NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.182	10.97	A	0.9597
3143	3.182	14.41	A	0.9597
3115	3.211	71.45	A	0.9597
3111	3.214	24.39	A	0.9597
3110	3.215	38.89	A	0.9597
3110	3.216	19.16	A	0.9597
3110	3.216	38.09	A	0.9597
3103	3.222	9.401	A	0.9597
3098	3.227	21.13	A	0.9597
3098	3.228	0.9057	A	0.9597
3095	3.231	1.397	A	0.9597
3093	3.233	10.2	A	0.9597
3092	3.234	6.793	A	0.9597
3090	3.237	2.641	A	0.9597
3090	3.237	1.292	A	0.9597
3086	3.24	6.342	A	0.9597
3084	3.243	5.984	A	0.9597
3080	3.246	1.187	A	0.9597
3073	3.254	13.55	A	0.9597
3073	3.254	53.16	A	0.9597
3073	3.254	68.78	A	0.9597
3063	3.264	19.84	A	0.9597
3063	3.265	19.39	A	0.9597
3059	3.269	1.626	A	0.9597
3059	3.269	1.014	A	0.9597
3059	3.269	1.248	A	0.9597
1616	6.189	0.3443	A	0.9691
1615	6.191	3.485	A	0.9691
1615	6.192	0.3422	A	0.9691
1609	6.214	1.065	A	0.9691
1605	6.229	0.8695	A	0.9691
1604	6.236	15.22	A	0.9691
1603	6.238	21.27	A	0.9691
1600	6.25	1.803	A	0.9691
1598	6.259	10.61	A	0.9691
1590	6.289	10.42	A	0.9691
1589	6.295	1.175	A	0.9691
1586	6.307	0.2812	A	0.9691
1585	6.31	2.791	A	0.9691
1583	6.316	1.43	A	0.9691
1566	6.385	0.3088	A	0.9691
1554	6.436	0.7108	A	0.9691
1552	6.442	0.1809	A	0.9691
1542	6.485	0.3083	A	0.9691
1530	6.536	7.692	A	0.9691
1523	6.564	1.765	A	0.9691
1507	6.638	0.8322	A	0.9691
1495	6.688	0.2135	A	0.9691
1493	6.698	6.239	A	0.9691
1489	6.714	2.746	A	0.9691
1483	6.742	13.66	A	0.9691
1474	6.784	2.345	A	0.9691
1473	6.791	7.364	A	0.9691
1468	6.812	20.77	A	0.9691
1455	6.871	10.18	A	0.9691
1451	6.892	28.58	A	0.9691
1445	6.922	32.04	A	0.9691
1437	6.957	5.862	A	0.9691
1429	6.999	4.483	A	0.9691
1421	7.037	21.29	A	0.9691
1403	7.128	18.3	A	0.9691
1400	7.141	15.16	A	0.9691
1396	7.166	1.848	A	0.9691
1383	7.232	3.967	A	0.9691
1379	7.249	0.0926	A	0.9691
1369	7.303	0.4342	A	0.9691
1366	7.319	5.513	A	0.9691
1363	7.337	9.102	A	0.9691
1358	7.364	0.3398	A	0.9691
1353	7.389	4.396	A	0.9691
1348	7.42	13.82	A	0.9691
1344	7.443	8.683	A	0.9691
1338	7.476	0.2407	A	0.9691
1335	7.49	5.761	A	0.9691
1330	7.521	3.166	A	0.9691
1327	7.535	8.542	A	0.9691
1320	7.574	2.058	A	0.9691
1318	7.586	2.215	A	0.9691
1311	7.625	3.053	A	0.9691
1309	7.638	0.7572	A	0.9691
1306	7.658	0.9728	A	0.9691
1296	7.718	3.118	A	0.9691
1294	7.728	3.837	A	0.9691
1283	7.796	0.5845	A	0.9691
1280	7.811	2.75	A	0.9691
1268	7.884	4.855	A	0.9691
1265	7.907	6.035	A	0.9691
1259	7.944	3.467	A	0.9691
1259	7.946	0.0788	A	0.9691
1249	8.005	1.815	A	0.9691
1245	8.03	0.1334	A	0.9691
1241	8.06	1.054	A	0.9691
1231	8.123	4.841	A	0.9691
1226	8.156	1.699	A	0.9691
1219	8.202	1.201	A	0.9691
1206	8.289	0.14	A	0.9691
1201	8.326	0.9255	A	0.9691
1191	8.394	0.0398	A	0.9691
1180	8.473	7.406	A	0.9691
1170	8.546	1.48	A	0.9691
1170	8.548	1.193	A	0.9691
1167	8.571	1.457	A	0.9691
1154	8.666	0.3934	A	0.9691
1150	8.697	0.1754	A	0.9691
1141	8.76	0.1159	A	0.9691
1136	8.801	1.767	A	0.9691
1133	8.829	0.9422	A	0.9691
1114	8.978	1.614	A	0.9691
1111	8.997	3.609	A	0.9691
1099	9.103	0.6154	A	0.9691
1086	9.212	2.215	A	0.9691
1078	9.278	0.6279	A	0.9691
1076	9.296	0.0665	A	0.9794
1074	9.31	1.744	A	0.9794
1068	9.363	4.655	A	0.9794
1061	9.426	1.969	A	0.9794
1056	9.474	1.635	A	0.9794
1047	9.552	3.962	A	0.9794
1039	9.624	1.199	A	0.9794
1006	9.935	0.2951	A	0.9794
1006	9.938	1.248	A	0.9794
990.1	10.1	0.2906	A	0.9794
957.9	10.44	0.0183	A	0.9794
957.8	10.44	0.0005	A	0.9794
956.3	10.46	0.0011	A	0.9794
943	10.6	2.125	A	0.9794
939.5	10.64	0.3157	A	0.9794
938.9	10.65	0.4747	A	0.9794
924.7	10.81	0.2057	A	0.9794
921.9	10.85	0.7257	A	0.9794
920	10.87	0.082	A	0.9794
917.3	10.9	0.1246	A	0.9794
907.2	11.02	0.7521	A	0.9794
906.1	11.04	0.7482	A	0.9794
898.5	11.13	0.7989	A	0.9794
887.3	11.27	0.1227	A	0.9794
876.3	11.41	2.802	A	0.9794
869.7	11.5	1.085	A	0.9794
868.2	11.52	0.3116	A	0.9794
864.1	11.57	2.396	A	0.9794
847	11.81	0.0558	A	0.9794
846.4	11.81	0.0354	A	0.9794
845.5	11.83	0.1323	A	0.9794
823.1	12.15	4.812	A	0.9794
815.8	12.26	1.421	A	0.9794
813.5	12.29	16.29	A	0.9794
809.2	12.36	0.3385	A	0.9794
804	12.44	17.46	A	0.9794
798.5	12.52	41.1	A	0.9794
795.9	12.56	21.02	A	0.9794
793.3	12.61	7.518	A	0.9794
792.8	12.61	22.43	A	0.9794
787.3	12.7	0.2745	A	0.9794
785.6	12.73	1.693	A	0.9794
768.7	13.01	1.812	A	0.9794
758.4	13.19	37.91	A	0.9794
757	13.21	4.394	A	0.9794
754.5	13.25	0.6653	A	0.9794
752.2	13.29	64.65	A	0.9794
748.4	13.36	26.27	A	0.9794
746.7	13.39	23.79	A	0.9794
743.3	13.45	6.063	A	0.9794
741.1	13.49	5.085	A	0.9794
732.2	13.66	1.912	A	0.9794
731.9	13.66	0.1583	A	0.9794
717.1	13.95	2.769	A	0.9794
713.4	14.02	0.5522	A	0.9794
710.2	14.08	0.3839	A	0.9794
709.1	14.1	0.4591	A	0.9794
697.7	14.33	0.5226	A	0.9794
688.5	14.52	0.9455	A	0.9794
685	14.6	1.319	A	0.9794
678.9	14.73	0.0583	A	0.9794
672.1	14.88	0.4682	A	0.9794
668.3	14.96	0.8615	A	0.9794
666	15.01	2.202	A	0.9794
655.7	15.25	4.644	A	0.9794
641.8	15.58	6.655	A	0.9794
637.8	15.68	0.0292	A	0.9794
635.1	15.75	7.121	A	0.9794
626.1	15.97	0.2335	A	0.9794
623.8	16.03	0.3717	A	0.9794
616.7	16.21	1.768	A	0.9794
615.6	16.24	2.108	A	0.9794
613.1	16.31	1.293	A	0.9794
608.9	16.42	0.343	A	0.9794
604.3	16.55	3.244	A	0.9794
593.7	16.84	2.72	A	0.9794
585.3	17.09	0.0487	A	0.9794
582.4	17.17	1.31	A	0.9794
575.8	17.37	0.0461	A	0.9794
566.6	17.65	0.5313	A	0.9794
561.9	17.8	1.195	A	0.9794
560.4	17.85	11.66	A	0.9794
555.8	17.99	2.019	A	0.9794
541.7	18.46	0.2633	A	0.9794
538.1	18.58	4.888	A	0.9794
533.5	18.74	0.7973	A	0.9794
517	19.34	2.97	A	0.9794
509.7	19.62	0.0139	A	0.9794
502.3	19.91	0.6482	A	0.9794
496	20.16	1.585	A	0.9794
491.8	20.33	0.8508	A	0.9794
480.2	20.82	0.4727	A	0.9794
477.8	20.93	0.5964	A	0.9794
466.7	21.43	0.1615	A	0.9794
461.9	21.65	0.4375	A	0.9794
459.1	21.78	1.904	A	0.9794
445.5	22.45	0.1387	A	0.9794
437.8	22.84	3.514	A	0.9794
430.3	23.24	0.2161	A	0.9794
421.1	23.75	1.498	A	0.9794
415.8	24.05	0.295	A	0.9794
411.9	24.28	0.576	A	0.9794
392.7	25.47	0.8585	A	0.9794
390	25.64	0.6229	A	0.9794
381.8	26.19	0.0526	A	0.9794
369.7	27.05	0.3802	A	0.9794
356	28.09	0.1205	A	0.9794
340	29.41	0.2473	A	0.9794
333.4	30	0.0737	A	0.9794
325.6	30.71	0.0453	A	0.9794
311.3	32.12	0.1664	A	0.9794
310.2	32.24	0.1408	A	0.9794
294.3	33.98	0.0414	A	0.9794
292	34.25	0.0336	A	0.9794
287	34.85	0.0125	A	0.9794
273.3	36.59	0.1391	A	0.9794
254.3	39.33	0.061	A	0.9794
252.1	39.67	0.1895	A	0.9794
236.6	42.26	0.1596	A	0.9794
208.2	48.03	0.1108	A	0.9794
195.9	51.03	0.2237	A	0.9794
189.9	52.65	0.3702	A	0.9794
184.7	54.15	0.1034	A	0.9794
151.6	65.97	0.2369	A	0.9794
142.8	70.05	0.0122	A	0.9794
138.4	72.26	0.2733	A	0.9794
129.7	77.1	0.7365	A	0.9794
123.9	80.72	0.6162	A	0.9794
120.9	82.71	0.9594	A	0.9794
86.01	116.3	0.082	A	0.9794
85.21	117.4	0.1229	A	0.9794
74.52	134.2	0.204	A	0.9794
70.8	141.3	0.0154	A	0.9794
65.54	152.6	0.0845	A	0.9794
52.06	192.1	0.3327	A	0.9794
39.78	251.4	0.0011	A	0.9794
23.27	429.7	0.0467	A	0.9794
17.99	556	0.051	A	0.9794
9.04	1106	0.0008	A	0.9794
7.503	1333	0.002	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