NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3112	3.213	63.6	A₁	0.9597
3111	3.214	61.8	B₂	0.9597
3110	3.216	3.27	A₁	0.9597
3093	3.233	2.17	B₂	0.9597
3091	3.235	0.621	A₁	0.9597
3089	3.237	0.399	B₂	0.9597
3068	3.26	91.8	A₁	0.9597
3067	3.26	102	B₂	0.9597
3067	3.261	16	A₁	0.9597
3063	3.264	45.2	A₁	0.9597
3062	3.266	23.5	B₂	0.9597
3057	3.271	0.0419	A₁	0.9597
3057	3.271	38.5	B₂	0.9597
3051	3.277	2.83	B₂	0.9597
3051	3.278	6.6	A₁	0.9597
3050	3.279	15.7	B₂	0.9597
3048	3.28	14.2	A₁	0.9597
3048	3.281	13.4	B₂	0.9597
3047	3.282	6.14	A₁	0.9597
3046	3.283	1.69	B₂	0.9597
1631	6.13	7.58	A₁	0.9691
1625	6.153	19	B₂	0.9691
1613	6.202	6.93	A₁	0.9691
1612	6.204	0.0122	B₂	0.9691
1607	6.225	3.28	B₂	0.9691
1602	6.24	0.369	A₁	0.9691
1602	6.243	6.4	B₂	0.9691
1595	6.271	21.6	A₁	0.9691
1589	6.293	0.13	A₁	0.9691
1587	6.303	4.3	B₂	0.9691
1585	6.309	0.586	B₂	0.9691
1581	6.327	0.385	B₂	0.9691
1576	6.347	2.46	A₁	0.9691
1558	6.417	0.752	A₁	0.9691
1556	6.427	5.5	B₂	0.9691
1540	6.493	0.194	A₁	0.9691
1529	6.539	0.386	B₂	0.9691
1512	6.612	4.48	A₁	0.9691
1504	6.648	0.0206	A₁	0.9691
1497	6.68	0.817	B₂	0.9691
1494	6.695	0.111	B₂	0.9691
1492	6.7	0.123	A₁	0.9691
1479	6.759	0.831	A₁	0.9691
1476	6.777	0.714	B₂	0.9691
1468	6.812	1.32	B₂	0.9691
1462	6.841	1.8	B₂	0.9691
1459	6.852	0.317	A₁	0.9691
1452	6.888	2.34	A₁	0.9691
1449	6.903	0.143	B₂	0.9691
1438	6.956	2.32	A₁	0.9691
1438	6.956	1.94	B₂	0.9691
1417	7.059	5.68	B₂	0.9691
1414	7.071	0.81	A₁	0.9691
1412	7.084	5.86	A₁	0.9691
1407	7.107	0.252	B₂	0.9691
1404	7.124	0.431	B₂	0.9691
1402	7.134	0.337	A₁	0.9691
1395	7.17	2.33	B₂	0.9691
1393	7.178	5.38	A₁	0.9691
1390	7.196	10.2	A₁	0.9691
1381	7.244	0.287	B₂	0.9691
1380	7.246	1.05	A₁	0.9691
1376	7.268	0.0392	B₂	0.9691
1374	7.277	1.03	A₁	0.9691
1362	7.344	1.11	A₁	0.9691
1361	7.35	1.02	B₂	0.9691
1360	7.351	1.2	A₁	0.9691
1356	7.374	4.36	B₂	0.9691
1339	7.47	0.0732	B₂	0.9691
1332	7.508	0.197	A₁	0.9691
1328	7.53	2.53	A₁	0.9691
1326	7.54	2.71	B₂	0.9691
1321	7.571	0.891	A₁	0.9691
1319	7.584	2.93	A₁	0.9691
1311	7.626	3.66	B₂	0.9691
1294	7.731	3.08	A₁	0.9691
1293	7.735	7.27	B₂	0.9691
1287	7.772	0.452	A₁	0.9691
1280	7.814	0.234	B₂	0.9691
1273	7.854	0.0908	A₁	0.9691
1267	7.895	14.7	B₂	0.9691
1267	7.895	17.8	A₁	0.9691
1256	7.961	1.95	A₁	0.9691
1251	7.996	8.61	B₂	0.9691
1228	8.145	0.277	A₁	0.9691
1222	8.186	18.6	B₂	0.9691
1215	8.232	1.07	A₁	0.9691
1203	8.311	0.867	A₁	0.9691
1203	8.313	1.17	B₂	0.9691
1191	8.393	0.0068	B₂	0.9691
1187	8.427	0.138	A₁	0.9691
1178	8.488	0.0539	B₂	0.9691
1169	8.554	5.18	A₁	0.9691
1163	8.6	2.44	B₂	0.9691
1156	8.651	2.07	A₁	0.9691
1155	8.662	2.81	B₂	0.9691
1151	8.689	0.235	A₁	0.9691
1140	8.776	5.15	B₂	0.9691
1134	8.816	4.56	A₁	0.9691
1128	8.863	2.05	A₁	0.9691
1104	9.062	0.0722	A₁	0.9691
1098	9.107	0.113	B₂	0.9691
1088	9.194	0.0477	B₂	0.9691
1084	9.223	4	A₁	0.9691
1072	9.331	0.246	B₂	0.9794
1070	9.346	1.23	A₁	0.9794
1039	9.625	3.68	B₂	0.9794
1024	9.764	3.42	A₁	0.9794
995.4	10.05	0.905	B₂	0.9794
987.6	10.13	0.0258	B₂	0.9794
966.2	10.35	0	A₁	0.9794
956.1	10.46	0	A₂	0.9794
954.9	10.47	0.0042	B₁	0.9794
949.3	10.53	0	A₂	0.9794
946.8	10.56	0.0047	B₁	0.9794
943.4	10.6	0.138	A₁	0.9794
940.8	10.63	0	A₂	0.9794
937.3	10.67	6.7	B₂	0.9794
927.8	10.78	3.99	B₁	0.9794
925	10.81	0	A₂	0.9794
904.3	11.06	0.471	B₂	0.9794
887.3	11.27	110	B₁	0.9794
880.5	11.36	0	A₂	0.9794
876.2	11.41	2.71	B₁	0.9794
868.1	11.52	0	A₂	0.9794
867.8	11.52	15.4	B₁	0.9794
863.2	11.59	0.0401	B₂	0.9794
853.7	11.71	0	A₂	0.9794
848.1	11.79	4.52	A₁	0.9794
843.2	11.86	4.84	B₂	0.9794
831	12.03	0.484	A₁	0.9794
826.2	12.1	2.82	A₁	0.9794
816	12.25	2.41	B₁	0.9794
808	12.38	0	A₂	0.9794
803.3	12.45	1.46	A₁	0.9794
802.5	12.46	0	A₂	0.9794
798.7	12.52	2.97	B₁	0.9794
793.8	12.6	0	B₂	0.9794
787.1	12.7	0	A₂	0.9794
784.2	12.75	0.427	B₁	0.9794
778.1	12.85	95.8	B₁	0.9794
762.5	13.11	0.0948	B₂	0.9794
756.5	13.22	0.214	A₁	0.9794
747.2	13.38	0	A₂	0.9794
744.3	13.44	0	A₂	0.9794
744.1	13.44	0.0057	B₂	0.9794
740.3	13.51	0.039	B₁	0.9794
734.6	13.61	0	A₂	0.9794
730.8	13.68	1.35	B₁	0.9794
725.8	13.78	13.1	B₁	0.9794
722.5	13.84	0.0043	B₂	0.9794
717.5	13.94	0.0258	A₁	0.9794
712.1	14.04	0	A₂	0.9794
701.6	14.25	3.81	B₁	0.9794
682.5	14.65	0	A₂	0.9794
676.4	14.78	0.0897	B₂	0.9794
659	15.17	0.0722	B₁	0.9794
650.5	15.37	0.823	A₁	0.9794
644.9	15.51	1.49	B₂	0.9794
644.6	15.51	0	A₂	0.9794
638.9	15.65	3.16	B₂	0.9794
635.2	15.74	1.71	A₁	0.9794
633	15.8	0	A₂	0.9794
623	16.05	0.4	A₁	0.9794
614.8	16.26	0.452	B₁	0.9794
608.6	16.43	0.332	A₁	0.9794
603.2	16.58	0	A₂	0.9794
601.1	16.64	0.0022	B₂	0.9794
600.2	16.66	0	A₂	0.9794
599.1	16.69	0.401	B₁	0.9794
591.4	16.91	0.0521	B₂	0.9794
586.9	17.04	0	A₂	0.9794
586.7	17.04	0.33	B₁	0.9794
583.5	17.14	3.66	B₁	0.9794
575.4	17.38	0	A₂	0.9794
564.7	17.71	3.47	B₁	0.9794
563.7	17.74	0	A₂	0.9794
560.3	17.85	0.292	B₂	0.9794
560.2	17.85	3.12	A₁	0.9794
555.1	18.02	1.73	A₁	0.9794
550.7	18.16	1.32	B₁	0.9794
545.2	18.34	0.33	B₂	0.9794
542.4	18.44	0	A₂	0.9794
526.8	18.98	0.22	B₁	0.9794
524.1	19.08	0	B₂	0.9794
509.8	19.61	1.2	B₁	0.9794
509.6	19.62	0.008	A₁	0.9794
493.5	20.26	2.4	B₂	0.9794
489.9	20.41	1.31	B₂	0.9794
481.6	20.77	0.145	A₁	0.9794
478.6	20.9	0	A₂	0.9794
474.7	21.07	0.98	A₁	0.9794
470.8	21.24	0.0006	B₂	0.9794
452.6	22.09	0	A₂	0.9794
434.9	23	0.0529	B₁	0.9794
415.4	24.08	0.068	B₂	0.9794
403.1	24.81	0	A₂	0.9794
400.3	24.98	0.712	B₁	0.9794
390.1	25.64	0	A₂	0.9794
388.1	25.76	0	A₂	0.9794
384.3	26.02	0	A₂	0.9794
381.9	26.18	0.0936	A₁	0.9794
380.8	26.26	0.0184	B₁	0.9794
364.2	27.45	0	A₂	0.9794
354.2	28.24	0.14	B₂	0.9794
345.8	28.92	0.784	A₁	0.9794
338.9	29.51	1.04	B₂	0.9794
330.2	30.29	0.0892	B₁	0.9794
321.5	31.1	0.0597	A₁	0.9794
318.5	31.4	0	A₂	0.9794
314.1	31.84	0.0105	B₁	0.9794
302.9	33.01	0.0297	A₁	0.9794
287.1	34.83	0.112	B₁	0.9794
277.3	36.06	0	A₂	0.9794
268.6	37.23	3.38	A₁	0.9794
249.5	40.08	0.668	B₁	0.9794
234.1	42.71	0.109	B₂	0.9794
233.9	42.76	0.0032	A₁	0.9794
227.2	44.01	0	A₂	0.9794
223.4	44.76	1.99	B₁	0.9794
216.5	46.19	3.23	B₂	0.9794
205.3	48.71	1.76	B₁	0.9794
194.9	51.3	0	A₂	0.9794
143.6	69.64	0	A₂	0.9794
140.5	71.19	0.0222	B₁	0.9794
123.6	80.92	0	A₂	0.9794
122.5	81.62	0.0327	B₁	0.9794
111.1	90	0.04	B₁	0.9794
107.9	92.65	0	A₂	0.9794
64.11	156	0.164	B₁	0.9794
56.3	177.6	1.6	B₁	0.9794
44.5	224.7	0	A₂	0.9794
26.19	381.8	0.0185	B₁	0.9794
19.32	517.7	0	A₂	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