NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.171	27.08	A	0.9597
3145	3.18	12.6	A	0.9597
3143	3.182	17.04	A	0.9597
3127	3.197	29.83	A	0.9597
3122	3.203	62.26	A	0.9597
3119	3.206	11.01	A	0.9597
3119	3.206	170.3	A	0.9597
3118	3.207	24.85	A	0.9597
3111	3.214	0.6075	A	0.9597
3111	3.214	5.778	A	0.9597
3106	3.22	6.162	A	0.9597
3103	3.223	0.8315	A	0.9597
3101	3.224	6.668	A	0.9597
3101	3.225	0.1119	A	0.9597
3100	3.226	6.014	A	0.9597
3099	3.227	22.04	A	0.9597
3097	3.229	14.59	A	0.9597
3097	3.229	6.437	A	0.9597
3095	3.231	10.98	A	0.9597
3084	3.243	28.4	A	0.9597
3083	3.244	54.13	A	0.9597
3082	3.245	23.02	A	0.9597
3080	3.247	4.959	A	0.9597
3077	3.25	0.9682	A	0.9597
3077	3.25	26.78	A	0.9597
3075	3.252	12.99	A	0.9597
3071	3.256	0.1384	A	0.9597
3070	3.257	0.3488	A	0.9597
1613	6.201	1.675	A	0.9691
1611	6.206	49.63	A	0.9691
1603	6.238	109.5	A	0.9691
1600	6.25	35.61	A	0.9691
1596	6.267	175.5	A	0.9691
1588	6.297	102.5	A	0.9691
1587	6.302	54.42	A	0.9691
1582	6.323	103.7	A	0.9691
1579	6.333	1201	A	0.9691
1577	6.342	276.6	A	0.9691
1576	6.346	1108	A	0.9691
1575	6.35	1053	A	0.9691
1570	6.37	809.5	A	0.9691
1560	6.41	280.9	A	0.9691
1554	6.433	43.66	A	0.9691
1548	6.462	166.2	A	0.9691
1532	6.526	23	A	0.9691
1527	6.549	29.49	A	0.9691
1511	6.618	497.1	A	0.9691
1503	6.654	334.6	A	0.9691
1497	6.681	75.04	A	0.9691
1496	6.684	0.7141	A	0.9691
1490	6.71	6.896	A	0.9691
1487	6.727	13.07	A	0.9691
1481	6.752	2.485	A	0.9691
1475	6.78	41.15	A	0.9691
1474	6.786	6.699	A	0.9691
1470	6.803	7.73	A	0.9691
1467	6.817	271	A	0.9691
1449	6.899	42.44	A	0.9691
1447	6.912	42.62	A	0.9691
1438	6.955	1.472	A	0.9691
1429	6.999	3.518	A	0.9691
1421	7.037	5.447	A	0.9691
1413	7.077	0.8769	A	0.9691
1405	7.118	1.498	A	0.9691
1399	7.15	124.7	A	0.9691
1386	7.217	24.33	A	0.9691
1377	7.264	21.34	A	0.9691
1366	7.319	67.98	A	0.9691
1363	7.337	71.37	A	0.9691
1356	7.376	99.13	A	0.9691
1351	7.4	50.75	A	0.9691
1349	7.415	17.98	A	0.9691
1345	7.432	119.5	A	0.9691
1342	7.453	6.154	A	0.9691
1337	7.479	53.49	A	0.9691
1336	7.484	235.9	A	0.9691
1329	7.527	16.67	A	0.9691
1325	7.55	257.9	A	0.9691
1323	7.557	135.5	A	0.9691
1318	7.586	199.4	A	0.9691
1314	7.608	7.218	A	0.9691
1307	7.65	161.5	A	0.9691
1299	7.697	26.17	A	0.9691
1295	7.721	262.3	A	0.9691
1283	7.792	135.3	A	0.9691
1281	7.806	697.5	A	0.9691
1275	7.844	88.62	A	0.9691
1272	7.864	230.1	A	0.9691
1263	7.915	47.95	A	0.9691
1258	7.952	80.74	A	0.9691
1253	7.978	98.86	A	0.9691
1250	8	1851	A	0.9691
1245	8.034	19.77	A	0.9691
1243	8.044	10.14	A	0.9691
1239	8.074	104.2	A	0.9691
1235	8.098	1501	A	0.9691
1221	8.189	8.953	A	0.9691
1208	8.276	295	A	0.9691
1199	8.337	28.78	A	0.9691
1198	8.347	52.38	A	0.9691
1193	8.385	40.6	A	0.9691
1182	8.462	42.87	A	0.9691
1176	8.504	68.37	A	0.9691
1174	8.517	15.5	A	0.9691
1168	8.56	58.38	A	0.9691
1148	8.71	54.81	A	0.9691
1146	8.726	76.8	A	0.9691
1123	8.902	31.28	A	0.9691
1119	8.94	5.091	A	0.9691
1115	8.97	270.3	A	0.9691
1110	9.008	1.573	A	0.9691
1108	9.028	1.253	A	0.9691
1105	9.053	201.2	A	0.9691
1092	9.158	0.8199	A	0.9691
1083	9.232	27.66	A	0.9691
1082	9.24	2.393	A	0.9794
1081	9.25	102.3	A	0.9691
1074	9.307	5.222	A	0.9794
1070	9.344	7.891	A	0.9794
1066	9.38	0.4435	A	0.9794
1042	9.596	4.205	A	0.9794
1028	9.725	4.673	A	0.9794
1003	9.973	4.848	A	0.9794
1002	9.984	42.52	A	0.9794
994	10.06	9.388	A	0.9794
990.4	10.1	1.84	A	0.9794
973.5	10.27	0.021	A	0.9794
972.9	10.28	0.0462	A	0.9794
963.8	10.38	0.062	A	0.9794
958	10.44	0.1659	A	0.9794
956.4	10.46	0.113	A	0.9794
954.5	10.48	0.1722	A	0.9794
953.6	10.49	0.0818	A	0.9794
946.1	10.57	3.434	A	0.9794
928.1	10.78	0.0212	A	0.9794
926.6	10.79	0.0847	A	0.9794
926	10.8	0.7181	A	0.9794
894.1	11.18	0.2844	A	0.9794
891.7	11.22	0.246	A	0.9794
890	11.24	11.61	A	0.9794
887.3	11.27	0.7835	A	0.9794
884.9	11.3	0.0924	A	0.9794
877.2	11.4	0.063	A	0.9794
864.3	11.57	56.69	A	0.9794
858.2	11.65	15.43	A	0.9794
856	11.68	0.0857	A	0.9794
853.9	11.71	1.615	A	0.9794
845.1	11.83	28.46	A	0.9794
844.2	11.85	7.906	A	0.9794
839.8	11.91	28.43	A	0.9794
821.6	12.17	8.854	A	0.9794
815.7	12.26	0.6054	A	0.9794
809	12.36	6.93	A	0.9794
802.7	12.46	15.3	A	0.9794
801.5	12.48	6.028	A	0.9794
795.8	12.57	3.178	A	0.9794
795.7	12.57	11.25	A	0.9794
793.1	12.61	23.24	A	0.9794
785.4	12.73	56.19	A	0.9794
785.1	12.74	12.39	A	0.9794
773.6	12.93	98.04	A	0.9794
757	13.21	44.78	A	0.9794
755.2	13.24	80.92	A	0.9794
751.9	13.3	72.44	A	0.9794
749.6	13.34	0.4102	A	0.9794
745.6	13.41	0.585	A	0.9794
744.4	13.43	17.45	A	0.9794
737.3	13.56	0.3874	A	0.9794
729.6	13.71	6.256	A	0.9794
728.3	13.73	0.8747	A	0.9794
717.4	13.94	3.166	A	0.9794
715.9	13.97	3.637	A	0.9794
712.6	14.03	0.3776	A	0.9794
705.7	14.17	1.142	A	0.9794
701.8	14.25	2.435	A	0.9794
695	14.39	8.364	A	0.9794
694.4	14.4	4.602	A	0.9794
686	14.58	2.735	A	0.9794
674.4	14.83	2.753	A	0.9794
671.3	14.9	76.15	A	0.9794
664.2	15.06	0.0361	A	0.9794
658.5	15.19	27.2	A	0.9794
641.8	15.58	0.1987	A	0.9794
640.7	15.61	14.53	A	0.9794
627.1	15.95	66.98	A	0.9794
624.5	16.01	0.7626	A	0.9794
618	16.18	14.23	A	0.9794
617.3	16.2	12.49	A	0.9794
614.8	16.27	6.724	A	0.9794
606.1	16.5	1.069	A	0.9794
602.5	16.6	4.515	A	0.9794
599.6	16.68	5.631	A	0.9794
593.1	16.86	1.538	A	0.9794
585.8	17.07	0.5101	A	0.9794
579.9	17.24	0.651	A	0.9794
559.7	17.87	14.52	A	0.9794
546.7	18.29	8.285	A	0.9794
544	18.38	0.193	A	0.9794
543.6	18.39	3.034	A	0.9794
539.8	18.52	1.97	A	0.9794
535.9	18.66	0.5483	A	0.9794
533.7	18.74	0.0627	A	0.9794
525.6	19.03	1.165	A	0.9794
504.7	19.81	0.0923	A	0.9794
503.1	19.88	0.7339	A	0.9794
498	20.08	1.046	A	0.9794
493.4	20.27	0.6344	A	0.9794
478	20.92	0.1417	A	0.9794
475.3	21.04	0.8441	A	0.9794
472	21.19	1.305	A	0.9794
459.9	21.74	7.516	A	0.9794
451.7	22.14	4.613	A	0.9794
448.4	22.3	0.1133	A	0.9794
434.4	23.02	1.627	A	0.9794
430.9	23.21	0.3673	A	0.9794
427	23.42	2.242	A	0.9794
416.4	24.02	0.2195	A	0.9794
414.1	24.15	0.2595	A	0.9794
401.5	24.9	1.71	A	0.9794
398.8	25.07	2.476	A	0.9794
388.3	25.75	0.5826	A	0.9794
368.7	27.12	0.5225	A	0.9794
349.7	28.6	0.6388	A	0.9794
343.3	29.13	4.699	A	0.9794
340.5	29.37	0.5328	A	0.9794
329.1	30.39	0.0668	A	0.9794
326.7	30.61	6.59	A	0.9794
312.9	31.96	0.985	A	0.9794
307.4	32.53	59.97	A	0.9794
295.3	33.86	2.365	A	0.9794
287.1	34.83	8.183	A	0.9794
277.6	36.03	0.195	A	0.9794
265.9	37.61	1.571	A	0.9794
265.2	37.71	0.6902	A	0.9794
254.4	39.3	1.429	A	0.9794
227.8	43.9	0.9521	A	0.9794
204.3	48.95	0.1079	A	0.9794
196.7	50.84	0.4139	A	0.9794
178.2	56.12	0.0356	A	0.9794
169.3	59.06	0.2203	A	0.9794
144.5	69.21	0.8036	A	0.9794
139.2	71.86	0.3557	A	0.9794
133	75.18	0.5475	A	0.9794
123.1	81.26	0.0284	A	0.9794
118.6	84.29	0.1047	A	0.9794
117.2	85.35	0.2304	A	0.9794
110.7	90.31	1.015	A	0.9794
110	90.88	1.061	A	0.9794
76.62	130.5	1.781	A	0.9794
69.69	143.5	0.0167	A	0.9794
67.1	149	0.2321	A	0.9794
54.24	184.4	0.2922	A	0.9794
48.9	204.5	0.1055	A	0.9794
29.12	343.5	0.105	A	0.9794
16.61	602.2	0.0597	A	0.9794
13.25	754.6	0.0057	A	0.9794
8.284	1207	0.02	A	0.9794
7.016	1425	0.003	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