NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3122	3.203	9.64	A'	0.9597
3108	3.217	45.8	A'	0.9597
3102	3.224	32.5	A'	0.9597
3093	3.234	10.7	A'	0.9597
3088	3.238	0.246	A'	0.9597
3079	3.248	1.65	A'	0.9597
3079	3.248	58.8	A'	0.9597
3073	3.254	30.3	A'	0.9597
3071	3.256	49.7	A'	0.9597
3068	3.26	5.57	A'	0.9597
3067	3.261	56.4	A'	0.9597
3067	3.261	11.6	A'	0.9597
3058	3.27	1.25	A'	0.9597
3058	3.27	0.783	A'	0.9597
3054	3.275	3.48	A'	0.9597
3050	3.279	17.6	A'	0.9597
3049	3.279	0.222	A'	0.9597
3047	3.281	6.6	A'	0.9597
3045	3.284	9.08	A'	0.9597
3044	3.285	1.88	A'	0.9597
1636	6.112	5.19	A'	0.9691
1625	6.152	0.0001	A'	0.9691
1621	6.169	0.263	A'	0.9691
1616	6.188	0.0011	A'	0.9691
1612	6.202	0.931	A'	0.9691
1601	6.245	0.779	A'	0.9691
1583	6.315	0.0692	A'	0.9691
1578	6.337	0.18	A'	0.9691
1570	6.371	0.138	A'	0.9691
1553	6.441	0.609	A'	0.9691
1536	6.51	6.5	A'	0.9691
1526	6.551	4.01	A'	0.9691
1505	6.643	29.2	A'	0.9691
1495	6.687	12.5	A'	0.9691
1469	6.809	0.0288	A'	0.9691
1458	6.857	0.247	A'	0.9691
1454	6.876	2.6	A'	0.9691
1449	6.901	5.73	A'	0.9691
1436	6.962	37.5	A'	0.9691
1431	6.988	10.1	A'	0.9691
1418	7.053	6.47	A'	0.9691
1399	7.145	5.26	A'	0.9691
1394	7.174	2.12	A'	0.9691
1380	7.248	3.15	A'	0.9691
1355	7.378	1.2	A'	0.9691
1343	7.443	3.4	A'	0.9691
1337	7.477	3.37	A'	0.9691
1330	7.52	1.03	A'	0.9691
1325	7.548	0.656	A'	0.9691
1309	7.642	1.55	A'	0.9691
1297	7.708	2.57	A'	0.9691
1291	7.746	0.394	A'	0.9691
1287	7.767	2.13	A'	0.9691
1277	7.828	0.608	A'	0.9691
1270	7.873	10.6	A'	0.9691
1257	7.954	2.43	A'	0.9691
1249	8.004	0.775	A'	0.9691
1236	8.09	0.217	A'	0.9691
1217	8.22	1.03	A'	0.9691
1210	8.263	4.75	A'	0.9691
1200	8.331	1.1	A'	0.9691
1196	8.364	0.0075	A'	0.9691
1183	8.452	0.17	A'	0.9691
1174	8.521	2.62	A'	0.9691
1166	8.576	0.516	A'	0.9691
1163	8.595	0.478	A'	0.9691
1142	8.757	1.92	A'	0.9691
1129	8.856	0.607	A'	0.9691
1124	8.896	3.14	A'	0.9691
1118	8.944	0.0192	A'	0.9691
1106	9.042	0.0435	A'	0.9691
1073	9.318	2.65	A'	0.9794
1064	9.398	4.24	A'	0.9794
1039	9.629	3.04	A'	0.9794
1014	9.861	2.48	A'	0.9794
999.4	10.01	1.19	A'	0.9794
989.5	10.11	0.215	A'	0.9794
969.6	10.31	0.0004	A"	0.9794
959.4	10.42	0.0004	A"	0.9794
958.1	10.44	0.0899	A"	0.9794
953.2	10.49	0.0067	A"	0.9794
940.8	10.63	3.85	A"	0.9794
920.9	10.86	3.39	A"	0.9794
916.3	10.91	3.24	A'	0.9794
908.3	11.01	0.13	A"	0.9794
906.7	11.03	0.227	A'	0.9794
902.5	11.08	3.49	A"	0.9794
891.3	11.22	72.6	A"	0.9794
873.1	11.45	0.0314	A"	0.9794
865	11.56	8.7	A"	0.9794
853	11.72	0	A"	0.9794
851.8	11.74	0.132	A"	0.9794
843.3	11.86	0.375	A"	0.9794
842.9	11.86	2.78	A'	0.9794
837	11.95	6.07	A'	0.9794
836.5	11.95	0.473	A"	0.9794
819.7	12.2	14.1	A"	0.9794
792.1	12.63	5.26	A"	0.9794
785.1	12.74	0.0461	A'	0.9794
775.5	12.9	0.303	A"	0.9794
761.9	13.12	0.349	A"	0.9794
759.6	13.16	0.0688	A'	0.9794
759.5	13.17	0.16	A"	0.9794
755.3	13.24	1.36	A'	0.9794
754.8	13.25	24.9	A"	0.9794
753.1	13.28	43	A"	0.9794
740.9	13.5	29.1	A"	0.9794
733.3	13.64	2.64	A'	0.9794
729.1	13.72	0.376	A"	0.9794
713.3	14.02	18.6	A"	0.9794
701.4	14.26	1.46	A'	0.9794
689.4	14.5	0.446	A"	0.9794
672.7	14.86	0.536	A'	0.9794
636.1	15.72	0.161	A'	0.9794
630.4	15.86	2.84	A"	0.9794
628	15.92	1.94	A'	0.9794
620.5	16.12	3.3	A'	0.9794
607.3	16.47	0.207	A'	0.9794
580.2	17.24	10.9	A'	0.9794
571	17.51	2.56	A'	0.9794
563.7	17.74	0.935	A"	0.9794
555.3	18.01	0.0054	A"	0.9794
536.4	18.64	0.457	A"	0.9794
529	18.91	0.137	A"	0.9794
528.5	18.92	2.94	A'	0.9794
495.3	20.19	2.68	A'	0.9794
473.1	21.14	5.15	A"	0.9794
471.9	21.19	0.768	A'	0.9794
467.8	21.37	4.34	A"	0.9794
460.2	21.73	0.0609	A"	0.9794
434.7	23.01	0.23	A'	0.9794
427.5	23.39	3.47	A"	0.9794
416.9	23.99	0.584	A"	0.9794
405.6	24.66	0.685	A'	0.9794
392.4	25.48	0.424	A"	0.9794
358.6	27.88	0.347	A"	0.9794
351.6	28.44	0.33	A'	0.9794
345.6	28.94	2.83	A'	0.9794
310.5	32.21	0.911	A"	0.9794
296	33.78	0.148	A'	0.9794
289.7	34.52	0.0659	A"	0.9794
270	37.03	0.0274	A"	0.9794
254.4	39.3	0.0746	A'	0.9794
205.4	48.69	0.0012	A"	0.9794
192.4	51.99	0.0178	A"	0.9794
179.6	55.67	0.492	A'	0.9794
150.8	66.3	0.215	A'	0.9794
145.2	68.87	0.224	A"	0.9794
130.9	76.42	0.19	A"	0.9794
92.88	107.7	0.771	A"	0.9794
77.34	129.3	0.0149	A"	0.9794
58.84	170	0.0464	A'	0.9794
57.19	174.8	0.0548	A"	0.9794
44.91	222.7	0.152	A"	0.9794
29.92	334.2	0.067	A"	0.9794
13.97	715.8	0.0096	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