NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3160	3.165	3.121	A	0.9597
3157	3.168	5.28	A	0.9597
3137	3.187	27.12	A	0.9597
3137	3.188	25.47	A	0.9597
3130	3.195	5.229	A	0.9597
3129	3.196	6.35	A	0.9597
3127	3.198	10.62	A	0.9597
3126	3.198	13.2	A	0.9597
3115	3.21	5.654	A	0.9597
3115	3.21	1.404	A	0.9597
3113	3.212	6.987	A	0.9597
3113	3.213	5.715	A	0.9597
3109	3.216	1.956	A	0.9597
3108	3.218	7.2	A	0.9597
3107	3.218	2.976	A	0.9597
3106	3.219	0.9496	A	0.9597
3104	3.221	7.617	A	0.9597
3101	3.224	4.241	A	0.9597
3095	3.231	5.168	A	0.9597
3095	3.231	2.518	A	0.9597
3094	3.232	4.545	A	0.9597
3091	3.235	1.071	A	0.9597
3090	3.237	2.037	A	0.9597
3084	3.242	0.1204	A	0.9597
3084	3.243	0.654	A	0.9597
3084	3.243	0.0425	A	0.9597
1604	6.235	30.39	A	0.9691
1603	6.239	237.8	A	0.9691
1600	6.249	3.327	A	0.9691
1598	6.259	116.2	A	0.9691
1582	6.32	389.5	A	0.9691
1577	6.341	51.46	A	0.9691
1576	6.347	177.4	A	0.9691
1573	6.359	7.203	A	0.9691
1567	6.38	12.18	A	0.9691
1562	6.404	54.7	A	0.9691
1557	6.422	136.7	A	0.9691
1554	6.434	964.7	A	0.9691
1545	6.471	2.111	A	0.9691
1538	6.501	351.5	A	0.9691
1533	6.525	8.707	A	0.9691
1528	6.542	5.447	A	0.9691
1522	6.571	140.3	A	0.9691
1516	6.595	233	A	0.9691
1509	6.627	167.6	A	0.9691
1507	6.635	129.2	A	0.9691
1502	6.66	24.94	A	0.9691
1487	6.726	42.74	A	0.9691
1481	6.75	58.2	A	0.9691
1477	6.771	20.06	A	0.9691
1472	6.792	126.9	A	0.9691
1467	6.814	179	A	0.9691
1465	6.826	10.44	A	0.9691
1461	6.845	19.47	A	0.9691
1455	6.872	12.51	A	0.9691
1447	6.91	87.74	A	0.9691
1441	6.939	21.37	A	0.9691
1436	6.966	0.2275	A	0.9691
1430	6.995	46.17	A	0.9691
1417	7.058	3.564	A	0.9691
1410	7.09	21.81	A	0.9691
1391	7.187	409.4	A	0.9691
1390	7.192	46.74	A	0.9691
1386	7.215	113.3	A	0.9691
1382	7.236	7.054	A	0.9691
1375	7.274	18.2	A	0.9691
1374	7.278	27.4	A	0.9691
1363	7.336	78.13	A	0.9691
1361	7.345	64.15	A	0.9691
1358	7.364	100.8	A	0.9691
1352	7.398	110.6	A	0.9691
1348	7.421	87.21	A	0.9691
1345	7.435	229.3	A	0.9691
1340	7.46	146.2	A	0.9691
1337	7.481	58.65	A	0.9691
1333	7.504	21.97	A	0.9691
1330	7.516	376	A	0.9691
1326	7.541	40.63	A	0.9691
1320	7.575	232.5	A	0.9691
1310	7.633	71.55	A	0.9691
1304	7.669	451.3	A	0.9691
1301	7.685	75.19	A	0.9691
1290	7.75	36.67	A	0.9691
1287	7.768	102.4	A	0.9691
1280	7.813	11.19	A	0.9691
1272	7.861	181.3	A	0.9691
1264	7.909	255.9	A	0.9691
1256	7.961	102.8	A	0.9691
1254	7.977	16.84	A	0.9691
1251	7.993	4.56	A	0.9691
1250	8.002	83.62	A	0.9691
1248	8.013	46.02	A	0.9691
1244	8.035	344.1	A	0.9691
1223	8.174	58.27	A	0.9691
1221	8.188	592.3	A	0.9691
1208	8.276	296	A	0.9691
1195	8.369	97.81	A	0.9691
1193	8.385	20.91	A	0.9691
1183	8.456	13.4	A	0.9691
1180	8.476	21.57	A	0.9691
1176	8.501	63.35	A	0.9691
1173	8.527	5.651	A	0.9691
1162	8.604	0.0314	A	0.9691
1157	8.647	13.12	A	0.9691
1143	8.751	18.54	A	0.9691
1131	8.845	40.33	A	0.9691
1124	8.897	1.518	A	0.9691
1114	8.979	14.81	A	0.9691
1109	9.014	10.86	A	0.9691
1100	9.095	1.553	A	0.9691
1087	9.199	0.8822	A	0.9691
1079	9.269	0.5071	A	0.9691
1074	9.308	12.69	A	0.9794
1066	9.377	2.592	A	0.9794
1058	9.453	0.7515	A	0.9794
1056	9.47	10.03	A	0.9794
1045	9.572	156	A	0.9794
1038	9.632	35.74	A	0.9794
1025	9.758	128.8	A	0.9794
995.7	10.04	7.926	A	0.9794
993.4	10.07	14.17	A	0.9794
992.3	10.08	0.0855	A	0.9794
992.1	10.08	0.0381	A	0.9794
989.7	10.1	0.0702	A	0.9794
987	10.13	0.5178	A	0.9794
974.6	10.26	0.0108	A	0.9794
970.3	10.31	0.0008	A	0.9794
956.5	10.45	0.0067	A	0.9794
952.1	10.5	0.1956	A	0.9794
946.3	10.57	0.3392	A	0.9794
941.1	10.63	6.913	A	0.9794
936.1	10.68	0.1691	A	0.9794
934.4	10.7	0.2125	A	0.9794
926.9	10.79	0.0726	A	0.9794
907.2	11.02	20.51	A	0.9794
899.8	11.11	0.56	A	0.9794
897.9	11.14	0.1266	A	0.9794
897.6	11.14	40.99	A	0.9794
870.3	11.49	19.88	A	0.9794
861	11.61	9.743	A	0.9794
857.3	11.66	1.574	A	0.9794
855.3	11.69	0.1432	A	0.9794
853.3	11.72	0.1113	A	0.9794
835.1	11.98	76.23	A	0.9794
833.4	12	4.764	A	0.9794
827.1	12.09	40.43	A	0.9794
815.9	12.26	26.97	A	0.9794
812.4	12.31	10.79	A	0.9794
805.8	12.41	0.8132	A	0.9794
801.4	12.48	29.64	A	0.9794
796.9	12.55	11.95	A	0.9794
792.2	12.62	24.72	A	0.9794
789.8	12.66	90.84	A	0.9794
777.5	12.86	10.32	A	0.9794
764.4	13.08	6.201	A	0.9794
763.2	13.1	4.497	A	0.9794
761.6	13.13	69.51	A	0.9794
756.4	13.22	104.4	A	0.9794
742.2	13.47	1.461	A	0.9794
741.1	13.49	105.3	A	0.9794
738.8	13.53	9.425	A	0.9794
734.2	13.62	0.0122	A	0.9794
723.4	13.82	40.63	A	0.9794
720	13.89	1.413	A	0.9794
714.6	13.99	1.559	A	0.9794
708.6	14.11	1.764	A	0.9794
706.9	14.15	35.05	A	0.9794
703.7	14.21	0.2388	A	0.9794
700.3	14.28	5.848	A	0.9794
684.7	14.6	1.468	A	0.9794
683.5	14.63	37.59	A	0.9794
674.8	14.82	1.606	A	0.9794
671.6	14.89	2.285	A	0.9794
665	15.04	17.45	A	0.9794
664.7	15.04	1.103	A	0.9794
661.4	15.12	0.4372	A	0.9794
658.9	15.18	7.391	A	0.9794
636.5	15.71	1.008	A	0.9794
628.9	15.9	38.86	A	0.9794
625.6	15.99	0.6609	A	0.9794
622.8	16.06	2.154	A	0.9794
615.5	16.25	5.151	A	0.9794
611.8	16.35	0.5028	A	0.9794
608.1	16.44	8.159	A	0.9794
606.5	16.49	1.915	A	0.9794
603.8	16.56	0.838	A	0.9794
595	16.81	2.272	A	0.9794
587.5	17.02	0.357	A	0.9794
580.3	17.23	2.113	A	0.9794
575.8	17.37	0.4905	A	0.9794
563.8	17.74	6.691	A	0.9794
563	17.76	7.3	A	0.9794
555.2	18.01	0.1323	A	0.9794
552.9	18.09	4.907	A	0.9794
533.7	18.74	1.475	A	0.9794
531.3	18.82	1.903	A	0.9794
525.2	19.04	3.898	A	0.9794
517.9	19.31	0.0344	A	0.9794
507.8	19.69	16.94	A	0.9794
501.7	19.93	9.431	A	0.9794
496.3	20.15	0.0808	A	0.9794
484.3	20.65	8.433	A	0.9794
479.2	20.87	1.668	A	0.9794
474.1	21.09	0.1217	A	0.9794
465.2	21.5	1.287	A	0.9794
463.7	21.57	0.1462	A	0.9794
456.1	21.93	23.46	A	0.9794
446.9	22.38	0.2225	A	0.9794
444	22.52	11.32	A	0.9794
437.9	22.83	1.277	A	0.9794
434	23.04	7.205	A	0.9794
430.7	23.22	0.689	A	0.9794
416.6	24	1.11	A	0.9794
409.9	24.4	9.823	A	0.9794
397.4	25.16	2.41	A	0.9794
378.4	26.43	0.1523	A	0.9794
373.2	26.79	0.2116	A	0.9794
334	29.94	0.2127	A	0.9794
326.9	30.59	0.0302	A	0.9794
319.6	31.29	0.7579	A	0.9794
315	31.75	0.8144	A	0.9794
312.1	32.04	9.823	A	0.9794
307.5	32.52	0.0407	A	0.9794
295.2	33.87	0.0912	A	0.9794
293.2	34.1	0.4371	A	0.9794
288.7	34.64	9.404	A	0.9794
285.5	35.02	0.1044	A	0.9794
282.6	35.39	0.4705	A	0.9794
267	37.45	0.1171	A	0.9794
244	40.99	0.427	A	0.9794
237.6	42.09	4.346	A	0.9794
204.9	48.81	0.3058	A	0.9794
197.8	50.56	3.737	A	0.9794
174.7	57.25	2.238	A	0.9794
167.4	59.75	16.09	A	0.9794
153.3	65.24	2.881	A	0.9794
148.5	67.34	0.614	A	0.9794
143	69.94	0.4598	A	0.9794
131.3	76.16	2.335	A	0.9794
120	83.34	0.8669	A	0.9794
114.5	87.31	1.141	A	0.9794
85.93	116.4	0.0557	A	0.9794
81.18	123.2	0.2391	A	0.9794
68.85	145.2	0.7126	A	0.9794
66.83	149.6	0.8432	A	0.9794
63.91	156.5	0.0573	A	0.9794
51.67	193.6	0.8412	A	0.9794
29.57	338.2	0.1397	A	0.9794
26.85	372.5	0.3876	A	0.9794
19.02	525.7	0.0363	A	0.9794
9.078	1102	0.0873	A	0.9794
5.035	1986	0.0166	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