NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3148	3.177	8.86	A	0.9597
3146	3.179	6.2	A	0.9597
3145	3.18	29.8	A	0.9597
3128	3.197	59.6	A	0.9597
3128	3.197	33.8	A	0.9597
3124	3.201	9.7	A	0.9597
3121	3.204	40.2	A	0.9597
3119	3.207	116	A	0.9597
3108	3.217	0.944	A	0.9597
3108	3.217	1.43	A	0.9597
3106	3.22	8.1	A	0.9597
3104	3.221	1.74	A	0.9597
3102	3.224	14	A	0.9597
3101	3.225	9.81	A	0.9597
3100	3.226	9.07	A	0.9597
3099	3.227	3.06	A	0.9597
3096	3.23	35.8	A	0.9597
3092	3.234	8.73	A	0.9597
3087	3.239	22.7	A	0.9597
3086	3.24	10.7	A	0.9597
3083	3.244	36.1	A	0.9597
3082	3.245	27.8	A	0.9597
3081	3.246	4.52	A	0.9597
3080	3.246	11.8	A	0.9597
3075	3.252	0.0863	A	0.9597
3074	3.253	2.67	A	0.9597
3071	3.257	0.545	A	0.9597
3068	3.26	0.43	A	0.9597
1615	6.192	0.755	A	0.9691
1610	6.21	11.5	A	0.9691
1609	6.216	42.6	A	0.9691
1605	6.229	20.9	A	0.9691
1597	6.262	176	A	0.9691
1594	6.274	1.34e+3	A	0.9691
1586	6.305	1.17	A	0.9691
1581	6.326	71.7	A	0.9691
1574	6.355	4.13	A	0.9691
1569	6.373	401	A	0.9691
1564	6.392	22.2	A	0.9691
1563	6.399	903	A	0.9691
1559	6.415	869	A	0.9691
1546	6.47	295	A	0.9691
1538	6.504	38	A	0.9691
1536	6.51	72.9	A	0.9691
1519	6.583	225	A	0.9691
1505	6.644	29.2	A	0.9691
1498	6.674	121	A	0.9691
1494	6.693	0.958	A	0.9691
1490	6.711	44.7	A	0.9691
1486	6.731	55.4	A	0.9691
1473	6.79	137	A	0.9691
1462	6.84	64.9	A	0.9691
1456	6.869	8.21	A	0.9691
1452	6.888	1.98	A	0.9691
1449	6.899	40.3	A	0.9691
1445	6.921	51.9	A	0.9691
1443	6.928	107	A	0.9691
1440	6.943	369	A	0.9691
1432	6.982	264	A	0.9691
1427	7.007	56.8	A	0.9691
1403	7.126	15.5	A	0.9691
1402	7.133	4.35	A	0.9691
1397	7.16	87.7	A	0.9691
1373	7.282	19	A	0.9691
1359	7.361	1.97	A	0.9691
1351	7.401	78.4	A	0.9691
1350	7.41	63.6	A	0.9691
1344	7.441	6.76	A	0.9691
1338	7.471	91	A	0.9691
1336	7.484	362	A	0.9691
1331	7.511	126	A	0.9691
1327	7.534	172	A	0.9691
1326	7.543	155	A	0.9691
1320	7.574	1.73	A	0.9691
1318	7.586	46.4	A	0.9691
1310	7.631	36.7	A	0.9691
1308	7.648	14.9	A	0.9691
1300	7.692	45.6	A	0.9691
1292	7.741	6.68	A	0.9691
1286	7.778	6.43	A	0.9691
1282	7.802	84.1	A	0.9691
1265	7.906	541	A	0.9691
1261	7.929	0.879	A	0.9691
1258	7.949	534	A	0.9691
1248	8.013	107	A	0.9691
1243	8.044	371	A	0.9691
1238	8.077	217	A	0.9691
1237	8.082	730	A	0.9691
1232	8.117	1.31e+3	A	0.9691
1217	8.214	280	A	0.9691
1212	8.25	163	A	0.9691
1206	8.289	88.6	A	0.9691
1200	8.334	15	A	0.9691
1187	8.423	163	A	0.9691
1178	8.488	499	A	0.9691
1176	8.505	83.3	A	0.9691
1173	8.524	0.843	A	0.9691
1165	8.584	6.36	A	0.9691
1161	8.611	58.2	A	0.9691
1150	8.699	38.9	A	0.9691
1133	8.828	2.84	A	0.9691
1122	8.909	3.41	A	0.9691
1119	8.934	83.4	A	0.9691
1109	9.013	1.92	A	0.9691
1109	9.02	357	A	0.9691
1103	9.063	12.5	A	0.9691
1079	9.268	8.73	A	0.9794
1075	9.303	31.5	A	0.9794
1072	9.328	37.4	A	0.9794
1067	9.371	4.61	A	0.9794
1064	9.395	5.82	A	0.9794
1059	9.442	0.218	A	0.9794
1052	9.508	123	A	0.9794
1033	9.682	6.13	A	0.9794
1002	9.983	38.9	A	0.9794
1001	9.995	5.56	A	0.9794
995.1	10.05	2.04	A	0.9794
990.9	10.09	3.35	A	0.9794
987.9	10.12	2.71	A	0.9794
978.9	10.22	0.0635	A	0.9794
974.9	10.26	0.0537	A	0.9794
973.5	10.27	0.0354	A	0.9794
966.4	10.35	0.0175	A	0.9794
964.8	10.36	0.0306	A	0.9794
956.2	10.46	0.0075	A	0.9794
938.5	10.66	0.137	A	0.9794
931.5	10.74	1.84	A	0.9794
929	10.76	0.0368	A	0.9794
918.2	10.89	0.31	A	0.9794
916.7	10.91	0.182	A	0.9794
906.9	11.03	48.5	A	0.9794
896.6	11.15	0.117	A	0.9794
881.5	11.34	0.0611	A	0.9794
866	11.55	10.5	A	0.9794
859.9	11.63	3.42	A	0.9794
856	11.68	3.86	A	0.9794
853.9	11.71	0.752	A	0.9794
852	11.74	0.0838	A	0.9794
848.4	11.79	0.411	A	0.9794
843.9	11.85	8.57	A	0.9794
839.8	11.91	10.1	A	0.9794
833.2	12	8.24	A	0.9794
827.3	12.09	35.4	A	0.9794
820.8	12.18	6.87	A	0.9794
807.6	12.38	0.639	A	0.9794
799.1	12.51	0.958	A	0.9794
792.7	12.62	0.0263	A	0.9794
786.8	12.71	47	A	0.9794
776.3	12.88	16.7	A	0.9794
770.8	12.97	3.05	A	0.9794
764.3	13.08	19.3	A	0.9794
760.7	13.15	38.6	A	0.9794
757.1	13.21	8.54	A	0.9794
755.1	13.24	70.3	A	0.9794
748.5	13.36	42.6	A	0.9794
746.4	13.4	11.2	A	0.9794
743.8	13.44	6.74	A	0.9794
731.4	13.67	3.05	A	0.9794
726.4	13.77	3.21	A	0.9794
722.2	13.85	14.8	A	0.9794
716	13.97	12.8	A	0.9794
715	13.99	10.5	A	0.9794
706.1	14.16	5.35	A	0.9794
703.1	14.22	2.25	A	0.9794
701.8	14.25	126	A	0.9794
695.6	14.38	66.9	A	0.9794
692	14.45	2.94	A	0.9794
680.9	14.69	0.795	A	0.9794
678.4	14.74	7.82	A	0.9794
659.1	15.17	1.19	A	0.9794
655.9	15.25	0.986	A	0.9794
652.8	15.32	1.62	A	0.9794
634.6	15.76	4.04	A	0.9794
626.1	15.97	4.09	A	0.9794
624	16.03	177	A	0.9794
618.6	16.16	21.7	A	0.9794
615.4	16.25	17.1	A	0.9794
610.9	16.37	0.788	A	0.9794
607	16.48	16.5	A	0.9794
601	16.64	2.09	A	0.9794
582.4	17.17	0.93	A	0.9794
581.2	17.21	19.7	A	0.9794
556.2	17.98	3.84	A	0.9794
552	18.11	3.23	A	0.9794
547.4	18.27	0.0285	A	0.9794
544.8	18.35	0.184	A	0.9794
526.3	19	0.385	A	0.9794
517.8	19.31	0.333	A	0.9794
515.7	19.39	3.98	A	0.9794
513.1	19.49	3.57	A	0.9794
491.5	20.34	5.43	A	0.9794
479.6	20.85	1.32	A	0.9794
476.4	20.99	0.168	A	0.9794
465.4	21.48	5.08	A	0.9794
463.4	21.58	1.03	A	0.9794
461.6	21.66	3.43	A	0.9794
447.4	22.35	0.0911	A	0.9794
442.1	22.62	0.432	A	0.9794
434.4	23.02	0.607	A	0.9794
428.1	23.36	4.12	A	0.9794
423.7	23.6	1.5	A	0.9794
414.4	24.13	0.362	A	0.9794
412.2	24.26	2.46	A	0.9794
406.6	24.59	23.2	A	0.9794
402.7	24.83	4.95	A	0.9794
393.1	25.44	0.943	A	0.9794
387.4	25.82	22.3	A	0.9794
348.6	28.69	0.142	A	0.9794
339.7	29.44	0.199	A	0.9794
321.1	31.14	1.9	A	0.9794
316.4	31.6	1.85	A	0.9794
303.7	32.93	8.12	A	0.9794
303	33.01	22	A	0.9794
287.1	34.83	0.347	A	0.9794
272.2	36.73	4.88	A	0.9794
268.4	37.26	0.129	A	0.9794
251.2	39.81	5.09	A	0.9794
233.2	42.88	1.31	A	0.9794
214.6	46.59	0.336	A	0.9794
209.6	47.72	3.42	A	0.9794
182.6	54.76	0.209	A	0.9794
161.6	61.87	0.399	A	0.9794
160.8	62.19	2.38	A	0.9794
143.7	69.58	2.02	A	0.9794
140	71.43	0.58	A	0.9794
124.8	80.12	0.603	A	0.9794
112.5	88.91	2.43	A	0.9794
107.7	92.84	0.561	A	0.9794
103.2	96.91	0.287	A	0.9794
92.42	108.2	0.0316	A	0.9794
70.26	142.3	0.111	A	0.9794
66.18	151.1	0.0734	A	0.9794
56.61	176.6	0.582	A	0.9794
47.55	210.3	0.157	A	0.9794
39.6	252.5	0.0052	A	0.9794
31.94	313.1	0.162	A	0.9794
21.42	466.8	0.11	A	0.9794
13.33	750.4	0.0099	A	0.9794
6.224	1607	0.0183	A	0.9794
5.821	1718	0.0035	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