NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3136	3.189	16.5	A	0.9597
3129	3.196	35.1	A	0.9597
3105	3.221	86.2	A	0.9597
3101	3.225	112	A	0.9597
3099	3.227	3.72	A	0.9597
3097	3.229	81.6	A	0.9597
3094	3.232	37.2	A	0.9597
3091	3.235	5.55	A	0.9597
3090	3.236	8.5	A	0.9597
3085	3.241	32.6	A	0.9597
3085	3.242	8.45	A	0.9597
3082	3.245	1.57	A	0.9597
3080	3.247	0.546	A	0.9597
3077	3.25	3.19	A	0.9597
3077	3.25	0.983	A	0.9597
3067	3.26	0.141	A	0.9597
3060	3.268	81.6	A	0.9597
3057	3.271	72.7	A	0.9597
3047	3.281	46.5	A	0.9597
3046	3.283	54	A	0.9597
3043	3.286	0.368	A	0.9597
3042	3.287	64.3	A	0.9597
3042	3.288	123	A	0.9597
3040	3.289	22	A	0.9597
1610	6.211	15.5	A	0.9691
1608	6.217	4.59	A	0.9691
1597	6.261	137	A	0.9691
1596	6.267	62.6	A	0.9691
1590	6.289	9.77	A	0.9691
1587	6.302	16.9	A	0.9691
1585	6.31	48.8	A	0.9691
1577	6.34	9.28	A	0.9691
1576	6.347	82.9	A	0.9691
1573	6.357	126	A	0.9691
1571	6.365	78.4	A	0.9691
1568	6.379	71.7	A	0.9691
1549	6.456	468	A	0.9691
1547	6.464	609	A	0.9691
1536	6.512	199	A	0.9691
1531	6.531	45.2	A	0.9691
1519	6.583	23.3	A	0.9691
1513	6.61	34.3	A	0.9691
1503	6.652	2.49	A	0.9691
1500	6.665	91	A	0.9691
1490	6.713	8.92	A	0.9691
1483	6.745	11.7	A	0.9691
1477	6.769	21.6	A	0.9691
1473	6.788	3.09	A	0.9691
1464	6.829	36	A	0.9691
1460	6.848	11.8	A	0.9691
1452	6.885	74.6	A	0.9691
1446	6.918	23.6	A	0.9691
1433	6.977	28	A	0.9691
1431	6.989	622	A	0.9691
1424	7.024	24.7	A	0.9691
1415	7.067	26.9	A	0.9691
1411	7.089	0.879	A	0.9691
1406	7.112	26.3	A	0.9691
1399	7.15	121	A	0.9691
1391	7.191	57.1	A	0.9691
1387	7.212	10.4	A	0.9691
1376	7.266	22.9	A	0.9691
1374	7.279	0.0091	A	0.9691
1364	7.333	14.6	A	0.9691
1359	7.36	36.2	A	0.9691
1352	7.399	11	A	0.9691
1346	7.432	25.9	A	0.9691
1338	7.474	57	A	0.9691
1336	7.488	62.7	A	0.9691
1333	7.504	53.6	A	0.9691
1330	7.519	92.5	A	0.9691
1327	7.534	14.5	A	0.9691
1325	7.547	124	A	0.9691
1321	7.569	17	A	0.9691
1319	7.582	16.8	A	0.9691
1311	7.627	40.1	A	0.9691
1303	7.677	10.9	A	0.9691
1299	7.696	378	A	0.9691
1297	7.713	209	A	0.9691
1291	7.745	534	A	0.9691
1278	7.823	150	A	0.9691
1271	7.869	411	A	0.9691
1267	7.89	263	A	0.9691
1256	7.964	43.8	A	0.9691
1253	7.981	63.7	A	0.9691
1247	8.016	124	A	0.9691
1245	8.034	519	A	0.9691
1237	8.087	73.2	A	0.9691
1228	8.14	5.34	A	0.9691
1214	8.237	250	A	0.9691
1208	8.276	106	A	0.9691
1202	8.32	47	A	0.9691
1198	8.348	115	A	0.9691
1189	8.407	195	A	0.9691
1181	8.468	13.7	A	0.9691
1173	8.524	5.64	A	0.9691
1167	8.569	11.3	A	0.9691
1162	8.605	41.9	A	0.9691
1158	8.638	5.51	A	0.9691
1140	8.772	83.1	A	0.9691
1137	8.793	15.8	A	0.9691
1129	8.858	6.07	A	0.9691
1127	8.873	3.43	A	0.9691
1107	9.032	8.86	A	0.9691
1100	9.092	441	A	0.9691
1096	9.124	33.6	A	0.9691
1093	9.148	89.3	A	0.9691
1090	9.176	168	A	0.9691
1081	9.255	813	A	0.9794
1079	9.271	237	A	0.9691
1074	9.313	30.6	A	0.9794
1064	9.396	123	A	0.9794
1061	9.429	64	A	0.9794
1051	9.51	72	A	0.9794
1041	9.608	613	A	0.9794
999.9	10	59.4	A	0.9794
996.7	10.03	20.5	A	0.9794
986.3	10.14	8.63	A	0.9794
960	10.42	0.0789	A	0.9794
937.1	10.67	0.0547	A	0.9794
930.5	10.75	0.0097	A	0.9794
919.2	10.88	32.9	A	0.9794
917.2	10.9	1.95	A	0.9794
913.4	10.95	0.766	A	0.9794
911.6	10.97	1.45	A	0.9794
903.2	11.07	0.643	A	0.9794
899.4	11.12	11.1	A	0.9794
899	11.12	395	A	0.9794
895.7	11.16	1.4	A	0.9794
881.7	11.34	7.41	A	0.9794
874.5	11.44	4.61	A	0.9794
867.6	11.53	0.265	A	0.9794
859.1	11.64	2.01	A	0.9794
847.4	11.8	2.78	A	0.9794
839.1	11.92	132	A	0.9794
835.8	11.96	7.28	A	0.9794
835.4	11.97	74.7	A	0.9794
829.8	12.05	0.214	A	0.9794
827.3	12.09	4.4	A	0.9794
826.2	12.1	1.12	A	0.9794
816.6	12.25	3.31	A	0.9794
806.2	12.4	7.72	A	0.9794
796	12.56	0.634	A	0.9794
792.3	12.62	1.98	A	0.9794
784.5	12.75	9.63	A	0.9794
775.8	12.89	22.8	A	0.9794
772.8	12.94	23.6	A	0.9794
771.6	12.96	2.41	A	0.9794
770.1	12.99	17.9	A	0.9794
763.4	13.1	7.04	A	0.9794
756.8	13.21	106	A	0.9794
750	13.33	4.36	A	0.9794
746.8	13.39	47.7	A	0.9794
742.6	13.47	28.1	A	0.9794
732.8	13.65	4.3	A	0.9794
728.8	13.72	0.164	A	0.9794
721.2	13.87	9.82	A	0.9794
718.5	13.92	0.802	A	0.9794
718	13.93	11.5	A	0.9794
713.5	14.02	4.06	A	0.9794
704.5	14.19	4.23	A	0.9794
700.5	14.27	5.75	A	0.9794
699.5	14.3	7.14	A	0.9794
689.6	14.5	41	A	0.9794
686.3	14.57	10.2	A	0.9794
681	14.68	8.89	A	0.9794
679.7	14.71	0.878	A	0.9794
677.2	14.77	1.08	A	0.9794
663.8	15.06	3.89	A	0.9794
658.1	15.2	0.882	A	0.9794
656.2	15.24	33.4	A	0.9794
640.1	15.62	0.597	A	0.9794
639.4	15.64	0.841	A	0.9794
635.6	15.73	0.225	A	0.9794
634.5	15.76	0.54	A	0.9794
626.3	15.97	2.22	A	0.9794
617	16.21	0.545	A	0.9794
612.6	16.32	15.1	A	0.9794
608.3	16.44	4	A	0.9794
605.3	16.52	16	A	0.9794
599.8	16.67	1.19	A	0.9794
595	16.81	0.125	A	0.9794
585.1	17.09	0.825	A	0.9794
577.3	17.32	2.88	A	0.9794
575.2	17.38	0.805	A	0.9794
572.7	17.46	1.37	A	0.9794
566.2	17.66	0.0622	A	0.9794
559.1	17.89	4.92	A	0.9794
555.5	18	0.645	A	0.9794
551.4	18.14	3.24	A	0.9794
548.9	18.22	10.7	A	0.9794
542.9	18.42	5.11	A	0.9794
540	18.52	8.6	A	0.9794
531.3	18.82	0.502	A	0.9794
529.9	18.87	1.88	A	0.9794
516.8	19.35	0.84	A	0.9794
496.7	20.13	0.328	A	0.9794
488.7	20.46	0.342	A	0.9794
481.6	20.76	2.15	A	0.9794
479.1	20.87	1.13	A	0.9794
478	20.92	0.77	A	0.9794
466.4	21.44	0.598	A	0.9794
453.8	22.04	0.816	A	0.9794
449.8	22.23	4.16	A	0.9794
448.9	22.28	4.54	A	0.9794
445.1	22.46	1.51	A	0.9794
430.4	23.23	8.89	A	0.9794
408.6	24.47	37.7	A	0.9794
396.3	25.23	7.16	A	0.9794
383.6	26.07	0.528	A	0.9794
381.5	26.21	0.139	A	0.9794
370.7	26.97	1.11	A	0.9794
364.9	27.4	32.3	A	0.9794
347.8	28.75	7.36	A	0.9794
340.8	29.35	0.146	A	0.9794
331.8	30.14	6.76	A	0.9794
322.4	31.02	0.565	A	0.9794
314.9	31.76	0.308	A	0.9794
299	33.45	5.69	A	0.9794
291.5	34.3	0.297	A	0.9794
284.7	35.12	6.97	A	0.9794
282.1	35.45	0.136	A	0.9794
276.4	36.18	1.28	A	0.9794
255.7	39.11	0.237	A	0.9794
250.1	39.99	3.72	A	0.9794
230.4	43.4	1.98	A	0.9794
212.7	47.02	0.799	A	0.9794
200.8	49.8	7.64	A	0.9794
199.2	50.2	50.2	A	0.9794
170.2	58.75	0.738	A	0.9794
166.2	60.18	0.253	A	0.9794
159	62.91	0.925	A	0.9794
140.6	71.14	0.275	A	0.9794
130	76.92	0.485	A	0.9794
124	80.67	2.08	A	0.9794
115.8	86.34	0.334	A	0.9794
113.1	88.38	0.231	A	0.9794
92.7	107.9	0.171	A	0.9794
79.51	125.8	0.0321	A	0.9794
71.99	138.9	0.335	A	0.9794
60.67	164.8	0.0325	A	0.9794
45.63	219.1	0.245	A	0.9794
25.59	390.8	0.0014	A	0.9794
19.81	504.7	0.0347	A	0.9794
12.51	799.4	0.0077	A	0.9794
7.207	1387	0.0099	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