NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3159	3.166	6.81	A	0.9597
3139	3.185	14.3	A	0.9597
3138	3.187	23.2	A	0.9597
3133	3.192	14.3	A	0.9597
3132	3.193	6.74	A	0.9597
3130	3.195	4.11	A	0.9597
3125	3.2	15.2	A	0.9597
3125	3.2	2.64	A	0.9597
3117	3.209	0.368	A	0.9597
3115	3.211	2.92	A	0.9597
3112	3.214	1.14	A	0.9597
3111	3.215	3.6	A	0.9597
3109	3.216	4.19	A	0.9597
3108	3.217	10.8	A	0.9597
3107	3.219	3.65	A	0.9597
3106	3.22	2.13	A	0.9597
3103	3.222	4.33	A	0.9597
3094	3.232	0.234	A	0.9597
3094	3.232	5.48	A	0.9597
3094	3.232	3.1	A	0.9597
3092	3.234	1.43	A	0.9597
3091	3.235	4.9	A	0.9597
3084	3.243	0.331	A	0.9597
3084	3.243	0.0069	A	0.9597
1610	6.21	36.9	A	0.9691
1609	6.215	26.8	A	0.9691
1606	6.227	61.7	A	0.9691
1598	6.259	102	A	0.9691
1593	6.276	412	A	0.9691
1590	6.291	505	A	0.9691
1584	6.315	154	A	0.9691
1581	6.327	672	A	0.9691
1579	6.333	477	A	0.9691
1572	6.361	174	A	0.9691
1562	6.4	445	A	0.9691
1559	6.415	71.5	A	0.9691
1553	6.44	15.1	A	0.9691
1541	6.491	6.7	A	0.9691
1538	6.503	3.31	A	0.9691
1532	6.529	52.3	A	0.9691
1529	6.542	21.7	A	0.9691
1520	6.579	107	A	0.9691
1511	6.617	1.86	A	0.9691
1509	6.628	46.6	A	0.9691
1500	6.666	35.2	A	0.9691
1489	6.715	17.2	A	0.9691
1485	6.732	161	A	0.9691
1477	6.769	80	A	0.9691
1473	6.79	23.9	A	0.9691
1466	6.822	9.1	A	0.9691
1462	6.841	39.9	A	0.9691
1456	6.869	87.6	A	0.9691
1448	6.905	51.1	A	0.9691
1447	6.913	33.4	A	0.9691
1440	6.943	4.54	A	0.9691
1437	6.961	11.5	A	0.9691
1421	7.039	28.5	A	0.9691
1419	7.046	7.85	A	0.9691
1408	7.103	5.26	A	0.9691
1402	7.13	4.87	A	0.9691
1395	7.169	15.1	A	0.9691
1394	7.176	118	A	0.9691
1386	7.215	6.2	A	0.9691
1377	7.262	109	A	0.9691
1375	7.273	19.3	A	0.9691
1373	7.282	49.1	A	0.9691
1360	7.352	127	A	0.9691
1359	7.357	42.7	A	0.9691
1356	7.376	18.7	A	0.9691
1353	7.39	52.5	A	0.9691
1348	7.416	51	A	0.9691
1345	7.437	29.1	A	0.9691
1342	7.453	114	A	0.9691
1336	7.484	326	A	0.9691
1333	7.5	217	A	0.9691
1330	7.518	1.94	A	0.9691
1325	7.545	371	A	0.9691
1319	7.579	67	A	0.9691
1310	7.633	371	A	0.9691
1303	7.676	266	A	0.9691
1298	7.702	127	A	0.9691
1287	7.767	215	A	0.9691
1285	7.784	64.5	A	0.9691
1272	7.864	141	A	0.9691
1266	7.898	509	A	0.9691
1257	7.956	155	A	0.9691
1253	7.984	0.873	A	0.9691
1251	7.992	141	A	0.9691
1246	8.025	184	A	0.9691
1240	8.066	353	A	0.9691
1233	8.109	201	A	0.9691
1223	8.175	127	A	0.9691
1218	8.208	31.9	A	0.9691
1201	8.326	220	A	0.9691
1197	8.357	10.6	A	0.9691
1188	8.416	11.8	A	0.9691
1183	8.451	10	A	0.9691
1181	8.468	55.1	A	0.9691
1175	8.508	0.54	A	0.9691
1173	8.527	12	A	0.9691
1157	8.64	15.4	A	0.9691
1148	8.714	14.9	A	0.9691
1136	8.799	25.4	A	0.9691
1115	8.968	24.2	A	0.9691
1114	8.978	85.6	A	0.9691
1107	9.031	4.41	A	0.9691
1104	9.055	4.05	A	0.9691
1098	9.11	88.1	A	0.9691
1082	9.245	7.52	A	0.9794
1079	9.268	18.9	A	0.9691
1070	9.348	53.3	A	0.9794
1067	9.371	4.48	A	0.9794
1061	9.428	56.3	A	0.9794
1051	9.513	21.4	A	0.9794
1043	9.591	113	A	0.9794
998.5	10.01	30.5	A	0.9794
994.8	10.05	2.42	A	0.9794
992.7	10.07	0.0187	A	0.9794
991.4	10.09	0.124	A	0.9794
984.3	10.16	1.5	A	0.9794
981.1	10.19	0.0265	A	0.9794
977.6	10.23	0.114	A	0.9794
977.3	10.23	0.0335	A	0.9794
960	10.42	110	A	0.9794
957.4	10.45	0.0602	A	0.9794
950.2	10.52	0.0938	A	0.9794
946.4	10.57	0.091	A	0.9794
941.4	10.62	0.433	A	0.9794
936.9	10.67	7.13	A	0.9794
932.5	10.72	0.0709	A	0.9794
912.1	10.96	0.154	A	0.9794
908.6	11.01	0.21	A	0.9794
903	11.07	0.106	A	0.9794
891.6	11.22	2.1	A	0.9794
883.4	11.32	1.34	A	0.9794
867.8	11.52	15.7	A	0.9794
859.3	11.64	0.683	A	0.9794
854.2	11.71	0.0407	A	0.9794
851.8	11.74	71.5	A	0.9794
838.9	11.92	23.9	A	0.9794
832.8	12.01	16.8	A	0.9794
823.6	12.14	11.4	A	0.9794
813.8	12.29	13.3	A	0.9794
810.6	12.34	5.37	A	0.9794
800.2	12.5	5.91	A	0.9794
799.1	12.51	3.97	A	0.9794
796.7	12.55	6.1	A	0.9794
793.3	12.61	99	A	0.9794
792.5	12.62	5.29	A	0.9794
780	12.82	19.2	A	0.9794
769.3	13	35.6	A	0.9794
762.1	13.12	25.4	A	0.9794
760	13.16	83.7	A	0.9794
752.8	13.28	0.631	A	0.9794
743.1	13.46	0.656	A	0.9794
739.2	13.53	19.5	A	0.9794
717.6	13.94	1.11	A	0.9794
716.6	13.95	6.54	A	0.9794
713.2	14.02	1.76	A	0.9794
709.8	14.09	20.9	A	0.9794
708.4	14.12	4.76	A	0.9794
702.8	14.23	0.567	A	0.9794
701	14.26	0.706	A	0.9794
694.2	14.4	4.32	A	0.9794
690.8	14.48	3.04	A	0.9794
673.3	14.85	0.157	A	0.9794
668.8	14.95	3.32	A	0.9794
665.3	15.03	20.1	A	0.9794
658.4	15.19	25.1	A	0.9794
656.5	15.23	0.723	A	0.9794
645.6	15.49	2.55	A	0.9794
636.1	15.72	0.902	A	0.9794
631.5	15.84	78.5	A	0.9794
630.1	15.87	25.8	A	0.9794
622.7	16.06	18.4	A	0.9794
615	16.26	0.625	A	0.9794
608.8	16.42	4.64	A	0.9794
607	16.47	1.55	A	0.9794
605.6	16.51	0.0463	A	0.9794
604	16.56	0.713	A	0.9794
602.3	16.6	10.6	A	0.9794
590.9	16.92	4.53	A	0.9794
583.8	17.13	1.12	A	0.9794
571.8	17.49	9.66	A	0.9794
570.8	17.52	1.95	A	0.9794
561.3	17.82	2.13	A	0.9794
560	17.86	0.703	A	0.9794
555.3	18.01	7.09	A	0.9794
541.9	18.45	2.37	A	0.9794
531.4	18.82	0.294	A	0.9794
529.3	18.89	0.555	A	0.9794
521.7	19.17	1.39	A	0.9794
518.2	19.3	0.191	A	0.9794
517.1	19.34	0.825	A	0.9794
514.4	19.44	0.901	A	0.9794
509.2	19.64	0.743	A	0.9794
496	20.16	1	A	0.9794
490.6	20.38	1.44	A	0.9794
471.3	21.22	2.1	A	0.9794
469.7	21.29	0.231	A	0.9794
465.7	21.47	0.301	A	0.9794
464.2	21.54	0.146	A	0.9794
452.7	22.09	0.257	A	0.9794
449	22.27	2.78	A	0.9794
445.7	22.44	2.06	A	0.9794
433.7	23.06	0.135	A	0.9794
430.8	23.21	4.01	A	0.9794
417.4	23.96	7.68	A	0.9794
401.6	24.9	0.927	A	0.9794
383.3	26.09	0.636	A	0.9794
379.1	26.38	0.143	A	0.9794
376.4	26.57	1.17	A	0.9794
351.4	28.46	3.69	A	0.9794
346.1	28.89	0.0288	A	0.9794
326.8	30.6	9.95	A	0.9794
315.8	31.67	1	A	0.9794
313.8	31.86	1.62	A	0.9794
311.3	32.13	0.515	A	0.9794
303.1	32.99	0.0756	A	0.9794
294.6	33.94	0.242	A	0.9794
284.5	35.15	0.167	A	0.9794
276.1	36.21	1.29	A	0.9794
272	36.76	0.105	A	0.9794
268.1	37.3	1.55	A	0.9794
261.9	38.18	2.63	A	0.9794
241	41.49	1.56	A	0.9794
227.5	43.96	15.1	A	0.9794
201.2	49.71	0.902	A	0.9794
198.3	50.42	0.192	A	0.9794
176.4	56.7	2.16	A	0.9794
175.7	56.92	1.84	A	0.9794
144.4	69.27	0.471	A	0.9794
137.4	72.78	1.74	A	0.9794
129.8	77.05	0.32	A	0.9794
123.4	81.06	0.172	A	0.9794
118.4	84.48	0.723	A	0.9794
115.1	86.92	2.19	A	0.9794
91.63	109.1	0.634	A	0.9794
70.51	141.8	0.289	A	0.9794
70.3	142.3	2.87	A	0.9794
52.45	190.6	0.795	A	0.9794
33.97	294.4	0.698	A	0.9794
30.86	324	0.0112	A	0.9794
27.14	368.5	0.0093	A	0.9794
11.86	843.3	0.001	A	0.9794
9.338	1071	0.0356	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