NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3106	3.22	9.29	A'	0.9597
3105	3.22	1.26	A'	0.9597
3102	3.224	2.41	A'	0.9597
3098	3.228	0.98	A'	0.9597
3096	3.23	0.139	A'	0.9597
3092	3.234	0.257	A'	0.9597
3092	3.234	1.51	A'	0.9597
3091	3.235	4.48	A'	0.9597
3085	3.242	0.93	A'	0.9597
3083	3.243	2.52	A'	0.9597
3083	3.244	1.32	A'	0.9597
3081	3.245	0.632	A'	0.9597
3081	3.246	0.461	A'	0.9597
3080	3.247	2.3	A'	0.9597
3078	3.249	0.724	A'	0.9597
3075	3.252	0.88	A'	0.9597
3073	3.254	1.02	A'	0.9597
3073	3.254	0.119	A'	0.9597
3070	3.258	0.868	A'	0.9597
3070	3.258	0.925	A'	0.9597
1597	6.262	151	A'	0.9691
1584	6.312	73.3	A'	0.9691
1581	6.323	7.97	A'	0.9691
1572	6.361	180	A'	0.9691
1554	6.434	86	A'	0.9691
1545	6.473	64.1	A'	0.9691
1542	6.483	8.24	A'	0.9691
1537	6.508	59	A'	0.9691
1528	6.545	55.5	A'	0.9691
1522	6.568	583	A'	0.9691
1515	6.601	0.481	A'	0.9691
1502	6.657	243	A'	0.9691
1501	6.663	8.54	A'	0.9691
1486	6.728	67.2	A'	0.9691
1470	6.805	190	A'	0.9691
1455	6.872	6.71	A'	0.9691
1447	6.911	1.27	A'	0.9691
1434	6.975	23.2	A'	0.9691
1429	6.997	27.3	A'	0.9691
1425	7.017	3.39	A'	0.9691
1422	7.032	44.9	A'	0.9691
1399	7.149	244	A'	0.9691
1393	7.181	128	A'	0.9691
1382	7.238	393	A'	0.9691
1367	7.313	213	A'	0.9691
1362	7.342	713	A'	0.9691
1352	7.394	44.8	A'	0.9691
1346	7.429	591	A'	0.9691
1335	7.491	15.1	A'	0.9691
1306	7.656	9.26	A'	0.9691
1293	7.732	7.65	A'	0.9691
1290	7.75	21.9	A'	0.9691
1284	7.787	10	A'	0.9691
1278	7.823	33	A'	0.9691
1274	7.851	25.4	A'	0.9691
1253	7.981	40.7	A'	0.9691
1246	8.027	89.5	A'	0.9691
1236	8.089	141	A'	0.9691
1225	8.164	132	A'	0.9691
1221	8.193	18.6	A'	0.9691
1216	8.227	57.7	A'	0.9691
1207	8.286	31.3	A'	0.9691
1190	8.406	1.03	A'	0.9691
1185	8.441	354	A'	0.9691
1184	8.449	70.6	A'	0.9691
1180	8.477	34.7	A'	0.9691
1172	8.531	42	A'	0.9691
1167	8.565	1.13	A'	0.9691
1144	8.744	79.9	A'	0.9691
1121	8.922	5.45	A'	0.9691
1114	8.981	1.93	A'	0.9691
1101	9.084	24.8	A'	0.9691
1041	9.603	7.2	A'	0.9794
1035	9.662	14.6	A'	0.9794
1009	9.915	0.0064	A"	0.9794
1003	9.971	0.0001	A"	0.9794
989.8	10.1	3.74	A'	0.9794
986.4	10.14	0.0041	A"	0.9794
982.9	10.17	0.751	A"	0.9794
974.4	10.26	5.38	A"	0.9794
962.6	10.39	4.54	A'	0.9794
959.6	10.42	3.43	A"	0.9794
936.8	10.67	23	A"	0.9794
928.4	10.77	59.1	A"	0.9794
924.8	10.81	11.4	A"	0.9794
917.9	10.89	12.8	A"	0.9794
907.4	11.02	0.272	A'	0.9794
896.4	11.16	0.0223	A"	0.9794
880.7	11.36	1.83	A"	0.9794
877.6	11.39	5.88	A'	0.9794
877.5	11.4	1.22	A"	0.9794
871.1	11.48	0.388	A"	0.9794
863.3	11.58	0.0986	A"	0.9794
856.5	11.68	0.021	A"	0.9794
851.4	11.75	1.5	A'	0.9794
849.1	11.78	0.205	A'	0.9794
824.8	12.12	29.3	A"	0.9794
821	12.18	10.7	A'	0.9794
815.5	12.26	6.74	A"	0.9794
786.3	12.72	6.28	A'	0.9794
767.7	13.03	5.14	A'	0.9794
767.7	13.03	8.05	A"	0.9794
762.9	13.11	4.34	A"	0.9794
756.8	13.21	34.8	A"	0.9794
755.1	13.24	25.1	A"	0.9794
753.8	13.27	26.4	A'	0.9794
741.1	13.49	0.0036	A"	0.9794
731.8	13.66	8.99	A'	0.9794
726	13.77	0.0323	A"	0.9794
710.9	14.07	6.55	A'	0.9794
708	14.13	1.57	A"	0.9794
700.2	14.28	18.3	A'	0.9794
674.6	14.82	6.04	A"	0.9794
629.6	15.88	27.4	A'	0.9794
625	16	0.8	A"	0.9794
617.7	16.19	0.196	A'	0.9794
615.7	16.24	0.568	A'	0.9794
594.4	16.82	13.1	A'	0.9794
577	17.33	0.672	A'	0.9794
537.6	18.6	0.015	A"	0.9794
522.7	19.13	1.81	A'	0.9794
515.8	19.39	3.72	A"	0.9794
511.6	19.55	43.5	A'	0.9794
510.6	19.58	0.0197	A"	0.9794
503	19.88	0.0095	A"	0.9794
496	20.16	6.41	A'	0.9794
470.8	21.24	3.66	A'	0.9794
453.1	22.07	1.52	A'	0.9794
452.8	22.09	0.486	A"	0.9794
439.1	22.77	23.8	A"	0.9794
432.3	23.13	0.889	A"	0.9794
427.2	23.41	2.56	A'	0.9794
420.4	23.79	3.53	A"	0.9794
408	24.51	1.87	A"	0.9794
393.7	25.4	0.0269	A"	0.9794
378.9	26.39	2.06	A'	0.9794
350.2	28.56	0.599	A"	0.9794
327	30.58	0.26	A'	0.9794
316	31.64	2.31	A"	0.9794
290.8	34.39	1.75	A"	0.9794
285.8	34.99	3.16	A'	0.9794
265.8	37.62	0.122	A"	0.9794
255.4	39.15	2.6	A'	0.9794
210.7	47.47	0.292	A"	0.9794
205.4	48.68	2.13	A"	0.9794
169.8	58.9	0.904	A'	0.9794
161.2	62.04	0.375	A"	0.9794
150.5	66.46	0.0018	A"	0.9794
121.9	82.01	0.258	A'	0.9794
104.5	95.65	0.168	A"	0.9794
98.81	101.2	0.569	A"	0.9794
62.62	159.7	0.488	A"	0.9794
54.81	182.5	0.139	A'	0.9794
49.38	202.5	0.0623	A"	0.9794
31.86	313.8	0.227	A"	0.9794
18.93	528.4	0.398	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