NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3091	3.235	11.4	A'	0.9597
3090	3.236	8.35	A'	0.9597
3090	3.237	1.38	A'	0.9597
3089	3.238	13.3	A'	0.9597
3088	3.238	8.87	A'	0.9597
3077	3.25	0.0113	A'	0.9597
3077	3.25	0.514	A'	0.9597
3076	3.251	0.743	A'	0.9597
3075	3.252	0.356	A'	0.9597
3075	3.252	0.0415	A'	0.9597
3074	3.253	0.041	A'	0.9597
3073	3.255	2.52	A'	0.9597
3071	3.256	2.24	A'	0.9597
3071	3.257	2.85	A'	0.9597
3071	3.257	2.46	A'	0.9597
3070	3.257	0.478	A'	0.9597
3068	3.259	0.362	A'	0.9597
3062	3.265	4.58	A'	0.9597
2883	3.469	2.62	A"	0.9597
2871	3.483	54.4	A'	0.9597
1616	6.187	34.1	A'	0.9691
1610	6.213	203	A'	0.9691
1608	6.22	183	A'	0.9691
1605	6.232	126	A'	0.9691
1597	6.26	105	A'	0.9691
1594	6.273	4.07	A'	0.9691
1587	6.302	290	A'	0.9691
1583	6.318	25.4	A'	0.9691
1581	6.325	48	A'	0.9691
1577	6.342	14.2	A'	0.9691
1564	6.395	57.3	A'	0.9691
1562	6.403	60	A'	0.9691
1549	6.457	189	A'	0.9691
1543	6.479	21.5	A'	0.9691
1538	6.503	80.7	A'	0.9691
1524	6.564	219	A'	0.9691
1515	6.6	168	A'	0.9691
1504	6.647	157	A'	0.9691
1502	6.66	41.5	A'	0.9691
1489	6.715	25.9	A'	0.9691
1487	6.726	0.253	A'	0.9691
1479	6.761	24.7	A'	0.9691
1473	6.788	78.8	A'	0.9691
1465	6.828	68.4	A'	0.9691
1461	6.845	15.1	A'	0.9691
1458	6.861	36	A'	0.9691
1451	6.893	9.38	A'	0.9691
1443	6.929	5.38	A'	0.9691
1437	6.957	4.7	A'	0.9691
1435	6.971	2.22	A'	0.9691
1426	7.013	111	A'	0.9691
1424	7.021	3.83	A'	0.9691
1421	7.039	0.268	A'	0.9691
1413	7.079	10.9	A'	0.9691
1409	7.098	53.9	A'	0.9691
1404	7.125	0.526	A'	0.9691
1403	7.128	9.15	A'	0.9691
1397	7.16	26.2	A'	0.9691
1396	7.165	6.09	A'	0.9691
1394	7.173	54.8	A'	0.9691
1389	7.197	88.8	A'	0.9691
1386	7.215	5.55	A'	0.9691
1382	7.235	3.23	A'	0.9691
1377	7.261	14.9	A'	0.9691
1369	7.302	86.4	A'	0.9691
1365	7.326	26.9	A'	0.9691
1361	7.346	73.5	A'	0.9691
1359	7.359	46.1	A'	0.9691
1356	7.374	45.7	A'	0.9691
1351	7.4	164	A'	0.9691
1341	7.46	97.5	A'	0.9691
1337	7.479	83.5	A'	0.9691
1328	7.53	396	A'	0.9691
1321	7.571	76.5	A'	0.9691
1317	7.594	38.1	A'	0.9691
1311	7.628	162	A'	0.9691
1296	7.718	24.5	A'	0.9691
1284	7.786	50.9	A'	0.9691
1282	7.799	21.2	A'	0.9691
1278	7.823	79.7	A'	0.9691
1274	7.852	0.846	A'	0.9691
1258	7.951	61	A'	0.9691
1252	7.989	80.6	A'	0.9691
1235	8.097	10.1	A'	0.9691
1231	8.123	17.5	A'	0.9691
1215	8.232	12.9	A'	0.9691
1212	8.254	18.8	A'	0.9691
1204	8.303	21.9	A'	0.9691
1197	8.357	80.8	A'	0.9691
1195	8.37	16.6	A'	0.9691
1187	8.424	13.7	A'	0.9691
1184	8.445	61.6	A'	0.9691
1176	8.5	155	A'	0.9691
1173	8.526	8.73	A'	0.9691
1163	8.599	88.6	A'	0.9691
1158	8.635	0.914	A"	0.9691
1156	8.652	16.8	A'	0.9691
1147	8.715	4.97	A'	0.9691
1132	8.83	10.5	A'	0.9691
1127	8.874	4.67	A'	0.9691
1118	8.944	11.4	A'	0.9691
1116	8.958	10	A'	0.9691
1082	9.241	0.984	A'	0.9691
1073	9.316	4.91	A'	0.9794
1054	9.489	40.5	A'	0.9794
1034	9.672	11.2	A'	0.9794
1023	9.772	17.7	A'	0.9794
998.8	10.01	7.59	A'	0.9794
988.2	10.12	11.7	A'	0.9794
987.9	10.12	0.192	A"	0.9794
982.2	10.18	7.88	A'	0.9794
981.3	10.19	0.0395	A"	0.9794
980.4	10.2	0.22	A"	0.9794
977.1	10.23	0.068	A"	0.9794
974.8	10.26	0.0436	A"	0.9794
972.7	10.28	20.1	A'	0.9794
954.4	10.48	1.44	A"	0.9794
938.6	10.65	14.8	A'	0.9794
935.8	10.69	70.5	A"	0.9794
927	10.79	26.7	A"	0.9794
912.7	10.96	60.2	A"	0.9794
901.4	11.09	7.54	A"	0.9794
900.3	11.11	2.28	A'	0.9794
891.7	11.21	0.0127	A"	0.9794
890.6	11.23	6.15	A'	0.9794
886	11.29	0.567	A"	0.9794
876.7	11.41	5.61	A"	0.9794
856.2	11.68	5.94	A'	0.9794
851.4	11.75	34.6	A"	0.9794
836	11.96	0.0644	A'	0.9794
828.7	12.07	1.58	A'	0.9794
823.9	12.14	0.511	A"	0.9794
818	12.23	9.42	A'	0.9794
804.7	12.43	17.9	A"	0.9794
804.7	12.43	1.06	A'	0.9794
803.9	12.44	0.173	A"	0.9794
799.1	12.51	0.0965	A'	0.9794
797.1	12.55	0.0102	A"	0.9794
784.6	12.75	6.05	A"	0.9794
770	12.99	5.35	A'	0.9794
757.6	13.2	0.619	A'	0.9794
748.7	13.36	1.58	A'	0.9794
747.8	13.37	0.177	A"	0.9794
744.1	13.44	0.0026	A"	0.9794
741.2	13.49	0.128	A"	0.9794
735.8	13.59	0.0164	A"	0.9794
726.1	13.77	4.88	A'	0.9794
716.6	13.95	1.45	A"	0.9794
713.1	14.02	2.31	A"	0.9794
712.8	14.03	0.129	A'	0.9794
704.6	14.19	2.83	A"	0.9794
695.4	14.38	5.42	A'	0.9794
695	14.39	0.655	A"	0.9794
682.2	14.66	0.423	A'	0.9794
681.9	14.67	0.956	A"	0.9794
653.2	15.31	0.279	A"	0.9794
646.3	15.47	0.358	A'	0.9794
642.4	15.57	0.763	A'	0.9794
641.2	15.6	0.0815	A"	0.9794
632.5	15.81	0.412	A'	0.9794
621.6	16.09	2.24	A'	0.9794
613.5	16.3	0.46	A'	0.9794
610.8	16.37	0.556	A"	0.9794
610.6	16.38	1.35	A'	0.9794
604.5	16.54	3.99	A"	0.9794
599.9	16.67	0.285	A"	0.9794
599.1	16.69	2.48	A"	0.9794
594.3	16.83	1.06	A"	0.9794
587	17.04	1.9	A'	0.9794
586.2	17.06	0.397	A"	0.9794
585	17.09	0.182	A'	0.9794
577.4	17.32	0.224	A"	0.9794
572.5	17.47	4.98	A"	0.9794
564.6	17.71	2.55	A"	0.9794
561.7	17.8	0.758	A"	0.9794
560	17.86	1.57	A"	0.9794
558.6	17.9	3.01	A'	0.9794
554.7	18.03	6.81	A"	0.9794
549.5	18.2	0.809	A'	0.9794
541	18.48	1.23	A'	0.9794
530.2	18.86	0.0019	A"	0.9794
530.2	18.86	3.73	A'	0.9794
520.9	19.2	0.598	A'	0.9794
510.2	19.6	1.17	A'	0.9794
502.3	19.91	0.267	A"	0.9794
481.8	20.75	0.55	A'	0.9794
479.6	20.85	12.1	A'	0.9794
476.2	21	1.92	A'	0.9794
473.5	21.12	0.129	A"	0.9794
462.8	21.61	1.39	A'	0.9794
443.7	22.54	0.0304	A"	0.9794
440.4	22.71	1.07	A'	0.9794
412.1	24.27	0.198	A"	0.9794
411.5	24.3	0.135	A'	0.9794
398.2	25.11	0.0355	A"	0.9794
397.3	25.17	0.811	A'	0.9794
395.8	25.27	1.09	A"	0.9794
386.4	25.88	0.183	A"	0.9794
382.9	26.12	0.0233	A"	0.9794
377.7	26.48	0.0156	A"	0.9794
370.2	27.01	3.52	A'	0.9794
367.8	27.19	0.0022	A"	0.9794
359.8	27.79	0.186	A"	0.9794
340.9	29.34	1.45	A'	0.9794
337.6	29.62	0.681	A"	0.9794
321.6	31.09	0.0493	A'	0.9794
321.6	31.1	0.0005	A"	0.9794
308.4	32.43	0.141	A'	0.9794
299.7	33.36	0.208	A"	0.9794
294.4	33.97	0.174	A"	0.9794
270.1	37.02	1.74	A"	0.9794
269.8	37.06	5.85	A'	0.9794
254	39.36	0.204	A"	0.9794
242.6	41.21	0.289	A'	0.9794
233.2	42.89	0.552	A"	0.9794
231	43.28	3.12	A"	0.9794
230.8	43.32	1.36	A'	0.9794
216.7	46.15	4.71	A'	0.9794
215.3	46.46	0.0354	A"	0.9794
213.4	46.85	2.92	A"	0.9794
174.2	57.41	0.149	A"	0.9794
163	61.36	3.21	A"	0.9794
140.4	71.2	0.0213	A"	0.9794
128.9	77.6	0.451	A"	0.9794
115.5	86.6	0.194	A"	0.9794
111.5	89.68	0.214	A"	0.9794
83.03	120.4	1.02	A"	0.9794
67.61	147.9	0.801	A"	0.9794
49.58	201.7	5.15	A"	0.9794
37.82	264.4	0.21	A"	0.9794
32.09	311.6	1.22	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