427.3	23.4	5.19	A'	0.9794
400.4	24.98	0.692	A"	0.9794
396.3	25.24	0.878	A"	0.9794
351.1	28.48	0.536	A'	0.9794
323.3	30.94	0.714	A"	0.9794
312.3	32.03	1.7	A"	0.9794
294.7	33.93	0.405	A'	0.9794
264.1	37.87	0.159	A"	0.9794
254.1	39.35	0.384	A'	0.9794
252.5	39.6	1.91	A"	0.9794
205	48.78	1.46	A"	0.9794
193.4	51.71	0.969	A"	0.9794
184.8	54.1	0.327	A'	0.9794
150.6	66.41	0.184	A'	0.9794
149.3	66.98	0.0504	A"	0.9794
127.1	78.7	0.101	A"	0.9794
97.7	102.3	0.0379	A"	0.9794
96.4	103.7	0.204	A"	0.9794
58.9	169.8	0.0746	A'	0.9794
57.38	174.3	0.117	A"	0.9794
40.85	244.8	0.0067	A"	0.9794
26.41	378.6	0.0126	A"	0.9794
20.75	481.9	0.0522	A"	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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