NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.171	10.74	A	0.9597
3150	3.175	9.947	A	0.9597
3144	3.181	6.286	A	0.9597
3139	3.186	29.12	A	0.9597
3133	3.192	51.99	A	0.9597
3130	3.194	4.452	A	0.9597
3127	3.198	3.644	A	0.9597
3126	3.199	10.31	A	0.9597
3122	3.203	7.467	A	0.9597
3114	3.211	10.11	A	0.9597
3113	3.213	10.45	A	0.9597
3112	3.213	2.235	A	0.9597
3111	3.214	9.04	A	0.9597
3109	3.217	1.271	A	0.9597
3108	3.218	2.869	A	0.9597
3106	3.219	6.128	A	0.9597
3105	3.221	9.975	A	0.9597
3103	3.223	22.37	A	0.9597
3101	3.225	4.09	A	0.9597
3098	3.228	2.105	A	0.9597
3095	3.231	3.247	A	0.9597
3095	3.231	10.84	A	0.9597
3094	3.232	1.244	A	0.9597
3094	3.232	7.098	A	0.9597
3093	3.233	1.656	A	0.9597
3084	3.243	0.5365	A	0.9597
3083	3.243	0.9664	A	0.9597
3083	3.243	0.3115	A	0.9597
3083	3.244	0.4734	A	0.9597
3082	3.244	1.077	A	0.9597
1607	6.224	13.66	A	0.9691
1603	6.237	50.82	A	0.9691
1601	6.247	206.8	A	0.9691
1598	6.259	48.82	A	0.9691
1593	6.277	133.6	A	0.9691
1587	6.299	116	A	0.9691
1583	6.319	608	A	0.9691
1565	6.388	385.9	A	0.9691
1563	6.4	662.9	A	0.9691
1561	6.407	223.9	A	0.9691
1558	6.418	260.8	A	0.9691
1552	6.443	44.27	A	0.9691
1549	6.456	284.8	A	0.9691
1543	6.482	875.1	A	0.9691
1536	6.508	133.8	A	0.9691
1533	6.523	92.04	A	0.9691
1528	6.545	63.69	A	0.9691
1513	6.609	142.5	A	0.9691
1510	6.622	54.48	A	0.9691
1501	6.662	1.322	A	0.9691
1495	6.691	14.99	A	0.9691
1490	6.713	13.13	A	0.9691
1478	6.764	134.3	A	0.9691
1474	6.785	19.99	A	0.9691
1468	6.811	54.91	A	0.9691
1457	6.864	500.4	A	0.9691
1452	6.885	0.6643	A	0.9691
1446	6.914	221.4	A	0.9691
1444	6.923	193.8	A	0.9691
1444	6.927	13.13	A	0.9691
1442	6.934	37.26	A	0.9691
1434	6.974	11.17	A	0.9691
1433	6.979	44.21	A	0.9691
1416	7.06	404.8	A	0.9691
1409	7.095	16.17	A	0.9691
1407	7.109	84.86	A	0.9691
1400	7.144	200.7	A	0.9691
1382	7.234	152.9	A	0.9691
1380	7.246	358.9	A	0.9691
1375	7.273	84.39	A	0.9691
1365	7.325	122.8	A	0.9691
1360	7.352	8.321	A	0.9691
1350	7.409	90.2	A	0.9691
1348	7.419	42.41	A	0.9691
1345	7.436	123.6	A	0.9691
1343	7.446	263.3	A	0.9691
1340	7.464	32.89	A	0.9691
1332	7.506	88.24	A	0.9691
1327	7.535	235.2	A	0.9691
1326	7.539	870	A	0.9691
1321	7.569	125.5	A	0.9691
1319	7.583	66.83	A	0.9691
1315	7.607	253.1	A	0.9691
1314	7.611	90.86	A	0.9691
1310	7.635	351.8	A	0.9691
1298	7.703	839	A	0.9691
1292	7.742	124.8	A	0.9691
1286	7.774	4.354	A	0.9691
1278	7.826	265.8	A	0.9691
1268	7.885	367.3	A	0.9691
1265	7.907	4.644	A	0.9691
1258	7.947	188.8	A	0.9691
1253	7.98	8.454	A	0.9691
1249	8.008	6.482	A	0.9691
1245	8.033	14.84	A	0.9691
1240	8.063	16.85	A	0.9691
1227	8.152	963.4	A	0.9691
1221	8.19	42.25	A	0.9691
1212	8.253	25.3	A	0.9691
1200	8.335	53.33	A	0.9691
1189	8.411	4.754	A	0.9691
1188	8.419	23.25	A	0.9691
1179	8.481	102.6	A	0.9691
1177	8.494	90.2	A	0.9691
1175	8.512	32.6	A	0.9691
1173	8.529	21.71	A	0.9691
1163	8.598	1.146	A	0.9691
1156	8.652	108.8	A	0.9691
1147	8.719	8.449	A	0.9691
1136	8.804	5.167	A	0.9691
1129	8.86	12.01	A	0.9691
1127	8.873	3.178	A	0.9691
1123	8.906	3.151	A	0.9691
1114	8.979	118.1	A	0.9691
1108	9.026	5.818	A	0.9691
1093	9.148	11.88	A	0.9691
1074	9.31	1.965	A	0.9794
1069	9.354	9.758	A	0.9794
1064	9.398	5.046	A	0.9794
1059	9.441	51.39	A	0.9794
1055	9.48	213.5	A	0.9794
1053	9.497	0.2724	A	0.9794
1050	9.523	20.44	A	0.9794
1026	9.746	177.6	A	0.9794
1009	9.913	66.65	A	0.9794
995.5	10.04	98.26	A	0.9794
992.2	10.08	2.187	A	0.9794
991.2	10.09	0.1452	A	0.9794
990.6	10.1	1.222	A	0.9794
989.3	10.11	29.75	A	0.9794
989	10.11	0.1692	A	0.9794
988	10.12	142.5	A	0.9794
987.3	10.13	2.493	A	0.9794
984.9	10.15	0.1984	A	0.9794
963.3	10.38	20.6	A	0.9794
956	10.46	0.0076	A	0.9794
947.4	10.56	0.3342	A	0.9794
947	10.56	0.9638	A	0.9794
941.4	10.62	0.5107	A	0.9794
937.6	10.67	0.0375	A	0.9794
936.1	10.68	0.0797	A	0.9794
927.9	10.78	0.3173	A	0.9794
922.6	10.84	0.0408	A	0.9794
910	10.99	20.26	A	0.9794
885.8	11.29	4.383	A	0.9794
868.8	11.51	14.7	A	0.9794
865.6	11.55	4.634	A	0.9794
858.2	11.65	7.018	A	0.9794
856.5	11.67	0.0771	A	0.9794
855.8	11.69	0.0093	A	0.9794
852.5	11.73	0.3034	A	0.9794
848.1	11.79	1.177	A	0.9794
845.9	11.82	1.338	A	0.9794
840.8	11.89	38.71	A	0.9794
832.4	12.01	24.5	A	0.9794
829.2	12.06	51.14	A	0.9794
816.7	12.24	25.16	A	0.9794
815.3	12.27	38.36	A	0.9794
813.4	12.29	6.331	A	0.9794
809.5	12.35	32.54	A	0.9794
772.4	12.95	7.273	A	0.9794
767.4	13.03	14.32	A	0.9794
765.5	13.06	0.1717	A	0.9794
762.6	13.11	9.385	A	0.9794
758.4	13.19	2.553	A	0.9794
757.5	13.2	94.6	A	0.9794
757.2	13.21	37.73	A	0.9794
754.4	13.26	106.9	A	0.9794
744.9	13.43	86.22	A	0.9794
744.1	13.44	22.72	A	0.9794
740.8	13.5	4.189	A	0.9794
737.2	13.56	2.675	A	0.9794
728.1	13.73	0.194	A	0.9794
723.7	13.82	5.436	A	0.9794
715.2	13.98	3.672	A	0.9794
712.3	14.04	2.109	A	0.9794
711.8	14.05	8.192	A	0.9794
701.8	14.25	0.92	A	0.9794
699.7	14.29	0.1512	A	0.9794
698.8	14.31	0.7772	A	0.9794
690.2	14.49	157	A	0.9794
689.7	14.5	96.27	A	0.9794
686.1	14.58	36.6	A	0.9794
676.5	14.78	138.7	A	0.9794
674.6	14.82	64.46	A	0.9794
662.4	15.1	4.562	A	0.9794
652.5	15.33	0.7757	A	0.9794
639.5	15.64	0.348	A	0.9794
637.3	15.69	7.136	A	0.9794
631.6	15.83	0.9937	A	0.9794
625.9	15.98	19.96	A	0.9794
618.7	16.16	3.848	A	0.9794
611.3	16.36	16.66	A	0.9794
606.4	16.49	0.3618	A	0.9794
601.9	16.62	12.16	A	0.9794
597	16.75	27.25	A	0.9794
592.2	16.89	0.126	A	0.9794
589.7	16.96	0.0286	A	0.9794
584.8	17.1	4.105	A	0.9794
571.2	17.51	1.279	A	0.9794
541.2	18.48	10.18	A	0.9794
537.7	18.6	0.3251	A	0.9794
535.5	18.67	29.98	A	0.9794
533.1	18.76	3.746	A	0.9794
520.4	19.22	1.276	A	0.9794
514.9	19.42	0.63	A	0.9794
507.3	19.71	0.8661	A	0.9794
506.3	19.75	1.165	A	0.9794
497.2	20.11	31.75	A	0.9794
482.4	20.73	10.43	A	0.9794
478.8	20.89	0.5646	A	0.9794
470.9	21.24	1.874	A	0.9794
468.4	21.35	11.32	A	0.9794
462.1	21.64	2.139	A	0.9794
460.8	21.7	0.7073	A	0.9794
458.4	21.81	2.482	A	0.9794
445.5	22.44	0.0231	A	0.9794
438.9	22.78	1.194	A	0.9794
429.8	23.27	21.08	A	0.9794
425.4	23.5	2.214	A	0.9794
420.7	23.77	2.817	A	0.9794
415	24.1	11.82	A	0.9794
409.9	24.4	53.68	A	0.9794
405.3	24.67	26.76	A	0.9794
400	25	1.851	A	0.9794
390.3	25.62	15.34	A	0.9794
382.3	26.16	2.107	A	0.9794
343.6	29.1	0.6941	A	0.9794
329.5	30.35	1.448	A	0.9794
310.9	32.17	0.065	A	0.9794
305.7	32.71	0.0323	A	0.9794
304.1	32.88	0.0264	A	0.9794
294.3	33.98	0.2751	A	0.9794
285.5	35.03	8.128	A	0.9794
282.7	35.37	2.244	A	0.9794
277.5	36.04	8.766	A	0.9794
273	36.62	0.9253	A	0.9794
260.7	38.36	6.597	A	0.9794
257.4	38.86	0.2831	A	0.9794
225.4	44.36	0.651	A	0.9794
206.3	48.46	11.54	A	0.9794
201.5	49.62	12.35	A	0.9794
180.6	55.36	11.18	A	0.9794
161.5	61.91	1.332	A	0.9794
154.3	64.79	3.217	A	0.9794
151.4	66.03	1.918	A	0.9794
143.6	69.62	0.0808	A	0.9794
125.7	79.56	1.438	A	0.9794
112.9	88.55	2.58	A	0.9794
110.8	90.29	0.8574	A	0.9794
101.5	98.56	1.849	A	0.9794
91.42	109.4	0.2492	A	0.9794
70.72	141.4	0.3209	A	0.9794
68.22	146.6	0.0414	A	0.9794
64.44	155.2	0.0118	A	0.9794
56.53	176.9	0.9976	A	0.9794
46.36	215.7	0.0235	A	0.9794
38.8	257.8	0.1156	A	0.9794
32.3	309.6	0.136	A	0.9794
28.17	354.9	0.1656	A	0.9794
24.11	414.8	0.3085	A	0.9794
15.2	657.7	0.3168	A	0.9794
6.258	1598	0.0085	A	0.9794
4.389	2279	0.0621	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS