NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	22.04	A	0.9597
3130	3.195	11.83	A	0.9597
3122	3.203	35.74	A	0.9597
3110	3.216	1.527	A	0.9597
3101	3.224	81.82	A	0.9597
3097	3.229	124.8	A	0.9597
3096	3.23	78.54	A	0.9597
3093	3.233	44.28	A	0.9597
3091	3.236	6.043	A	0.9597
3090	3.236	12.6	A	0.9597
3089	3.237	6.231	A	0.9597
3084	3.243	38.5	A	0.9597
3083	3.243	22.54	A	0.9597
3082	3.245	22.22	A	0.9597
3079	3.248	4.65	A	0.9597
3078	3.249	2.556	A	0.9597
3076	3.251	0.8632	A	0.9597
3066	3.262	0.2663	A	0.9597
3063	3.264	67.46	A	0.9597
3060	3.268	59.09	A	0.9597
3058	3.27	81.76	A	0.9597
3056	3.272	85.13	A	0.9597
3047	3.282	4.021	A	0.9597
3045	3.284	34.73	A	0.9597
3044	3.285	20.96	A	0.9597
3042	3.287	5.106	A	0.9597
3041	3.289	82.46	A	0.9597
3039	3.29	19.89	A	0.9597
1612	6.202	7.815	A	0.9691
1608	6.219	4.574	A	0.9691
1606	6.226	0.1853	A	0.9691
1604	6.236	85.85	A	0.9691
1597	6.262	67.46	A	0.9691
1591	6.286	856.9	A	0.9691
1588	6.298	28.79	A	0.9691
1578	6.336	163.8	A	0.9691
1575	6.347	21.09	A	0.9691
1574	6.353	32.83	A	0.9691
1565	6.39	336.8	A	0.9691
1564	6.395	426.5	A	0.9691
1561	6.407	192.3	A	0.9691
1549	6.457	96.41	A	0.9691
1535	6.513	1127	A	0.9691
1534	6.52	87.1	A	0.9691
1519	6.581	229.7	A	0.9691
1513	6.61	23.19	A	0.9691
1506	6.642	46.83	A	0.9691
1500	6.667	51.96	A	0.9691
1497	6.68	2.958	A	0.9691
1489	6.714	170.1	A	0.9691
1482	6.747	10.08	A	0.9691
1474	6.787	16.85	A	0.9691
1470	6.804	3.658	A	0.9691
1463	6.836	190.2	A	0.9691
1458	6.86	52.59	A	0.9691
1452	6.888	143.3	A	0.9691
1449	6.903	64.44	A	0.9691
1443	6.931	115.2	A	0.9691
1438	6.953	193.2	A	0.9691
1434	6.972	330.2	A	0.9691
1427	7.006	504.2	A	0.9691
1419	7.045	31.44	A	0.9691
1407	7.106	11.12	A	0.9691
1402	7.133	111.3	A	0.9691
1395	7.168	67.99	A	0.9691
1378	7.255	58.68	A	0.9691
1367	7.315	89.62	A	0.9691
1362	7.341	80.57	A	0.9691
1360	7.352	9.204	A	0.9691
1352	7.396	219	A	0.9691
1343	7.448	94.93	A	0.9691
1340	7.463	1.087	A	0.9691
1334	7.494	110.2	A	0.9691
1333	7.504	51.63	A	0.9691
1331	7.512	91.49	A	0.9691
1324	7.554	232.6	A	0.9691
1319	7.582	310.8	A	0.9691
1318	7.59	70.09	A	0.9691
1316	7.601	3.402	A	0.9691
1306	7.654	246.8	A	0.9691
1303	7.674	238.9	A	0.9691
1298	7.706	328	A	0.9691
1295	7.724	37.72	A	0.9691
1293	7.734	698.6	A	0.9691
1283	7.791	2.221	A	0.9691
1275	7.842	219.5	A	0.9691
1271	7.866	243.9	A	0.9691
1267	7.893	771.2	A	0.9691
1248	8.01	13.16	A	0.9691
1245	8.033	1.268	A	0.9691
1241	8.057	7.395	A	0.9691
1238	8.075	671.8	A	0.9691
1236	8.09	204.1	A	0.9691
1229	8.134	317	A	0.9691
1224	8.169	1089	A	0.9691
1209	8.273	269.5	A	0.9691
1206	8.294	878.3	A	0.9691
1191	8.393	797.1	A	0.9691
1189	8.409	57.55	A	0.9691
1184	8.445	41.46	A	0.9691
1172	8.529	56.87	A	0.9691
1169	8.555	13.12	A	0.9691
1167	8.572	22.81	A	0.9691
1160	8.619	16.24	A	0.9691
1160	8.621	87.05	A	0.9691
1155	8.656	130.1	A	0.9691
1128	8.862	0.798	A	0.9691
1126	8.884	16.77	A	0.9691
1120	8.928	20.75	A	0.9691
1111	8.997	15.42	A	0.9691
1106	9.042	55.67	A	0.9691
1101	9.082	8.155	A	0.9691
1089	9.184	0.3398	A	0.9691
1084	9.229	2.539	A	0.9794
1078	9.275	19.62	A	0.9691
1071	9.339	27.89	A	0.9794
1065	9.387	62.19	A	0.9794
1065	9.393	27.11	A	0.9794
1060	9.43	136.3	A	0.9794
1052	9.505	24.77	A	0.9794
1045	9.571	62.38	A	0.9794
1029	9.718	10.03	A	0.9794
999.2	10.01	24	A	0.9794
997.5	10.03	64.67	A	0.9794
994	10.06	52.56	A	0.9794
988.7	10.11	7.512	A	0.9794
942.6	10.61	0.0374	A	0.9794
935.8	10.69	0.0775	A	0.9794
935.3	10.69	0.0309	A	0.9794
929.6	10.76	1.319	A	0.9794
929.4	10.76	1.889	A	0.9794
915.4	10.92	1.626	A	0.9794
913.4	10.95	0.7483	A	0.9794
908.3	11.01	2.243	A	0.9794
906.8	11.03	12.32	A	0.9794
898.5	11.13	1.413	A	0.9794
894.4	11.18	0.7682	A	0.9794
888.8	11.25	86.03	A	0.9794
887.3	11.27	0.1137	A	0.9794
871.4	11.48	49.39	A	0.9794
868.4	11.52	0.0658	A	0.9794
850.3	11.76	4.463	A	0.9794
846	11.82	1.834	A	0.9794
842.2	11.87	2.648	A	0.9794
839.7	11.91	3.6	A	0.9794
835.9	11.96	0.4186	A	0.9794
834.4	11.99	0.3944	A	0.9794
828.6	12.07	0.2285	A	0.9794
823	12.15	11.37	A	0.9794
809.8	12.35	8.454	A	0.9794
807.3	12.39	19.15	A	0.9794
795.3	12.57	11.59	A	0.9794
792.7	12.61	11.79	A	0.9794
785.7	12.73	5.339	A	0.9794
783	12.77	6.712	A	0.9794
777.7	12.86	0.4043	A	0.9794
773.3	12.93	2.901	A	0.9794
767.8	13.02	15.6	A	0.9794
761.3	13.14	0.3948	A	0.9794
757.3	13.2	49.59	A	0.9794
750.2	13.33	42.47	A	0.9794
749.4	13.34	3.965	A	0.9794
747.6	13.38	26.65	A	0.9794
743.9	13.44	52.24	A	0.9794
743	13.46	50.61	A	0.9794
738.6	13.54	2.146	A	0.9794
726.4	13.77	5.722	A	0.9794
725.3	13.79	2.123	A	0.9794
724.2	13.81	13.18	A	0.9794
718.8	13.91	0.4587	A	0.9794
713.5	14.02	20.1	A	0.9794
710	14.08	14.34	A	0.9794
703.8	14.21	2.206	A	0.9794
701.4	14.26	2.839	A	0.9794
699.7	14.29	0.5412	A	0.9794
695.7	14.37	7.959	A	0.9794
683.2	14.64	2.036	A	0.9794
680.3	14.7	18.91	A	0.9794
669.8	14.93	6.545	A	0.9794
667.5	14.98	0.7475	A	0.9794
660.2	15.15	4.319	A	0.9794
655.2	15.26	4.24	A	0.9794
653.2	15.31	1.926	A	0.9794
648.2	15.43	3.413	A	0.9794
631.4	15.84	21.48	A	0.9794
623.4	16.04	9.519	A	0.9794
619.2	16.15	5.238	A	0.9794
617.8	16.19	1.383	A	0.9794
611.8	16.34	7.002	A	0.9794
607.7	16.46	2.934	A	0.9794
606.7	16.48	15.38	A	0.9794
598.7	16.7	4.889	A	0.9794
591.8	16.9	4.543	A	0.9794
582.4	17.17	2.409	A	0.9794
574.8	17.4	1.122	A	0.9794
560.6	17.84	4.224	A	0.9794
558.7	17.9	1.824	A	0.9794
557	17.95	0.2653	A	0.9794
546.7	18.29	14.21	A	0.9794
542.1	18.45	2.829	A	0.9794
538.2	18.58	0.0611	A	0.9794
534.1	18.72	0.2976	A	0.9794
521.5	19.17	17.06	A	0.9794
520.8	19.2	0.6661	A	0.9794
517	19.34	1.569	A	0.9794
505	19.8	1.659	A	0.9794
481	20.79	3.797	A	0.9794
478.7	20.89	11.54	A	0.9794
475.7	21.02	2.533	A	0.9794
472.2	21.18	0.4339	A	0.9794
456.2	21.92	1.42	A	0.9794
449.1	22.26	5.919	A	0.9794
446.5	22.39	17.59	A	0.9794
440.7	22.69	0.0866	A	0.9794
433.7	23.06	0.1509	A	0.9794
432.9	23.1	1.39	A	0.9794
423.6	23.61	0.2341	A	0.9794
412.7	24.23	0.6156	A	0.9794
402.1	24.87	9.925	A	0.9794
399.2	25.05	0.9147	A	0.9794
385.4	25.95	0.7524	A	0.9794
374.9	26.67	0.2612	A	0.9794
370.8	26.97	0.0428	A	0.9794
351.6	28.44	5.616	A	0.9794
324.4	30.83	0.7946	A	0.9794
318.3	31.42	4.408	A	0.9794
314.8	31.76	7.398	A	0.9794
298.1	33.55	6.588	A	0.9794
291.4	34.32	5.132	A	0.9794
287	34.84	12.7	A	0.9794
280.2	35.68	0.1724	A	0.9794
275.3	36.32	6.852	A	0.9794
272.2	36.74	2.558	A	0.9794
242.4	41.25	9.955	A	0.9794
239.4	41.77	1.272	A	0.9794
225.1	44.43	5.109	A	0.9794
206.1	48.52	0.1662	A	0.9794
185.2	54	0.1337	A	0.9794
167.9	59.57	1.924	A	0.9794
158.1	63.26	0.0408	A	0.9794
153.5	65.17	0.2444	A	0.9794
148.7	67.26	0.3496	A	0.9794
136.2	73.45	0.1544	A	0.9794
132.5	75.46	2.755	A	0.9794
128.8	77.64	0.7037	A	0.9794
121.2	82.49	0.3045	A	0.9794
88.43	113.1	0.217	A	0.9794
83.06	120.4	0.318	A	0.9794
71.7	139.5	0.0274	A	0.9794
70	142.9	0.1419	A	0.9794
59.18	169	0.0678	A	0.9794
54.88	182.2	0.0951	A	0.9794
47.8	209.2	0.2223	A	0.9794
39.23	254.9	0.0735	A	0.9794
28.69	348.5	0.009	A	0.9794
15.28	654.6	0.0036	A	0.9794
9.298	1076	0.0052	A	0.9794
8.007	1249	0.0102	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