NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3139	3.186	2.724	A	0.9597
3135	3.19	23.49	A	0.9597
3133	3.191	20.7	A	0.9597
3120	3.205	22.04	A	0.9597
3113	3.213	37.03	A	0.9597
3111	3.214	31.27	A	0.9597
3110	3.216	37.43	A	0.9597
3110	3.216	13.89	A	0.9597
3109	3.217	37.66	A	0.9597
3098	3.228	2.705	A	0.9597
3096	3.23	13.29	A	0.9597
3095	3.231	2.262	A	0.9597
3094	3.232	9.152	A	0.9597
3093	3.233	10.25	A	0.9597
3092	3.234	21.31	A	0.9597
3090	3.236	9.044	A	0.9597
3090	3.237	3.136	A	0.9597
3089	3.237	2.015	A	0.9597
3088	3.238	6.005	A	0.9597
3083	3.243	8.375	A	0.9597
3073	3.254	28.15	A	0.9597
3073	3.254	45.16	A	0.9597
3073	3.254	40.72	A	0.9597
3064	3.264	36.59	A	0.9597
3063	3.265	21.31	A	0.9597
3063	3.265	10.09	A	0.9597
3063	3.265	8.352	A	0.9597
3059	3.269	0.2159	A	0.9597
3059	3.269	0.7042	A	0.9597
3058	3.27	0.5259	A	0.9597
1619	6.175	0.2101	A	0.9691
1615	6.192	0.0931	A	0.9691
1615	6.192	0.7017	A	0.9691
1610	6.212	2.645	A	0.9691
1607	6.221	1.415	A	0.9691
1604	6.235	1.066	A	0.9691
1603	6.239	0.9282	A	0.9691
1600	6.249	6.002	A	0.9691
1598	6.256	10.56	A	0.9691
1597	6.262	12.46	A	0.9691
1591	6.285	4.733	A	0.9691
1590	6.288	2.412	A	0.9691
1585	6.308	5.018	A	0.9691
1584	6.313	5.042	A	0.9691
1578	6.337	0.5982	A	0.9691
1574	6.353	2.1	A	0.9691
1563	6.399	3.789	A	0.9691
1550	6.453	0.8733	A	0.9691
1541	6.491	24.04	A	0.9691
1519	6.582	3.702	A	0.9691
1504	6.649	9.249	A	0.9691
1500	6.665	25.76	A	0.9691
1495	6.687	13.08	A	0.9691
1494	6.692	0.7213	A	0.9691
1484	6.737	13.38	A	0.9691
1483	6.741	7.839	A	0.9691
1480	6.757	11	A	0.9691
1473	6.791	1.077	A	0.9691
1460	6.847	7.106	A	0.9691
1457	6.863	15.75	A	0.9691
1451	6.894	7.333	A	0.9691
1443	6.929	24.54	A	0.9691
1435	6.967	92.94	A	0.9691
1427	7.005	23.7	A	0.9691
1424	7.021	6.379	A	0.9691
1409	7.099	0.0645	A	0.9691
1400	7.144	24.5	A	0.9691
1394	7.171	1.232	A	0.9691
1377	7.263	23.45	A	0.9691
1368	7.309	22.08	A	0.9691
1351	7.402	3.505	A	0.9691
1347	7.422	0.1457	A	0.9691
1343	7.445	0.9795	A	0.9691
1340	7.462	2.927	A	0.9691
1336	7.488	1.163	A	0.9691
1333	7.499	0.0757	A	0.9691
1332	7.506	0.4756	A	0.9691
1329	7.525	1.848	A	0.9691
1323	7.559	1.004	A	0.9691
1321	7.569	0.882	A	0.9691
1315	7.604	0.4087	A	0.9691
1315	7.606	1.964	A	0.9691
1311	7.628	0.9907	A	0.9691
1306	7.659	0.4755	A	0.9691
1305	7.66	0.1961	A	0.9691
1299	7.7	0.0985	A	0.9691
1297	7.712	0.4279	A	0.9691
1282	7.802	10.37	A	0.9691
1275	7.843	4.625	A	0.9691
1269	7.88	0.3526	A	0.9691
1265	7.905	0.1875	A	0.9691
1262	7.924	2.591	A	0.9691
1258	7.949	5.335	A	0.9691
1255	7.971	9.656	A	0.9691
1246	8.023	0.1649	A	0.9691
1239	8.07	1.851	A	0.9691
1235	8.099	7.027	A	0.9691
1228	8.141	0.6285	A	0.9691
1219	8.202	1.729	A	0.9691
1210	8.264	0.5252	A	0.9691
1206	8.292	1.231	A	0.9691
1197	8.351	0.0939	A	0.9691
1194	8.374	0.2104	A	0.9691
1190	8.405	0.6803	A	0.9691
1172	8.533	2.027	A	0.9691
1170	8.544	0.3087	A	0.9691
1170	8.55	3.305	A	0.9691
1157	8.641	0.5513	A	0.9691
1147	8.722	0.3288	A	0.9691
1144	8.739	0.1987	A	0.9691
1122	8.913	0.7504	A	0.9691
1121	8.919	3.762	A	0.9691
1116	8.959	1.619	A	0.9691
1115	8.97	3.557	A	0.9691
1106	9.038	0.7062	A	0.9691
1105	9.054	0.5046	A	0.9691
1098	9.105	0.8468	A	0.9691
1087	9.203	0.4411	A	0.9794
1085	9.215	1.535	A	0.9794
1077	9.286	0.8298	A	0.9794
1071	9.333	4.997	A	0.9794
1068	9.366	0.1212	A	0.9794
1064	9.396	3.816	A	0.9794
1050	9.527	2.646	A	0.9794
1033	9.676	0.5806	A	0.9794
1008	9.921	1.609	A	0.9794
1007	9.933	2.117	A	0.9794
1003	9.973	0.9797	A	0.9794
995.3	10.05	0.1366	A	0.9794
991.9	10.08	0.365	A	0.9794
958.7	10.43	0.0033	A	0.9794
957.5	10.44	0.0153	A	0.9794
955.5	10.47	0.0146	A	0.9794
944.2	10.59	0.4236	A	0.9794
941.3	10.62	0.6095	A	0.9794
940	10.64	0.2143	A	0.9794
935.6	10.69	0.0672	A	0.9794
930.1	10.75	0.2451	A	0.9794
919.8	10.87	0.1572	A	0.9794
916	10.92	0.0285	A	0.9794
914.8	10.93	1.379	A	0.9794
899.1	11.12	1.094	A	0.9794
893.3	11.19	1.74	A	0.9794
877.5	11.4	0.0883	A	0.9794
875.6	11.42	0.3287	A	0.9794
872.8	11.46	1.547	A	0.9794
862.9	11.59	0.4569	A	0.9794
856.2	11.68	3.7	A	0.9794
853.3	11.72	1.341	A	0.9794
850	11.77	1.488	A	0.9794
849.2	11.78	5.38	A	0.9794
846	11.82	1.283	A	0.9794
845.8	11.82	0.2219	A	0.9794
844.9	11.84	3.503	A	0.9794
832.3	12.01	10.78	A	0.9794
819.8	12.2	15.06	A	0.9794
817.7	12.23	11.65	A	0.9794
811.9	12.32	3.062	A	0.9794
809.7	12.35	1.151	A	0.9794
802.4	12.46	0.791	A	0.9794
790.7	12.65	3.057	A	0.9794
790.2	12.65	24.69	A	0.9794
787.1	12.71	2.257	A	0.9794
785	12.74	43.1	A	0.9794
775.8	12.89	0.0712	A	0.9794
767.1	13.04	9.521	A	0.9794
761.4	13.13	7.196	A	0.9794
756.1	13.23	36.93	A	0.9794
753.8	13.27	5.781	A	0.9794
753.4	13.27	74.64	A	0.9794
751.6	13.3	28.58	A	0.9794
749.6	13.34	39.41	A	0.9794
743.6	13.45	2.027	A	0.9794
738.8	13.54	1.984	A	0.9794
734.2	13.62	0.1145	A	0.9794
723.7	13.82	1.701	A	0.9794
720.1	13.89	0.0143	A	0.9794
714.7	13.99	0.671	A	0.9794
710.8	14.07	0.3374	A	0.9794
709.8	14.09	0.1431	A	0.9794
703.7	14.21	0.213	A	0.9794
700.7	14.27	6.38	A	0.9794
689.4	14.5	0.4598	A	0.9794
680.1	14.7	0.042	A	0.9794
668.1	14.97	1.126	A	0.9794
665.9	15.02	1.599	A	0.9794
658.5	15.19	0.5079	A	0.9794
657.1	15.22	0.6524	A	0.9794
637.9	15.68	8.523	A	0.9794
634.9	15.75	2.244	A	0.9794
628.1	15.92	10.06	A	0.9794
622.3	16.07	1.417	A	0.9794
619.4	16.14	2.187	A	0.9794
616.4	16.22	0.1729	A	0.9794
611.9	16.34	0.6256	A	0.9794
610.8	16.37	1.48	A	0.9794
607.7	16.46	0.4626	A	0.9794
598.7	16.7	0.4034	A	0.9794
585.8	17.07	0.0298	A	0.9794
583.9	17.12	0.3656	A	0.9794
562.6	17.77	4.882	A	0.9794
555.3	18.01	0.2102	A	0.9794
551.6	18.13	1.536	A	0.9794
547.5	18.27	0.0391	A	0.9794
546.5	18.3	2.46	A	0.9794
529.1	18.9	0.3633	A	0.9794
522.6	19.13	16.07	A	0.9794
509.1	19.64	0.9333	A	0.9794
506.4	19.75	6.878	A	0.9794
492.5	20.3	0.8114	A	0.9794
488.9	20.45	0.2564	A	0.9794
481.2	20.78	1.943	A	0.9794
476.6	20.98	0.6629	A	0.9794
467.5	21.39	3.251	A	0.9794
463.7	21.56	2.484	A	0.9794
457.4	21.86	0.7878	A	0.9794
454.5	22	0.2181	A	0.9794
445.6	22.44	0.7609	A	0.9794
438.7	22.79	1.522	A	0.9794
429.7	23.27	0.453	A	0.9794
420.9	23.76	0.8259	A	0.9794
419.4	23.84	0.9004	A	0.9794
416.8	23.99	0.9388	A	0.9794
411.5	24.3	0.5269	A	0.9794
401	24.94	0.6582	A	0.9794
397.9	25.13	0.3512	A	0.9794
389.1	25.7	0.6562	A	0.9794
362.7	27.57	0.5257	A	0.9794
351.1	28.48	0.4158	A	0.9794
334.8	29.87	0.0672	A	0.9794
329	30.4	0.0197	A	0.9794
322.7	30.99	0.2324	A	0.9794
311.8	32.07	0.0101	A	0.9794
306.4	32.64	0.0167	A	0.9794
302.7	33.03	0.2515	A	0.9794
295	33.9	0.0221	A	0.9794
275.1	36.35	0.0447	A	0.9794
273.1	36.61	0.2071	A	0.9794
245.9	40.66	0.1775	A	0.9794
239.5	41.76	0.5794	A	0.9794
217.9	45.89	0.2843	A	0.9794
203.2	49.21	0.0785	A	0.9794
187.8	53.26	0.0867	A	0.9794
184.5	54.21	0.0218	A	0.9794
159.3	62.77	0.004	A	0.9794
154.3	64.79	0.0288	A	0.9794
139.3	71.77	0.1092	A	0.9794
137.9	72.51	0.518	A	0.9794
125.7	79.54	0.2635	A	0.9794
113.7	87.95	2.469	A	0.9794
111.8	89.46	0.2655	A	0.9794
103.7	96.42	0.123	A	0.9794
96.46	103.7	0.0612	A	0.9794
91.1	109.8	0.0574	A	0.9794
71.7	139.5	0.0168	A	0.9794
68.99	144.9	0.0092	A	0.9794
52.95	188.9	0.1925	A	0.9794
50.48	198.1	0.1365	A	0.9794
31.99	312.6	0.0065	A	0.9794
23.1	433	0.0433	A	0.9794
16.79	595.5	0.0322	A	0.9794
13.92	718.3	0.0002	A	0.9794
7.968	1255	0.0032	A	0.9794
4.922	2032	0.0009	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