NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3151	3.174	9.993	A	0.9597
3145	3.18	16.47	A	0.9597
3130	3.194	9.22	A	0.9597
3125	3.2	63.12	A	0.9597
3125	3.2	57.96	A	0.9597
3123	3.203	90.03	A	0.9597
3120	3.205	50.64	A	0.9597
3120	3.205	57.05	A	0.9597
3117	3.208	28.14	A	0.9597
3107	3.218	2.069	A	0.9597
3105	3.221	0.3386	A	0.9597
3104	3.221	0.1537	A	0.9597
3101	3.224	1.731	A	0.9597
3101	3.225	5.646	A	0.9597
3100	3.226	12.06	A	0.9597
3099	3.227	0.5761	A	0.9597
3098	3.228	5.979	A	0.9597
3097	3.229	7.292	A	0.9597
3093	3.233	3.787	A	0.9597
3086	3.241	34.4	A	0.9597
3082	3.245	22.5	A	0.9597
3079	3.247	37.99	A	0.9597
3079	3.248	35.14	A	0.9597
3077	3.25	4.622	A	0.9597
3077	3.25	2.173	A	0.9597
3076	3.251	7.381	A	0.9597
3073	3.254	0.2226	A	0.9597
3069	3.258	0.3353	A	0.9597
1611	6.208	6.485	A	0.9691
1610	6.21	46.5	A	0.9691
1604	6.236	75.34	A	0.9691
1601	6.248	4.847	A	0.9691
1596	6.267	238.6	A	0.9691
1593	6.278	108.3	A	0.9691
1587	6.3	28.77	A	0.9691
1585	6.308	691.5	A	0.9691
1583	6.319	1170	A	0.9691
1578	6.336	16.11	A	0.9691
1577	6.342	492.9	A	0.9691
1573	6.357	1846	A	0.9691
1570	6.37	63.42	A	0.9691
1566	6.385	909.1	A	0.9691
1551	6.447	15.17	A	0.9691
1540	6.494	152.3	A	0.9691
1538	6.502	115.3	A	0.9691
1534	6.519	8.526	A	0.9691
1508	6.632	180.7	A	0.9691
1501	6.661	20.98	A	0.9691
1498	6.675	9.676	A	0.9691
1492	6.704	257.5	A	0.9691
1489	6.715	15.25	A	0.9691
1484	6.737	7.496	A	0.9691
1476	6.776	86.58	A	0.9691
1474	6.783	61.67	A	0.9691
1468	6.811	10.63	A	0.9691
1463	6.835	661.9	A	0.9691
1457	6.863	68.22	A	0.9691
1454	6.876	1.452	A	0.9691
1446	6.913	30.2	A	0.9691
1442	6.936	4.624	A	0.9691
1433	6.978	25.71	A	0.9691
1413	7.079	36.72	A	0.9691
1409	7.095	17.44	A	0.9691
1401	7.138	101.5	A	0.9691
1400	7.144	17.68	A	0.9691
1385	7.22	182.2	A	0.9691
1375	7.275	77.69	A	0.9691
1369	7.304	11.71	A	0.9691
1364	7.334	64.92	A	0.9691
1358	7.361	11.49	A	0.9691
1354	7.386	4.386	A	0.9691
1348	7.417	70.3	A	0.9691
1347	7.426	125.1	A	0.9691
1341	7.457	53.25	A	0.9691
1338	7.476	35.55	A	0.9691
1335	7.489	61.95	A	0.9691
1327	7.533	8.653	A	0.9691
1325	7.546	91.49	A	0.9691
1322	7.566	142.8	A	0.9691
1318	7.587	209.2	A	0.9691
1313	7.614	106.7	A	0.9691
1309	7.638	63.97	A	0.9691
1306	7.657	114.9	A	0.9691
1296	7.716	8.623	A	0.9691
1290	7.755	14.37	A	0.9691
1283	7.796	250	A	0.9691
1270	7.877	349.2	A	0.9691
1266	7.897	278.9	A	0.9691
1264	7.91	1088	A	0.9691
1262	7.923	108.6	A	0.9691
1257	7.956	405.7	A	0.9691
1252	7.987	49.73	A	0.9691
1248	8.013	177.7	A	0.9691
1240	8.067	2293	A	0.9691
1238	8.077	3.132	A	0.9691
1227	8.148	278.7	A	0.9691
1217	8.219	280.5	A	0.9691
1212	8.251	43.6	A	0.9691
1203	8.312	136.6	A	0.9691
1201	8.327	75.36	A	0.9691
1193	8.382	405	A	0.9691
1176	8.5	50.5	A	0.9691
1175	8.511	14.9	A	0.9691
1167	8.571	14.35	A	0.9691
1161	8.611	15.01	A	0.9691
1156	8.65	13.32	A	0.9691
1150	8.696	7.234	A	0.9691
1128	8.866	70.98	A	0.9691
1121	8.918	133.1	A	0.9691
1114	8.98	339.1	A	0.9691
1112	8.997	248.2	A	0.9691
1110	9.01	49.45	A	0.9691
1104	9.059	0.2641	A	0.9691
1099	9.099	5.239	A	0.9691
1092	9.154	120	A	0.9691
1085	9.213	13.96	A	0.9794
1078	9.278	19.95	A	0.9794
1073	9.317	25.3	A	0.9794
1068	9.359	12.1	A	0.9794
1062	9.413	11.32	A	0.9794
1043	9.59	25.17	A	0.9794
1026	9.748	45.04	A	0.9794
1003	9.971	3.311	A	0.9794
1001	9.988	3.718	A	0.9794
992.4	10.08	0.0523	A	0.9794
989.7	10.1	4.246	A	0.9794
976.6	10.24	0.057	A	0.9794
971.4	10.29	0.0867	A	0.9794
964.7	10.37	0.2343	A	0.9794
961.8	10.4	0.0946	A	0.9794
959.6	10.42	0.0398	A	0.9794
953	10.49	0.0787	A	0.9794
952.9	10.49	0.0762	A	0.9794
940.8	10.63	0.7281	A	0.9794
937.1	10.67	0.1704	A	0.9794
926	10.8	0.6024	A	0.9794
916.6	10.91	0.365	A	0.9794
896.3	11.16	0.6345	A	0.9794
892.7	11.2	0.2815	A	0.9794
885.4	11.29	0.542	A	0.9794
882	11.34	15.23	A	0.9794
879	11.38	0.933	A	0.9794
877.7	11.39	1.155	A	0.9794
867.1	11.53	6.437	A	0.9794
856.9	11.67	4.393	A	0.9794
851.7	11.74	1.094	A	0.9794
850.9	11.75	57.44	A	0.9794
848.7	11.78	32.25	A	0.9794
845.6	11.83	16.33	A	0.9794
838	11.93	50.41	A	0.9794
833.4	12	14.62	A	0.9794
822.5	12.16	1.151	A	0.9794
810.7	12.33	1.278	A	0.9794
808.3	12.37	5.422	A	0.9794
804.3	12.43	6.318	A	0.9794
801.6	12.48	12.31	A	0.9794
799.6	12.51	5.379	A	0.9794
794.3	12.59	29.39	A	0.9794
787.6	12.7	56.09	A	0.9794
783.4	12.76	64.42	A	0.9794
761.6	13.13	48.04	A	0.9794
757	13.21	44.6	A	0.9794
752.3	13.29	6.46	A	0.9794
748.1	13.37	39.12	A	0.9794
747.5	13.38	0.5325	A	0.9794
743.5	13.45	7.323	A	0.9794
737.7	13.56	15.37	A	0.9794
734.1	13.62	1.166	A	0.9794
731.2	13.68	5.655	A	0.9794
729	13.72	4.725	A	0.9794
727.3	13.75	50.51	A	0.9794
725.4	13.79	3.901	A	0.9794
721.9	13.85	3.949	A	0.9794
713.2	14.02	0.308	A	0.9794
703.9	14.21	0.9701	A	0.9794
696.5	14.36	0.7784	A	0.9794
693.5	14.42	4.242	A	0.9794
690.8	14.48	9.527	A	0.9794
686.6	14.56	0.854	A	0.9794
670.3	14.92	0.5357	A	0.9794
654.5	15.28	1.175	A	0.9794
652.9	15.32	6.099	A	0.9794
644.3	15.52	1.265	A	0.9794
643	15.55	11.03	A	0.9794
629.6	15.88	5.094	A	0.9794
624	16.02	87.77	A	0.9794
621.7	16.09	6.493	A	0.9794
615.4	16.25	4.902	A	0.9794
614.2	16.28	0.777	A	0.9794
610.7	16.38	2.207	A	0.9794
607.2	16.47	0.2419	A	0.9794
595.6	16.79	2.612	A	0.9794
593.2	16.86	0.3873	A	0.9794
588.6	16.99	0.9015	A	0.9794
578.5	17.29	1.712	A	0.9794
568.9	17.58	17.38	A	0.9794
553.6	18.06	4.552	A	0.9794
548.5	18.23	6.459	A	0.9794
547.4	18.27	34.44	A	0.9794
532.4	18.78	1.033	A	0.9794
529.7	18.88	17.49	A	0.9794
518	19.3	0.2277	A	0.9794
515.6	19.39	1.512	A	0.9794
511.1	19.57	1.092	A	0.9794
503.7	19.85	3.291	A	0.9794
485.1	20.61	0.3036	A	0.9794
483.2	20.69	2.033	A	0.9794
474.8	21.06	0.3517	A	0.9794
472.5	21.16	22.75	A	0.9794
469.5	21.3	0.5814	A	0.9794
463.9	21.56	1.794	A	0.9794
460.8	21.7	2.087	A	0.9794
456.7	21.9	0.0955	A	0.9794
441.3	22.66	6.575	A	0.9794
439.6	22.75	3.069	A	0.9794
436.8	22.89	3.513	A	0.9794
420.9	23.76	0.8578	A	0.9794
414.1	24.15	0.5611	A	0.9794
407.9	24.51	7.317	A	0.9794
403.2	24.8	8.075	A	0.9794
374.5	26.7	0.2264	A	0.9794
364.2	27.46	3.59	A	0.9794
341.6	29.27	2.912	A	0.9794
330.9	30.22	1.082	A	0.9794
324.7	30.8	1.141	A	0.9794
319.4	31.31	5.085	A	0.9794
310.1	32.24	11.28	A	0.9794
307.7	32.5	6.058	A	0.9794
307.3	32.54	90.04	A	0.9794
303.5	32.95	9.379	A	0.9794
302.5	33.06	4.782	A	0.9794
292.1	34.24	2.102	A	0.9794
285.1	35.07	2.998	A	0.9794
263.8	37.91	0.2599	A	0.9794
252.6	39.59	2.267	A	0.9794
223.1	44.82	0.1893	A	0.9794
213.9	46.76	0.5596	A	0.9794
197.8	50.56	0.3649	A	0.9794
182.6	54.75	0.0835	A	0.9794
177.5	56.35	0.9527	A	0.9794
157	63.7	1.161	A	0.9794
138.8	72.06	1.613	A	0.9794
127.5	78.44	0.3869	A	0.9794
120.8	82.81	0.5516	A	0.9794
115.3	86.7	0.1204	A	0.9794
112	89.29	0.1395	A	0.9794
108.6	92.05	1.287	A	0.9794
106.1	94.22	1.369	A	0.9794
90.28	110.8	0.2999	A	0.9794
71.82	139.2	0.1953	A	0.9794
64.77	154.4	0.0064	A	0.9794
50.22	199.1	0.3393	A	0.9794
42.37	236	0.3128	A	0.9794
26.79	373.2	0.038	A	0.9794
21.85	457.7	0.0468	A	0.9794
15.61	640.5	0.0186	A	0.9794
9.385	1066	0.0404	A	0.9794
5.078	1969	0.0093	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS