NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3135	3.19	20.8	A	0.9597
3132	3.193	21.6	A	0.9597
3124	3.201	45.5	A	0.9597
3099	3.227	136	A	0.9597
3097	3.229	73.4	A	0.9597
3091	3.235	10.3	A	0.9597
3090	3.236	19.5	A	0.9597
3088	3.238	3.96	A	0.9597
3086	3.241	0.513	A	0.9597
3084	3.243	13.9	A	0.9597
3083	3.244	53.1	A	0.9597
3080	3.247	30.2	A	0.9597
3077	3.25	4.16	A	0.9597
3076	3.251	3.75	A	0.9597
3064	3.264	2.5	A	0.9597
3058	3.27	57.2	A	0.9597
3057	3.271	77.6	A	0.9597
3056	3.272	59.3	A	0.9597
3055	3.273	88.4	A	0.9597
3041	3.288	26	A	0.9597
3041	3.288	53.6	A	0.9597
3040	3.289	15.7	A	0.9597
3039	3.291	20	A	0.9597
3039	3.291	33.4	A	0.9597
1607	6.222	2.97	A	0.9691
1606	6.227	40.9	A	0.9691
1605	6.229	16.2	A	0.9691
1602	6.24	22.3	A	0.9691
1588	6.299	73.7	A	0.9691
1583	6.318	196	A	0.9691
1576	6.347	55.8	A	0.9691
1572	6.363	121	A	0.9691
1568	6.376	18.6	A	0.9691
1566	6.387	33.9	A	0.9691
1564	6.393	292	A	0.9691
1554	6.435	336	A	0.9691
1536	6.508	153	A	0.9691
1534	6.519	181	A	0.9691
1519	6.582	16.1	A	0.9691
1514	6.604	11.9	A	0.9691
1510	6.624	4.28	A	0.9691
1496	6.684	18.1	A	0.9691
1485	6.732	23.7	A	0.9691
1481	6.751	33.7	A	0.9691
1477	6.772	54.6	A	0.9691
1468	6.811	37	A	0.9691
1466	6.822	25.4	A	0.9691
1461	6.846	1.75	A	0.9691
1454	6.877	38.3	A	0.9691
1448	6.904	78.8	A	0.9691
1435	6.971	230	A	0.9691
1434	6.975	360	A	0.9691
1430	6.993	40.9	A	0.9691
1413	7.076	52.9	A	0.9691
1408	7.104	150	A	0.9691
1398	7.153	41.1	A	0.9691
1388	7.202	7.62	A	0.9691
1381	7.239	7.8	A	0.9691
1377	7.261	17.4	A	0.9691
1366	7.321	19.4	A	0.9691
1362	7.344	64.5	A	0.9691
1353	7.391	30.9	A	0.9691
1345	7.435	16	A	0.9691
1343	7.446	93.6	A	0.9691
1339	7.467	21.7	A	0.9691
1331	7.514	71	A	0.9691
1328	7.533	179	A	0.9691
1324	7.556	8.38	A	0.9691
1323	7.561	385	A	0.9691
1312	7.62	108	A	0.9691
1307	7.649	99.3	A	0.9691
1299	7.696	1.76	A	0.9691
1297	7.711	1.04e+3	A	0.9691
1284	7.786	234	A	0.9691
1283	7.797	117	A	0.9691
1273	7.853	174	A	0.9691
1270	7.874	94.3	A	0.9691
1261	7.931	353	A	0.9691
1257	7.956	0.946	A	0.9691
1253	7.979	87.9	A	0.9691
1251	7.996	15.7	A	0.9691
1237	8.085	136	A	0.9691
1230	8.13	53.1	A	0.9691
1218	8.21	164	A	0.9691
1204	8.306	6.75	A	0.9691
1193	8.38	25.4	A	0.9691
1189	8.409	101	A	0.9691
1175	8.511	2.63	A	0.9691
1168	8.561	1.63	A	0.9691
1165	8.583	31.1	A	0.9691
1163	8.598	37.7	A	0.9691
1158	8.635	2	A	0.9691
1146	8.724	0.282	A	0.9691
1131	8.839	23.6	A	0.9691
1126	8.88	29	A	0.9691
1125	8.893	4.84	A	0.9691
1105	9.047	75	A	0.9691
1097	9.113	2.58	A	0.9691
1091	9.162	379	A	0.9691
1085	9.215	451	A	0.9691
1082	9.238	478	A	0.9794
1069	9.351	51.9	A	0.9794
1068	9.368	66.4	A	0.9794
1060	9.435	8.1	A	0.9794
1054	9.486	46.9	A	0.9794
1049	9.529	82.4	A	0.9794
1042	9.6	27.4	A	0.9794
1017	9.828	1.62e+3	A	0.9794
997.4	10.03	8.65	A	0.9794
993.6	10.06	264	A	0.9794
986.6	10.14	37.5	A	0.9794
932.3	10.73	0.102	A	0.9794
929.9	10.75	0.0233	A	0.9794
929.5	10.76	0.0446	A	0.9794
926	10.8	0.0287	A	0.9794
919.3	10.88	201	A	0.9794
910.1	10.99	51.5	A	0.9794
908.9	11	1.22	A	0.9794
898.4	11.13	5	A	0.9794
896.4	11.16	405	A	0.9794
895.5	11.17	3.66	A	0.9794
892.8	11.2	5.29	A	0.9794
890.4	11.23	2.64	A	0.9794
861.2	11.61	0.584	A	0.9794
859.1	11.64	20.1	A	0.9794
846.8	11.81	39.5	A	0.9794
840.2	11.9	4.86	A	0.9794
833.9	11.99	0.346	A	0.9794
829.4	12.06	0.0074	A	0.9794
825.5	12.11	0.0855	A	0.9794
817.6	12.23	0.394	A	0.9794
815.7	12.26	18	A	0.9794
798.2	12.53	2.3	A	0.9794
794.5	12.59	7.51	A	0.9794
791.1	12.64	0.643	A	0.9794
777.8	12.86	14	A	0.9794
774.2	12.92	6.33	A	0.9794
772.7	12.94	14.3	A	0.9794
771.8	12.96	6.55	A	0.9794
755.6	13.23	101	A	0.9794
748.9	13.35	2.59	A	0.9794
744.6	13.43	7.46	A	0.9794
742.8	13.46	93.2	A	0.9794
742.1	13.48	2.43	A	0.9794
740.5	13.5	2.99	A	0.9794
737.4	13.56	11.5	A	0.9794
728	13.74	2.05	A	0.9794
724.8	13.8	10.2	A	0.9794
719.3	13.9	5.1	A	0.9794
706.4	14.16	2.23	A	0.9794
703.7	14.21	12.2	A	0.9794
700.6	14.27	1.5	A	0.9794
695.7	14.37	2.29	A	0.9794
692.1	14.45	33.2	A	0.9794
684.7	14.61	2.09	A	0.9794
673.3	14.85	6.77	A	0.9794
672.8	14.86	11.3	A	0.9794
662.7	15.09	3.84	A	0.9794
659.8	15.16	3.63	A	0.9794
657.8	15.2	30.6	A	0.9794
654.5	15.28	2.28	A	0.9794
652.2	15.33	5.48	A	0.9794
631.9	15.83	0.782	A	0.9794
628	15.92	4.92	A	0.9794
626.2	15.97	0.0749	A	0.9794
618.8	16.16	2.24	A	0.9794
615.8	16.24	0.467	A	0.9794
610	16.39	1.02	A	0.9794
604.4	16.55	16	A	0.9794
602.8	16.59	0.511	A	0.9794
587.6	17.02	2.2	A	0.9794
575.4	17.38	0.98	A	0.9794
571.2	17.51	1.54	A	0.9794
567.9	17.61	1.25	A	0.9794
559.4	17.88	0.904	A	0.9794
550.9	18.15	0.129	A	0.9794
547.5	18.26	11.1	A	0.9794
546.2	18.31	4.95	A	0.9794
530.3	18.86	0.225	A	0.9794
526.6	18.99	12.3	A	0.9794
518.8	19.27	48.5	A	0.9794
505.1	19.8	0.4	A	0.9794
497.5	20.1	0.272	A	0.9794
488.8	20.46	1.13	A	0.9794
485.5	20.6	1.42	A	0.9794
468.4	21.35	0.515	A	0.9794
463.3	21.58	3.39	A	0.9794
457.1	21.88	1.15	A	0.9794
455	21.98	1.72	A	0.9794
446.9	22.37	0.478	A	0.9794
436.8	22.89	3.56	A	0.9794
434.1	23.04	3.54	A	0.9794
420.2	23.8	14.3	A	0.9794
404.3	24.73	43.2	A	0.9794
389.8	25.65	0.607	A	0.9794
373.8	26.75	0.158	A	0.9794
356.6	28.04	14.6	A	0.9794
354.6	28.2	0.529	A	0.9794
335.6	29.8	0.192	A	0.9794
319.4	31.3	0.546	A	0.9794
312.7	31.98	0.137	A	0.9794
307.9	32.47	0.116	A	0.9794
299.1	33.43	0.494	A	0.9794
287.1	34.83	1.34	A	0.9794
276	36.23	13.9	A	0.9794
275	36.37	10.5	A	0.9794
252.7	39.58	0.109	A	0.9794
234.1	42.71	1.13	A	0.9794
229.1	43.65	14.6	A	0.9794
206.2	48.49	38.6	A	0.9794
194.4	51.43	0.412	A	0.9794
172.9	57.83	0.881	A	0.9794
171.1	58.46	0.275	A	0.9794
158.9	62.94	1.04	A	0.9794
148	67.55	0.171	A	0.9794
133	75.21	0.414	A	0.9794
127.8	78.27	0.305	A	0.9794
121.5	82.31	0.958	A	0.9794
96.45	103.7	0.0724	A	0.9794
74.42	134.4	0.209	A	0.9794
72.86	137.3	0.108	A	0.9794
67.42	148.3	0.0527	A	0.9794
58.88	169.8	0.0106	A	0.9794
46.55	214.8	0.0412	A	0.9794
43.24	231.3	0.25	A	0.9794
22.15	451.5	0.0277	A	0.9794
12.14	823.8	0.0165	A	0.9794
6.526	1532	0.0109	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