NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3106	3.22	34	A'	0.9597
3098	3.228	16.5	A'	0.9597
3087	3.239	4.59	A'	0.9597
3079	3.248	70.9	A'	0.9597
3076	3.251	54	A'	0.9597
3074	3.253	9.48	A'	0.9597
3067	3.26	37.2	A'	0.9597
3061	3.267	22.3	A'	0.9597
3055	3.273	9.33	A'	0.9597
3055	3.274	21.5	A'	0.9597
3054	3.274	9.78	A'	0.9597
3052	3.277	5.1	A'	0.9597
3050	3.278	39.2	A'	0.9597
3050	3.279	1.06	A'	0.9597
3049	3.279	9.87	A'	0.9597
3048	3.281	6.12	A'	0.9597
3047	3.282	1.23	A'	0.9597
3046	3.283	0.727	A'	0.9597
3045	3.284	1.83	A'	0.9597
3044	3.285	1.58	A'	0.9597
1638	6.107	4.55	A'	0.9691
1626	6.152	2.52	A'	0.9691
1623	6.163	3.43	A'	0.9691
1616	6.188	3.02	A'	0.9691
1603	6.239	5.53	A'	0.9691
1593	6.276	1.05	A'	0.9691
1583	6.319	0.51	A'	0.9691
1552	6.444	2.23	A'	0.9691
1549	6.456	1.59	A'	0.9691
1544	6.475	0.739	A'	0.9691
1526	6.552	0.0834	A'	0.9691
1520	6.581	11.2	A'	0.9691
1517	6.591	0.602	A'	0.9691
1499	6.671	0.0386	A'	0.9691
1473	6.791	0.902	A'	0.9691
1456	6.866	0.0079	A'	0.9691
1449	6.899	0.49	A'	0.9691
1433	6.98	0.178	A'	0.9691
1425	7.019	1.35	A'	0.9691
1421	7.037	4.54	A'	0.9691
1403	7.126	4.4	A'	0.9691
1398	7.151	0.321	A'	0.9691
1389	7.198	0.762	A'	0.9691
1379	7.251	0.218	A'	0.9691
1375	7.272	1.06	A'	0.9691
1364	7.333	1.53	A'	0.9691
1358	7.362	0.281	A'	0.9691
1334	7.496	8.71	A'	0.9691
1327	7.535	4.38	A'	0.9691
1315	7.605	0.563	A'	0.9691
1301	7.689	0.697	A'	0.9691
1289	7.759	29.6	A'	0.9691
1275	7.844	5.61	A'	0.9691
1267	7.89	0.0409	A'	0.9691
1263	7.92	0.199	A'	0.9691
1260	7.937	2.64	A'	0.9691
1251	7.993	2.78	A'	0.9691
1239	8.069	4.03	A'	0.9691
1229	8.135	0.0987	A'	0.9691
1217	8.217	4.59	A'	0.9691
1204	8.309	1.4	A'	0.9691
1194	8.375	2.31	A'	0.9691
1187	8.428	0.966	A'	0.9691
1180	8.473	0.0923	A'	0.9691
1175	8.511	0.146	A'	0.9691
1169	8.556	1.13	A'	0.9691
1159	8.628	0.575	A'	0.9691
1157	8.64	1.76	A'	0.9691
1141	8.764	0.159	A'	0.9691
1122	8.912	2.99	A'	0.9691
1113	8.985	0.789	A'	0.9691
1084	9.223	0.551	A'	0.9794
1044	9.575	5.24	A'	0.9794
1009	9.908	0.0466	A'	0.9794
1006	9.945	2.58	A'	0.9794
969.8	10.31	0	A"	0.9794
965.9	10.35	0.088	A"	0.9794
946.7	10.56	0.246	A"	0.9794
942.9	10.61	3.43	A"	0.9794
931.5	10.74	0.0576	A"	0.9794
922.3	10.84	5.28	A"	0.9794
911.3	10.97	1.27	A'	0.9794
905.8	11.04	0.143	A"	0.9794
902.2	11.08	6.05	A'	0.9794
899.7	11.12	102	A"	0.9794
892.3	11.21	1	A"	0.9794
877.4	11.4	0.0778	A"	0.9794
873.1	11.45	4.55	A'	0.9794
870.5	11.49	0.208	A"	0.9794
864.4	11.57	2.35	A'	0.9794
859.1	11.64	3.28	A"	0.9794
849.1	11.78	4.98	A"	0.9794
841.2	11.89	11.1	A"	0.9794
831.3	12.03	0.0151	A"	0.9794
830.2	12.04	0.151	A'	0.9794
818.1	12.22	17.8	A"	0.9794
812.5	12.31	1.72	A'	0.9794
809.9	12.35	11.7	A"	0.9794
806	12.41	4.78	A'	0.9794
794.2	12.59	3.73	A"	0.9794
774.6	12.91	1.06	A'	0.9794
769.7	12.99	0.402	A"	0.9794
758.6	13.18	0.0579	A"	0.9794
750.2	13.33	0.225	A'	0.9794
750.2	13.33	23	A"	0.9794
747.7	13.37	20.4	A"	0.9794
739	13.53	7.36	A'	0.9794
737.2	13.56	25.9	A"	0.9794
731.6	13.67	0.002	A"	0.9794
719.3	13.9	1.52	A"	0.9794
702	14.24	4.45	A'	0.9794
694.4	14.4	0.0538	A"	0.9794
684.6	14.61	9.92	A'	0.9794
645.1	15.5	2.23	A'	0.9794
634.8	15.75	0.0286	A'	0.9794
633.2	15.79	0.529	A"	0.9794
625.8	15.98	2.71	A'	0.9794
584.5	17.11	2.26	A'	0.9794
573.4	17.44	6.04	A'	0.9794
573.3	17.44	1.13	A"	0.9794
548.2	18.24	0.52	A'	0.9794
531.4	18.82	0.0242	A"	0.9794
525	19.05	0.0828	A"	0.9794
506	19.76	4.3	A'	0.9794
495.4	20.19	4.24	A'	0.9794
490.7	20.38	0.434	A'	0.9794
483	20.7	1.4	A"	0.9794
469.4	21.31	0.0711	A"	0.9794
467.5	21.39	1.53	A"	0.9794
464.1	21.55	11.1	A"	0.9794
458.9	21.79	3.11	A"	0.9794
448.3	22.31	6.74	A'	0.9794
441.9	22.63	0.564	A'	0.9794
414.4	24.13	2.68	A"	0.9794
394.9	25.32	2.77	A'	0.9794
383.9	26.05	0.0754	A"	0.9794
364.6	27.42	0.18	A"	0.9794
329.6	30.34	1.09	A'	0.9794
323.8	30.88	0.164	A"	0.9794
296.7	33.7	0.988	A"	0.9794
295.3	33.87	1.14	A'	0.9794
249.6	40.07	0.145	A"	0.9794
238.4	41.95	0.444	A"	0.9794
222.3	44.99	0.21	A'	0.9794
199.8	50.04	1.4	A"	0.9794
174.9	57.17	0.0696	A'	0.9794
167.1	59.86	0.122	A"	0.9794
147	68.05	0.0718	A"	0.9794
131.4	76.13	0.315	A'	0.9794
114.6	87.27	0.0451	A"	0.9794
85.31	117.2	0.173	A"	0.9794
80.6	124.1	0.0004	A"	0.9794
57.92	172.7	0.272	A'	0.9794
40.68	245.8	0.0161	A"	0.9794
33.45	299	0.0097	A"	0.9794
17.02	587.5	0.0878	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