NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3132	3.192	30.36	A	0.9597
3104	3.221	64.88	A	0.9597
3103	3.222	96.23	A	0.9597
3102	3.224	82.88	A	0.9597
3098	3.227	38.73	A	0.9597
3098	3.228	76.61	A	0.9597
3097	3.229	16.26	A	0.9597
3095	3.231	1.707	A	0.9597
3089	3.237	9.783	A	0.9597
3084	3.242	1.441	A	0.9597
3084	3.243	0.697	A	0.9597
3082	3.245	0.9608	A	0.9597
3080	3.247	7.024	A	0.9597
3078	3.249	2.345	A	0.9597
3070	3.257	12.86	A	0.9597
3069	3.259	1.713	A	0.9597
3069	3.259	1.414	A	0.9597
3060	3.268	76.28	A	0.9597
3058	3.27	75.24	A	0.9597
3045	3.284	98.34	A	0.9597
3044	3.285	12.58	A	0.9597
3042	3.287	14.36	A	0.9597
3041	3.288	148.8	A	0.9597
3038	3.292	96.78	A	0.9597
1610	6.212	3.164	A	0.9691
1609	6.214	30.26	A	0.9691
1599	6.252	135.1	A	0.9691
1593	6.278	44.75	A	0.9691
1589	6.294	66.59	A	0.9691
1585	6.308	61.18	A	0.9691
1585	6.309	58.39	A	0.9691
1579	6.331	109.4	A	0.9691
1574	6.354	188.4	A	0.9691
1572	6.36	24.09	A	0.9691
1569	6.372	193.2	A	0.9691
1555	6.433	34.56	A	0.9691
1549	6.458	12.74	A	0.9691
1540	6.493	357.3	A	0.9691
1536	6.51	472.3	A	0.9691
1527	6.548	44.87	A	0.9691
1526	6.552	116	A	0.9691
1517	6.591	28.13	A	0.9691
1514	6.607	89.93	A	0.9691
1499	6.67	26.96	A	0.9691
1489	6.714	29.39	A	0.9691
1486	6.729	29.81	A	0.9691
1475	6.78	92.22	A	0.9691
1471	6.796	15.48	A	0.9691
1463	6.834	32.51	A	0.9691
1457	6.864	58.88	A	0.9691
1452	6.886	273.1	A	0.9691
1448	6.905	3.905	A	0.9691
1440	6.943	3.764	A	0.9691
1433	6.98	140.6	A	0.9691
1426	7.013	1298	A	0.9691
1415	7.068	212.1	A	0.9691
1407	7.107	302.9	A	0.9691
1402	7.135	32.43	A	0.9691
1398	7.152	110.4	A	0.9691
1386	7.213	46.89	A	0.9691
1381	7.242	3.246	A	0.9691
1380	7.245	84.11	A	0.9691
1373	7.282	183.9	A	0.9691
1364	7.33	16.83	A	0.9691
1356	7.374	159.8	A	0.9691
1351	7.402	148	A	0.9691
1345	7.434	87.43	A	0.9691
1339	7.466	48.14	A	0.9691
1336	7.483	137.3	A	0.9691
1334	7.498	64.7	A	0.9691
1329	7.522	62.03	A	0.9691
1327	7.534	4.433	A	0.9691
1325	7.548	67.62	A	0.9691
1321	7.572	8.876	A	0.9691
1315	7.604	70.98	A	0.9691
1314	7.608	182	A	0.9691
1312	7.622	45.32	A	0.9691
1305	7.665	31.14	A	0.9691
1297	7.712	235.2	A	0.9691
1288	7.766	6.802	A	0.9691
1283	7.796	535.2	A	0.9691
1278	7.826	182.1	A	0.9691
1266	7.897	177.2	A	0.9691
1255	7.968	91.1	A	0.9691
1250	7.998	130.8	A	0.9691
1248	8.014	319.6	A	0.9691
1242	8.054	109.3	A	0.9691
1236	8.093	138.1	A	0.9691
1231	8.121	84.99	A	0.9691
1229	8.135	104.6	A	0.9691
1223	8.179	0.2987	A	0.9691
1208	8.279	111	A	0.9691
1205	8.296	117.6	A	0.9691
1197	8.352	7.448	A	0.9691
1178	8.492	24.7	A	0.9691
1168	8.561	1.231	A	0.9691
1165	8.581	14.24	A	0.9691
1162	8.609	22.63	A	0.9691
1158	8.632	25.42	A	0.9691
1154	8.668	9.612	A	0.9691
1136	8.8	42.86	A	0.9691
1130	8.85	2.512	A	0.9691
1123	8.908	3.83	A	0.9691
1110	9.009	38.76	A	0.9691
1104	9.056	1.47	A	0.9691
1096	9.124	51.78	A	0.9691
1088	9.189	160.8	A	0.9691
1085	9.213	9.241	A	0.9794
1085	9.219	5.372	A	0.9691
1074	9.312	31.96	A	0.9794
1067	9.371	11.05	A	0.9794
1061	9.426	549.2	A	0.9794
1054	9.486	139.4	A	0.9794
1041	9.607	212.2	A	0.9794
1008	9.924	3702	A	0.9794
996.9	10.03	339.6	A	0.9794
989.5	10.11	3871	A	0.9794
985.1	10.15	284	A	0.9794
957.5	10.44	0.6108	A	0.9794
936.6	10.68	0.0245	A	0.9794
934	10.71	0.0057	A	0.9794
922.8	10.84	649.9	A	0.9794
915.3	10.93	2.753	A	0.9794
912.2	10.96	3.5	A	0.9794
906.1	11.04	0.9937	A	0.9794
902.5	11.08	0.369	A	0.9794
898.4	11.13	2.088	A	0.9794
891.4	11.22	589.8	A	0.9794
881.6	11.34	166.4	A	0.9794
880.3	11.36	1420	A	0.9794
873.6	11.45	1.57	A	0.9794
868.9	11.51	3.114	A	0.9794
861.4	11.61	2752	A	0.9794
843.1	11.86	2.387	A	0.9794
841.5	11.88	32.25	A	0.9794
831.9	12.02	62.06	A	0.9794
831.4	12.03	3.233	A	0.9794
827.8	12.08	5.489	A	0.9794
820.6	12.19	0.1743	A	0.9794
810.3	12.34	140	A	0.9794
803.1	12.45	2.774	A	0.9794
800.7	12.49	5.817	A	0.9794
794.7	12.58	1.31	A	0.9794
785.5	12.73	10.34	A	0.9794
780.8	12.81	5.45	A	0.9794
777.3	12.87	39.06	A	0.9794
775.8	12.89	26.01	A	0.9794
768.8	13.01	97.1	A	0.9794
766.9	13.04	6.735	A	0.9794
763.1	13.1	21.1	A	0.9794
758.2	13.19	69.28	A	0.9794
748.7	13.36	35.08	A	0.9794
745.9	13.41	29.2	A	0.9794
744.5	13.43	65.4	A	0.9794
736.2	13.58	1.25	A	0.9794
729.7	13.7	12.14	A	0.9794
720.9	13.87	51.74	A	0.9794
719.3	13.9	31.66	A	0.9794
717.3	13.94	28.69	A	0.9794
715.8	13.97	13.09	A	0.9794
709	14.11	3.287	A	0.9794
707.6	14.13	55.71	A	0.9794
701.4	14.26	2.023	A	0.9794
699.5	14.3	4.971	A	0.9794
695.5	14.38	16.38	A	0.9794
680	14.71	3.849	A	0.9794
668.8	14.95	36.67	A	0.9794
663.4	15.07	18.05	A	0.9794
662.2	15.1	20.6	A	0.9794
652.3	15.33	4.468	A	0.9794
647.4	15.45	1.291	A	0.9794
641.3	15.59	19.95	A	0.9794
638.7	15.66	317	A	0.9794
632.2	15.82	28.57	A	0.9794
625.8	15.98	1.362	A	0.9794
617.7	16.19	3.213	A	0.9794
615	16.26	75.48	A	0.9794
609.2	16.42	22.45	A	0.9794
608.2	16.44	6.361	A	0.9794
605.5	16.52	6.151	A	0.9794
601.5	16.63	9.878	A	0.9794
592	16.89	2.527	A	0.9794
587.6	17.02	2.003	A	0.9794
580.9	17.21	13.91	A	0.9794
580.1	17.24	11.16	A	0.9794
573	17.45	8.892	A	0.9794
565.8	17.67	0.0328	A	0.9794
563.3	17.75	5.505	A	0.9794
550.8	18.16	9.407	A	0.9794
547.2	18.28	44.85	A	0.9794
546.3	18.3	32.02	A	0.9794
536.1	18.65	1.063	A	0.9794
534.9	18.7	0.7587	A	0.9794
530.3	18.86	0.4836	A	0.9794
523.1	19.12	0.4019	A	0.9794
509.4	19.63	8.602	A	0.9794
495	20.2	0.1489	A	0.9794
494.2	20.24	0.1542	A	0.9794
484.9	20.62	2.972	A	0.9794
477.5	20.94	39.73	A	0.9794
475.7	21.02	0.1419	A	0.9794
472.3	21.17	1.047	A	0.9794
455.1	21.97	3.83	A	0.9794
447.7	22.34	30.88	A	0.9794
446.1	22.42	38.3	A	0.9794
444.4	22.5	30.98	A	0.9794
424.7	23.55	130	A	0.9794
401.2	24.93	0.2782	A	0.9794
390.9	25.58	16.14	A	0.9794
389	25.71	3.745	A	0.9794
387	25.84	3.744	A	0.9794
377.9	26.46	0.4861	A	0.9794
371.7	26.9	8.399	A	0.9794
353.1	28.32	0.667	A	0.9794
342.2	29.22	11.15	A	0.9794
327.3	30.55	17.09	A	0.9794
323	30.96	23	A	0.9794
305.2	32.77	5.554	A	0.9794
303	33	1.582	A	0.9794
296.6	33.71	0.242	A	0.9794
284.5	35.16	6.071	A	0.9794
279.5	35.78	31.52	A	0.9794
277.1	36.08	21.86	A	0.9794
272.4	36.71	3.65	A	0.9794
249.9	40.01	71.46	A	0.9794
248.6	40.23	7.228	A	0.9794
228.5	43.77	3.468	A	0.9794
199.6	50.11	5.179	A	0.9794
193.1	51.8	69.2	A	0.9794
185	54.07	35.6	A	0.9794
179.4	55.73	124.2	A	0.9794
148.5	67.33	0.646	A	0.9794
137.7	72.64	1.149	A	0.9794
126.3	79.17	0.0194	A	0.9794
115.8	86.32	0.0493	A	0.9794
111.9	89.4	0.4172	A	0.9794
106.6	93.83	0.7243	A	0.9794
94.06	106.3	0.0617	A	0.9794
74.41	134.4	0.3123	A	0.9794
69.84	143.2	0.3287	A	0.9794
54.71	182.8	0.0735	A	0.9794
31.29	319.6	0.0428	A	0.9794
26.68	374.8	0.1212	A	0.9794
20.63	484.6	0.0162	A	0.9794
14.15	706.8	0.0283	A	0.9794
8.358	1196	0.0087	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