NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.172	7.609	A	0.9597
3153	3.172	1.566	A	0.9597
3144	3.18	6.425	A	0.9597
3136	3.189	7.466	A	0.9597
3134	3.19	8.364	A	0.9597
3131	3.194	34.55	A	0.9597
3128	3.196	16.85	A	0.9597
3128	3.197	1.819	A	0.9597
3116	3.21	9.44	A	0.9597
3115	3.211	0.4952	A	0.9597
3114	3.211	4.365	A	0.9597
3111	3.214	4.754	A	0.9597
3109	3.217	0.6442	A	0.9597
3108	3.217	9.763	A	0.9597
3108	3.218	4.557	A	0.9597
3105	3.22	8.244	A	0.9597
3105	3.221	0.6988	A	0.9597
3102	3.223	16.45	A	0.9597
3096	3.23	2.85	A	0.9597
3096	3.23	3.688	A	0.9597
3095	3.231	2.567	A	0.9597
3094	3.232	0.7949	A	0.9597
3092	3.234	3.993	A	0.9597
3088	3.239	1.693	A	0.9597
3085	3.242	0.3619	A	0.9597
3085	3.242	1.387	A	0.9597
3084	3.242	0.8398	A	0.9597
3084	3.243	0.0825	A	0.9597
1605	6.23	30.82	A	0.9691
1603	6.24	24.3	A	0.9691
1602	6.244	60.51	A	0.9691
1597	6.261	485.1	A	0.9691
1586	6.306	62.84	A	0.9691
1583	6.316	338.6	A	0.9691
1578	6.338	15.87	A	0.9691
1569	6.372	114.4	A	0.9691
1563	6.397	747	A	0.9691
1554	6.434	100.8	A	0.9691
1554	6.437	62.62	A	0.9691
1549	6.454	180.2	A	0.9691
1543	6.479	864.3	A	0.9691
1531	6.53	369.5	A	0.9691
1526	6.554	13.48	A	0.9691
1513	6.61	131.3	A	0.9691
1506	6.64	153.9	A	0.9691
1496	6.684	181.9	A	0.9691
1491	6.705	4.057	A	0.9691
1485	6.733	5.573	A	0.9691
1483	6.743	168.2	A	0.9691
1482	6.748	131.6	A	0.9691
1462	6.838	64.21	A	0.9691
1458	6.858	76.15	A	0.9691
1453	6.882	593.8	A	0.9691
1450	6.898	74.23	A	0.9691
1443	6.928	22.5	A	0.9691
1442	6.933	140.8	A	0.9691
1437	6.96	68	A	0.9691
1434	6.974	129.9	A	0.9691
1424	7.024	0.491	A	0.9691
1416	7.062	55.19	A	0.9691
1407	7.105	126.3	A	0.9691
1406	7.113	5.899	A	0.9691
1396	7.163	29.93	A	0.9691
1373	7.282	69.65	A	0.9691
1359	7.359	27.28	A	0.9691
1356	7.377	10.79	A	0.9691
1352	7.398	91.99	A	0.9691
1345	7.432	140.4	A	0.9691
1343	7.446	12.73	A	0.9691
1340	7.465	44.88	A	0.9691
1334	7.496	58.08	A	0.9691
1327	7.539	142.9	A	0.9691
1325	7.547	371.3	A	0.9691
1320	7.577	164	A	0.9691
1315	7.606	25	A	0.9691
1314	7.61	158.8	A	0.9691
1308	7.645	24.14	A	0.9691
1298	7.706	660.4	A	0.9691
1296	7.719	321.7	A	0.9691
1288	7.766	29.34	A	0.9691
1287	7.773	63.32	A	0.9691
1271	7.865	116.7	A	0.9691
1266	7.9	21.06	A	0.9691
1258	7.948	169.1	A	0.9691
1251	7.993	60.73	A	0.9691
1249	8.009	143.5	A	0.9691
1243	8.047	201.8	A	0.9691
1235	8.094	238.8	A	0.9691
1229	8.135	41.16	A	0.9691
1217	8.217	572.1	A	0.9691
1211	8.259	14.07	A	0.9691
1203	8.314	39.23	A	0.9691
1196	8.364	45.25	A	0.9691
1190	8.4	35.09	A	0.9691
1180	8.477	9.431	A	0.9691
1176	8.5	104.9	A	0.9691
1173	8.525	222.9	A	0.9691
1167	8.572	29.49	A	0.9691
1163	8.599	6.51	A	0.9691
1149	8.7	9.988	A	0.9691
1133	8.824	0.8084	A	0.9691
1123	8.903	2.835	A	0.9691
1119	8.938	0.1605	A	0.9691
1109	9.02	24.69	A	0.9691
1105	9.049	17.49	A	0.9691
1101	9.081	0.0189	A	0.9691
1077	9.281	3.228	A	0.9794
1073	9.323	23.49	A	0.9794
1067	9.371	7.529	A	0.9794
1061	9.421	52.02	A	0.9794
1054	9.485	16.18	A	0.9794
1052	9.506	77.93	A	0.9794
1050	9.52	0.9991	A	0.9794
1022	9.786	188.9	A	0.9794
993.6	10.06	117.8	A	0.9794
992.9	10.07	0.1607	A	0.9794
992.2	10.08	6.33	A	0.9794
990.8	10.09	91.45	A	0.9794
989.1	10.11	3.922	A	0.9794
988.8	10.11	4.869	A	0.9794
986.7	10.13	8.796	A	0.9794
986.1	10.14	133.5	A	0.9794
984	10.16	34.09	A	0.9794
975.9	10.25	0.0975	A	0.9794
966.2	10.35	0.055	A	0.9794
951.4	10.51	0.1121	A	0.9794
948.5	10.54	1.175	A	0.9794
943.3	10.6	0.6201	A	0.9794
938.2	10.66	0.0349	A	0.9794
930.9	10.74	0.1848	A	0.9794
915.5	10.92	31.15	A	0.9794
906.1	11.04	0.1204	A	0.9794
891.6	11.22	0.2963	A	0.9794
867.5	11.53	4.631	A	0.9794
864.5	11.57	6.778	A	0.9794
860.6	11.62	0.3952	A	0.9794
859.5	11.64	5.175	A	0.9794
853.8	11.71	0.1456	A	0.9794
853.1	11.72	1.527	A	0.9794
849.1	11.78	1.618	A	0.9794
845.3	11.83	36.93	A	0.9794
844.1	11.85	3.92	A	0.9794
839	11.92	2.708	A	0.9794
828.8	12.07	19.08	A	0.9794
808.7	12.37	0.8962	A	0.9794
807.5	12.38	7.219	A	0.9794
789.6	12.67	43.57	A	0.9794
788.1	12.69	44.47	A	0.9794
770.2	12.98	29.58	A	0.9794
765.9	13.06	13.71	A	0.9794
762.8	13.11	1.862	A	0.9794
762.4	13.12	30.32	A	0.9794
760.6	13.15	31.15	A	0.9794
754.1	13.26	105.5	A	0.9794
744.9	13.43	2.391	A	0.9794
740.7	13.5	24.4	A	0.9794
738.4	13.54	43.19	A	0.9794
730.2	13.69	5.438	A	0.9794
719	13.91	8.78	A	0.9794
718.5	13.92	9.719	A	0.9794
712.4	14.04	2.118	A	0.9794
712	14.04	1.486	A	0.9794
709.2	14.1	10.31	A	0.9794
698.1	14.32	25.5	A	0.9794
696.2	14.36	2.511	A	0.9794
692.5	14.44	0.7228	A	0.9794
684.4	14.61	200.8	A	0.9794
678.7	14.73	31.44	A	0.9794
674.8	14.82	69.3	A	0.9794
654.2	15.28	4.419	A	0.9794
651	15.36	20.97	A	0.9794
649.8	15.39	2.008	A	0.9794
631.7	15.83	5.979	A	0.9794
624.9	16	2.467	A	0.9794
617.5	16.19	10.59	A	0.9794
610.9	16.37	94.01	A	0.9794
606.1	16.5	4.894	A	0.9794
605.3	16.52	8.418	A	0.9794
601.7	16.62	3.053	A	0.9794
598.4	16.71	4.3	A	0.9794
578.5	17.29	8.013	A	0.9794
575.9	17.36	5.423	A	0.9794
557.1	17.95	14.47	A	0.9794
547.2	18.28	2.691	A	0.9794
539.2	18.55	2.182	A	0.9794
520.8	19.2	0.6715	A	0.9794
513.8	19.46	5.984	A	0.9794
508.2	19.68	0.5438	A	0.9794
505.3	19.79	7.996	A	0.9794
503.9	19.84	0.4454	A	0.9794
490.2	20.4	4.77	A	0.9794
473.8	21.11	0.3936	A	0.9794
463.8	21.56	6.716	A	0.9794
462.6	21.62	10.31	A	0.9794
460.4	21.72	1.127	A	0.9794
455.6	21.95	1.047	A	0.9794
451.1	22.17	11.63	A	0.9794
439	22.78	1.126	A	0.9794
433.6	23.06	0.6026	A	0.9794
430.7	23.22	18.91	A	0.9794
419.9	23.81	1.555	A	0.9794
414.8	24.11	0.9683	A	0.9794
410.9	24.34	0.8871	A	0.9794
402	24.87	9.993	A	0.9794
392.4	25.49	25.95	A	0.9794
387.1	25.83	16.75	A	0.9794
380.3	26.29	8.824	A	0.9794
341.4	29.3	1.4	A	0.9794
333.6	29.98	8.958	A	0.9794
317.2	31.53	2.295	A	0.9794
313.8	31.87	2.001	A	0.9794
302.4	33.07	2.921	A	0.9794
297.2	33.65	0.1495	A	0.9794
284.7	35.12	0.2572	A	0.9794
270.9	36.91	5.676	A	0.9794
259.7	38.51	2.592	A	0.9794
254.4	39.3	21.84	A	0.9794
229.5	43.57	1.001	A	0.9794
214.4	46.64	22.13	A	0.9794
204.5	48.91	4.544	A	0.9794
188	53.19	0.3119	A	0.9794
176.3	56.71	1.465	A	0.9794
154.3	64.8	0.2189	A	0.9794
146.5	68.27	0.4769	A	0.9794
134.1	74.55	1.837	A	0.9794
124.3	80.46	1.42	A	0.9794
113.3	88.25	1.128	A	0.9794
104.4	95.78	1.606	A	0.9794
103.5	96.62	1.14	A	0.9794
91.9	108.8	0.3204	A	0.9794
69.67	143.5	0.0484	A	0.9794
64.73	154.5	0.1682	A	0.9794
55.72	179.5	1.073	A	0.9794
47.83	209.1	0.056	A	0.9794
44.18	226.3	0.056	A	0.9794
31.67	315.8	0.4032	A	0.9794
24.28	411.8	0.127	A	0.9794
14.4	694.6	0.1617	A	0.9794
8.354	1197	0.0054	A	0.9794
4.853	2060	0.0765	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