NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3121	3.204	11.2	A'	0.9597
3108	3.217	45.5	A'	0.9597
3101	3.224	31	A'	0.9597
3092	3.234	9.9	A'	0.9597
3089	3.238	30.1	A'	0.9597
3088	3.238	1.08	A'	0.9597
3079	3.248	0.523	A'	0.9597
3077	3.25	39.8	A'	0.9597
3073	3.254	29.8	A'	0.9597
3071	3.256	50.9	A'	0.9597
3069	3.258	8.76	A'	0.9597
3068	3.26	33	A'	0.9597
3065	3.262	20.5	A'	0.9597
3065	3.263	13.6	A'	0.9597
3060	3.268	7.99	A'	0.9597
3058	3.27	1.32	A'	0.9597
3058	3.271	0.67	A'	0.9597
3050	3.278	4.34	A'	0.9597
3048	3.281	0.0819	A'	0.9597
3047	3.282	0.427	A'	0.9597
1625	6.154	0.947	A'	0.9691
1623	6.163	0.0283	A'	0.9691
1620	6.174	0.193	A'	0.9691
1616	6.189	1.53	A'	0.9691
1612	6.203	0.6	A'	0.9691
1611	6.208	1.18	A'	0.9691
1597	6.262	0.143	A'	0.9691
1582	6.319	0.0226	A'	0.9691
1569	6.372	0.274	A'	0.9691
1561	6.406	0.599	A'	0.9691
1536	6.509	3.78	A'	0.9691
1513	6.61	32.2	A'	0.9691
1508	6.633	0.32	A'	0.9691
1496	6.684	12.8	A'	0.9691
1465	6.827	7.58	A'	0.9691
1459	6.854	4.74	A'	0.9691
1456	6.869	5.91	A'	0.9691
1449	6.901	6.13	A'	0.9691
1438	6.954	20.7	A'	0.9691
1436	6.965	16.2	A'	0.9691
1431	6.987	23.6	A'	0.9691
1421	7.036	4.86	A'	0.9691
1388	7.206	5.06	A'	0.9691
1372	7.289	0.857	A'	0.9691
1347	7.422	1.4	A'	0.9691
1342	7.45	1.64	A'	0.9691
1334	7.496	2.49	A'	0.9691
1328	7.531	1.62	A'	0.9691
1323	7.559	0.764	A'	0.9691
1311	7.629	1.94	A'	0.9691
1296	7.717	2.34	A'	0.9691
1292	7.739	0.347	A'	0.9691
1287	7.771	0.717	A'	0.9691
1278	7.824	0.301	A'	0.9691
1267	7.892	3.53	A'	0.9691
1246	8.027	0.133	A'	0.9691
1235	8.096	0.713	A'	0.9691
1226	8.159	3.38	A'	0.9691
1213	8.247	0.386	A'	0.9691
1207	8.286	5.89	A'	0.9691
1205	8.299	3.69	A'	0.9691
1196	8.36	1.8	A'	0.9691
1184	8.444	3.42	A'	0.9691
1174	8.518	2.1	A'	0.9691
1166	8.577	0.287	A'	0.9691
1161	8.615	0.478	A'	0.9691
1148	8.712	0.581	A'	0.9691
1129	8.855	0.387	A'	0.9691
1124	8.894	0.52	A'	0.9691
1106	9.045	0.0259	A'	0.9691
1100	9.092	0.919	A'	0.9691
1074	9.315	2.43	A'	0.9794
1065	9.391	3.75	A'	0.9794
1051	9.519	2.94	A'	0.9794
1042	9.598	3.65	A'	0.9794
1020	9.809	0.278	A'	0.9794
999	10.01	1.08	A'	0.9794
965.2	10.36	0.0073	A"	0.9794
958.8	10.43	0.0125	A"	0.9794
955.1	10.47	0.0059	A"	0.9794
953	10.49	0.0053	A"	0.9794
951.9	10.51	0.0008	A"	0.9794
945.2	10.58	0.266	A'	0.9794
925.4	10.81	4.92	A"	0.9794
920.6	10.86	2.62	A"	0.9794
909	11	1.45	A'	0.9794
907.9	11.01	0.0156	A"	0.9794
881.5	11.34	0.385	A"	0.9794
875.9	11.42	2.94	A'	0.9794
871.9	11.47	70.8	A"	0.9794
862.9	11.59	0.321	A"	0.9794
862.3	11.6	1.78	A"	0.9794
853.3	11.72	0.0076	A"	0.9794
850.2	11.76	1.86	A"	0.9794
830.2	12.04	9.39	A'	0.9794
824.4	12.13	2.35	A"	0.9794
805.9	12.41	21.6	A"	0.9794
796.4	12.56	6.19	A"	0.9794
785.9	12.72	1.59	A'	0.9794
779.6	12.83	0.0055	A"	0.9794
774.5	12.91	0.148	A"	0.9794
761.4	13.13	0.293	A"	0.9794
758.9	13.18	1.47	A'	0.9794
755.2	13.24	1.2	A"	0.9794
753.6	13.27	76.7	A"	0.9794
752	13.3	0.413	A'	0.9794
743	13.46	15.1	A"	0.9794
729	13.72	1.01	A'	0.9794
713	14.02	19.1	A"	0.9794
703.8	14.21	0.003	A"	0.9794
702.7	14.23	2.14	A'	0.9794
683.2	14.64	1.5	A"	0.9794
679.4	14.72	3.69	A'	0.9794
651.5	15.35	4.67	A'	0.9794
630.7	15.86	3.23	A'	0.9794
629.6	15.88	4.09	A"	0.9794
620.1	16.13	3.16	A'	0.9794
595	16.81	9.7	A'	0.9794
572.3	17.47	1.92	A'	0.9794
571.7	17.49	0.0907	A"	0.9794
555.1	18.01	0.0046	A"	0.9794
550.3	18.17	5.06	A"	0.9794
547.7	18.26	0.761	A'	0.9794
531	18.83	0.627	A"	0.9794
519.5	19.25	0.0021	A"	0.9794
513.5	19.48	0.796	A'	0.9794
496.1	20.16	0.896	A'	0.9794
464.6	21.53	0.533	A'	0.9794
461.3	21.68	0.784	A"	0.9794
441.7	22.64	3.52	A'	0.9794
431.6	23.17	4.82	A"	0.9794
428.1	23.36	2.45	A"	0.9794
419.9	23.81	0.0044	A"	0.9794
405.4	24.67	0.609	A'	0.9794
394.4	25.36	0.0178	A"	0.9794
369	27.1	3.95	A'	0.9794
360.5	27.74	0.0011	A'	0.9794
355.4	28.13	0.0412	A"	0.9794
316.9	31.55	0.151	A'	0.9794
315.3	31.72	0.123	A"	0.9794
273.9	36.51	0.0422	A"	0.9794
258.8	38.64	0.693	A"	0.9794
254	39.38	0.0218	A'	0.9794
201.1	49.72	0.823	A"	0.9794
192.8	51.87	0.0366	A"	0.9794
170.3	58.71	0.0738	A'	0.9794
153.2	65.27	0.156	A'	0.9794
139.2	71.84	1.01	A"	0.9794
129.6	77.17	0.0364	A"	0.9794
86.13	116.1	0.369	A"	0.9794
79.53	125.7	0.0606	A"	0.9794
63.47	157.6	0.0551	A'	0.9794
60.38	165.6	0.104	A"	0.9794
41.48	241.1	0.0426	A"	0.9794
22.51	444.3	0.0554	A"	0.9794
14.58	686.1	0.01	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