NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	16.62	A	0.9597
3127	3.198	9.391	A	0.9597
3123	3.202	35.2	A	0.9597
3104	3.222	89.45	A	0.9597
3100	3.226	90.54	A	0.9597
3097	3.228	25.8	A	0.9597
3097	3.229	124.6	A	0.9597
3097	3.229	46.33	A	0.9597
3092	3.234	1.117	A	0.9597
3091	3.235	19.67	A	0.9597
3089	3.237	12.1	A	0.9597
3084	3.242	24.47	A	0.9597
3083	3.243	13.74	A	0.9597
3081	3.246	7.676	A	0.9597
3080	3.247	2.077	A	0.9597
3078	3.249	4.31	A	0.9597
3076	3.251	0.0384	A	0.9597
3068	3.26	0.0714	A	0.9597
3065	3.262	1.844	A	0.9597
3063	3.265	73.33	A	0.9597
3061	3.267	68.8	A	0.9597
3060	3.268	56.4	A	0.9597
3047	3.281	51.92	A	0.9597
3046	3.283	3.943	A	0.9597
3044	3.285	19.88	A	0.9597
3044	3.285	1.136	A	0.9597
3041	3.288	60.2	A	0.9597
3040	3.29	113	A	0.9597
1613	6.201	3.474	A	0.9691
1610	6.209	21.25	A	0.9691
1607	6.224	29.94	A	0.9691
1603	6.239	75.36	A	0.9691
1599	6.256	2.456	A	0.9691
1595	6.271	59.8	A	0.9691
1589	6.292	203.1	A	0.9691
1582	6.322	1470	A	0.9691
1576	6.343	26.03	A	0.9691
1574	6.352	109	A	0.9691
1571	6.365	152.7	A	0.9691
1567	6.382	572.8	A	0.9691
1562	6.401	316.3	A	0.9691
1554	6.435	542.4	A	0.9691
1535	6.513	331.6	A	0.9691
1532	6.529	911.8	A	0.9691
1527	6.548	57.58	A	0.9691
1518	6.586	152.9	A	0.9691
1510	6.623	16.3	A	0.9691
1507	6.638	170.4	A	0.9691
1498	6.676	104.9	A	0.9691
1494	6.693	100.2	A	0.9691
1489	6.718	55.84	A	0.9691
1483	6.742	6.538	A	0.9691
1475	6.781	9.293	A	0.9691
1470	6.802	54.2	A	0.9691
1464	6.829	9.753	A	0.9691
1458	6.856	19.74	A	0.9691
1450	6.899	31.77	A	0.9691
1446	6.917	180.6	A	0.9691
1440	6.945	56.18	A	0.9691
1434	6.975	129.3	A	0.9691
1430	6.995	589.9	A	0.9691
1421	7.035	8.736	A	0.9691
1407	7.106	70.01	A	0.9691
1401	7.139	53.47	A	0.9691
1384	7.223	36.75	A	0.9691
1376	7.265	167.5	A	0.9691
1372	7.291	204.1	A	0.9691
1361	7.348	94.07	A	0.9691
1358	7.366	13.26	A	0.9691
1351	7.404	33.13	A	0.9691
1342	7.45	5.318	A	0.9691
1340	7.46	325.6	A	0.9691
1337	7.478	32.06	A	0.9691
1330	7.518	133.5	A	0.9691
1325	7.548	197.9	A	0.9691
1323	7.556	5.023	A	0.9691
1319	7.581	154.8	A	0.9691
1316	7.601	111.1	A	0.9691
1314	7.611	318.8	A	0.9691
1312	7.623	12.08	A	0.9691
1304	7.671	308.8	A	0.9691
1300	7.692	84.4	A	0.9691
1295	7.721	438.1	A	0.9691
1291	7.746	566.5	A	0.9691
1289	7.759	112.4	A	0.9691
1277	7.833	293	A	0.9691
1265	7.905	700	A	0.9691
1264	7.911	138.9	A	0.9691
1262	7.926	146	A	0.9691
1250	7.999	7.917	A	0.9691
1244	8.042	214.8	A	0.9691
1238	8.076	159	A	0.9691
1237	8.086	14.19	A	0.9691
1233	8.113	23.56	A	0.9691
1229	8.135	413	A	0.9691
1218	8.209	1318	A	0.9691
1214	8.238	426.9	A	0.9691
1207	8.282	867.2	A	0.9691
1202	8.316	72.04	A	0.9691
1190	8.405	11.5	A	0.9691
1183	8.451	10.76	A	0.9691
1171	8.543	48	A	0.9691
1169	8.557	55.25	A	0.9691
1161	8.612	82.61	A	0.9691
1159	8.626	2.614	A	0.9691
1151	8.688	15.35	A	0.9691
1131	8.843	2.455	A	0.9691
1125	8.886	21.55	A	0.9691
1119	8.936	61.91	A	0.9691
1112	8.996	72.63	A	0.9691
1105	9.048	15.83	A	0.9691
1101	9.081	6.229	A	0.9691
1096	9.12	47.31	A	0.9691
1091	9.17	16.42	A	0.9691
1077	9.284	4.13	A	0.9691
1075	9.306	0.66	A	0.9794
1069	9.355	45.58	A	0.9794
1068	9.367	27.38	A	0.9794
1061	9.424	82.38	A	0.9794
1050	9.525	47.45	A	0.9794
1045	9.573	5.647	A	0.9794
1026	9.748	2.736	A	0.9794
998.8	10.01	11.5	A	0.9794
996.9	10.03	71.55	A	0.9794
993.6	10.06	43.3	A	0.9794
988.2	10.12	3.214	A	0.9794
941.9	10.62	0.0183	A	0.9794
938.8	10.65	0.0088	A	0.9794
936.5	10.68	1.409	A	0.9794
935	10.7	0.0238	A	0.9794
916.6	10.91	0.3301	A	0.9794
912.4	10.96	1.268	A	0.9794
908	11.01	1.13	A	0.9794
907.2	11.02	1.9	A	0.9794
896.1	11.16	0.8002	A	0.9794
895.2	11.17	1.239	A	0.9794
887.4	11.27	0.1238	A	0.9794
879.1	11.38	0.0416	A	0.9794
876.6	11.41	133.4	A	0.9794
874.2	11.44	0.0691	A	0.9794
866.8	11.54	20.96	A	0.9794
853.3	11.72	1.195	A	0.9794
844.9	11.84	1.128	A	0.9794
841.4	11.89	2.592	A	0.9794
839.6	11.91	75	A	0.9794
836.9	11.95	1.875	A	0.9794
832	12.02	0.2515	A	0.9794
813.4	12.29	2.987	A	0.9794
809.4	12.35	6.113	A	0.9794
805.9	12.41	8.027	A	0.9794
801.2	12.48	1.801	A	0.9794
790.8	12.65	44.25	A	0.9794
788.1	12.69	7.665	A	0.9794
787.3	12.7	0.7735	A	0.9794
786.1	12.72	9.833	A	0.9794
774.3	12.91	1.849	A	0.9794
772.3	12.95	0.9339	A	0.9794
765.4	13.07	60.62	A	0.9794
764.6	13.08	6.948	A	0.9794
759.6	13.17	12.32	A	0.9794
756.7	13.22	0.7559	A	0.9794
749.7	13.34	16.92	A	0.9794
748.3	13.36	60.65	A	0.9794
743.7	13.45	47.21	A	0.9794
737.7	13.55	0.6053	A	0.9794
735.8	13.59	3.218	A	0.9794
731.4	13.67	3.472	A	0.9794
726.9	13.76	15.42	A	0.9794
720.1	13.89	1.44	A	0.9794
718.9	13.91	0.3286	A	0.9794
717	13.95	3.592	A	0.9794
715.4	13.98	14.98	A	0.9794
710.8	14.07	4.723	A	0.9794
704.7	14.19	5.975	A	0.9794
703.4	14.22	2.546	A	0.9794
695.9	14.37	6.115	A	0.9794
688.5	14.52	3.974	A	0.9794
684.3	14.61	0.6905	A	0.9794
673.6	14.85	0.3286	A	0.9794
666.6	15	0.3972	A	0.9794
654.4	15.28	1.421	A	0.9794
652.6	15.32	0.9236	A	0.9794
642.8	15.56	13.96	A	0.9794
640.8	15.61	0.8145	A	0.9794
629.3	15.89	3.232	A	0.9794
624.2	16.02	14.98	A	0.9794
619.1	16.15	3.592	A	0.9794
616	16.23	8.609	A	0.9794
613.7	16.29	3.444	A	0.9794
608.6	16.43	9.623	A	0.9794
606.6	16.49	11.09	A	0.9794
604.1	16.55	7.26	A	0.9794
590.4	16.94	2.066	A	0.9794
579.6	17.25	0.8011	A	0.9794
573	17.45	16	A	0.9794
557.8	17.93	0.0399	A	0.9794
552.8	18.09	0.1958	A	0.9794
550.1	18.18	2.169	A	0.9794
544.2	18.38	0.756	A	0.9794
541.1	18.48	0.2869	A	0.9794
535.5	18.67	0.5223	A	0.9794
531.4	18.82	0.8398	A	0.9794
524.3	19.07	4.307	A	0.9794
519.2	19.26	0.5935	A	0.9794
517.6	19.32	2.166	A	0.9794
491.8	20.33	9.784	A	0.9794
486.6	20.55	1.163	A	0.9794
484.6	20.63	1.046	A	0.9794
478.7	20.89	1.2	A	0.9794
468.5	21.34	0.4449	A	0.9794
457	21.88	4.636	A	0.9794
449.3	22.26	0.4933	A	0.9794
439.9	22.73	0.5106	A	0.9794
438.5	22.81	1.311	A	0.9794
434.7	23.01	1.335	A	0.9794
428.6	23.33	5.486	A	0.9794
419.2	23.85	1.281	A	0.9794
414.5	24.13	0.5002	A	0.9794
403.4	24.79	9.007	A	0.9794
401.7	24.9	0.864	A	0.9794
391.5	25.55	0.4947	A	0.9794
367.2	27.23	0.6795	A	0.9794
361.7	27.65	13.36	A	0.9794
346.4	28.87	10.69	A	0.9794
344.2	29.05	22.71	A	0.9794
322.7	30.98	7.589	A	0.9794
320.8	31.17	5.005	A	0.9794
308.7	32.4	0.6846	A	0.9794
296.1	33.77	1.826	A	0.9794
292.7	34.17	0.8831	A	0.9794
275.4	36.31	0.3262	A	0.9794
272.4	36.72	0.9963	A	0.9794
266.3	37.56	0.0384	A	0.9794
258	38.76	5.495	A	0.9794
252.8	39.55	0.3652	A	0.9794
236.1	42.36	0.9761	A	0.9794
211	47.39	0.654	A	0.9794
195.6	51.11	1.196	A	0.9794
187.4	53.36	0.2402	A	0.9794
154.3	64.8	0.3952	A	0.9794
148.9	67.17	0.9404	A	0.9794
138.8	72.05	0.0638	A	0.9794
132.8	75.28	0.0706	A	0.9794
121.9	82.06	0.0267	A	0.9794
116.5	85.86	0.2107	A	0.9794
112.7	88.73	0.1531	A	0.9794
108.9	91.81	0.1759	A	0.9794
79.02	126.6	0.9855	A	0.9794
71.14	140.6	0.2556	A	0.9794
68.7	145.6	0.0335	A	0.9794
56.33	177.5	0.021	A	0.9794
52.53	190.4	0.1443	A	0.9794
41.75	239.5	0.0248	A	0.9794
31.15	321.1	0.0235	A	0.9794
14.9	670.9	0.006	A	0.9794
12.94	772.6	0.018	A	0.9794
7.02	1424	0.0048	A	0.9794
6.143	1628	0.0022	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