NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.19	7.297	A	0.9595
3126	3.199	35.19	A	0.9595
3115	3.21	1.07	A	0.9595
3104	3.221	140.9	A	0.9595
3102	3.224	121.9	A	0.9595
3101	3.225	61.53	A	0.9595
3100	3.226	174.1	A	0.9595
3096	3.23	2.293	A	0.9595
3094	3.232	13.52	A	0.9595
3092	3.235	12.37	A	0.9595
3088	3.239	9.989	A	0.9595
3085	3.242	16.77	A	0.9595
3082	3.245	0.5601	A	0.9595
3080	3.247	11.79	A	0.9595
3079	3.248	9.888	A	0.9595
3078	3.249	1.248	A	0.9595
3066	3.262	0.6516	A	0.9595
3065	3.263	62.84	A	0.9595
3061	3.267	59.57	A	0.9595
3057	3.272	108.6	A	0.9595
3046	3.283	13.32	A	0.9595
3044	3.286	9.131	A	0.9595
3043	3.286	70.09	A	0.9595
3039	3.291	52.08	A	0.9595
3038	3.292	25.29	A	0.9595
3033	3.297	121.6	A	0.9595
1586	6.304	5.855	A	0.9523
1580	6.331	20.98	A	0.9523
1577	6.343	2.118	A	0.9523
1570	6.371	1.169	A	0.9523
1565	6.388	218.3	A	0.9523
1558	6.419	393.9	A	0.9523
1556	6.425	7.129	A	0.9523
1547	6.465	7.29	A	0.9523
1546	6.467	115	A	0.9523
1544	6.479	32.73	A	0.9523
1536	6.51	913	A	0.9523
1533	6.525	630.9	A	0.9523
1526	6.552	333.4	A	0.9523
1517	6.59	330.9	A	0.9523
1509	6.629	163.4	A	0.9523
1501	6.662	294.8	A	0.9523
1497	6.681	67.43	A	0.9523
1482	6.749	125.5	A	0.9523
1480	6.756	63.19	A	0.9523
1475	6.779	38.25	A	0.9523
1468	6.814	71.72	A	0.9523
1462	6.841	8.981	A	0.9523
1455	6.873	140.2	A	0.9523
1449	6.9	429	A	0.9523
1446	6.914	52.36	A	0.9523
1438	6.955	3.377	A	0.9523
1437	6.96	35.38	A	0.9523
1429	6.996	73.27	A	0.9523
1417	7.056	653.1	A	0.9523
1407	7.106	503.5	A	0.9523
1403	7.128	386.4	A	0.9523
1394	7.175	69.2	A	0.9523
1378	7.259	26.6	A	0.9523
1369	7.303	1.352	A	0.9523
1361	7.35	74.94	A	0.9523
1352	7.394	179.7	A	0.9523
1345	7.433	99.4	A	0.9523
1332	7.507	41.63	A	0.9523
1329	7.524	20.39	A	0.9523
1324	7.552	123.4	A	0.9523
1320	7.574	13.62	A	0.9523
1317	7.591	698.4	A	0.9523
1314	7.612	104.2	A	0.9523
1310	7.633	1.299	A	0.9523
1305	7.663	18.94	A	0.9523
1303	7.673	50.31	A	0.9523
1298	7.704	18.23	A	0.9523
1293	7.735	645.2	A	0.9523
1290	7.751	456.3	A	0.9523
1286	7.776	77.83	A	0.9523
1282	7.801	291.3	A	0.9523
1273	7.857	143.9	A	0.9523
1263	7.916	77.62	A	0.9523
1254	7.972	4.254	A	0.9523
1246	8.027	238.7	A	0.9523
1239	8.071	57.18	A	0.9523
1239	8.073	220	A	0.9523
1231	8.121	188.7	A	0.9523
1224	8.172	178.6	A	0.9523
1222	8.181	250.4	A	0.9523
1215	8.233	1305	A	0.9523
1209	8.269	333.9	A	0.9523
1203	8.315	16.78	A	0.9523
1190	8.404	41.76	A	0.9523
1180	8.474	280.3	A	0.9523
1177	8.497	65.58	A	0.9523
1173	8.525	66.2	A	0.9523
1172	8.535	54.1	A	0.9523
1159	8.629	456.6	A	0.9523
1142	8.757	1862	A	0.9523
1128	8.868	1352	A	0.9523
1124	8.898	2098	A	0.9523
1116	8.963	34.66	A	0.9523
1103	9.067	1186	A	0.9523
1098	9.11	20.89	A	0.9523
1097	9.119	41.09	A	0.9523
1095	9.131	191.8	A	0.9523
1077	9.287	474.3	A	0.9523
1067	9.371	3.195	A	0.9523
1062	9.417	44.95	A	0.9563
1057	9.457	61.01	A	0.9563
1047	9.548	80.24	A	0.9563
1046	9.556	161.5	A	0.9563
1032	9.69	132.7	A	0.9563
1017	9.834	190.2	A	0.9563
1006	9.938	8.341	A	0.9563
994.4	10.06	463.3	A	0.9563
988.2	10.12	26.5	A	0.9563
985.5	10.15	85.44	A	0.9563
968.8	10.32	0.0377	A	0.9563
961	10.41	0.0494	A	0.9563
957.4	10.44	0.0104	A	0.9563
943	10.6	0.7458	A	0.9563
941	10.63	1.196	A	0.9563
933.1	10.72	1.126	A	0.9563
929.9	10.75	2.529	A	0.9563
921.1	10.86	0.5442	A	0.9563
917.6	10.9	326.7	A	0.9563
915.9	10.92	6.25	A	0.9563
906.6	11.03	0.4257	A	0.9563
890.3	11.23	39.88	A	0.9563
869	11.51	32.08	A	0.9563
868.5	11.51	8.915	A	0.9563
858.4	11.65	26.33	A	0.9563
854.2	11.71	0.504	A	0.9563
848.4	11.79	53.06	A	0.9563
846.6	11.81	7.261	A	0.9563
844.6	11.84	2.706	A	0.9563
842.6	11.87	1.251	A	0.9563
833.6	12	4.813	A	0.9563
824.6	12.13	18.39	A	0.9563
816.4	12.25	2.69	A	0.9563
811.2	12.33	5.8	A	0.9563
805.6	12.41	24.67	A	0.9563
800.9	12.49	0.4447	A	0.9563
790.1	12.66	2.542	A	0.9563
784.1	12.75	1.588	A	0.9563
779	12.84	3.01	A	0.9563
772.1	12.95	44.94	A	0.9563
769.5	12.99	21.64	A	0.9563
763.2	13.1	1.577	A	0.9563
755.8	13.23	40.27	A	0.9563
752.7	13.29	0.7116	A	0.9563
747.2	13.38	99.88	A	0.9563
743.8	13.45	8.173	A	0.9563
738.9	13.53	79.81	A	0.9563
728.8	13.72	7.812	A	0.9563
726.1	13.77	17.78	A	0.9563
724.8	13.8	1.351	A	0.9563
722.7	13.84	8.591	A	0.9563
719.5	13.9	29.44	A	0.9563
711.1	14.06	23.96	A	0.9563
708.1	14.12	0.3872	A	0.9563
703.3	14.22	9.038	A	0.9563
700.4	14.28	2.759	A	0.9563
682.5	14.65	13.19	A	0.9563
667.7	14.98	3.414	A	0.9563
666.3	15.01	1.074	A	0.9563
657.6	15.21	9.761	A	0.9563
649.7	15.39	1.676	A	0.9563
647.6	15.44	2.799	A	0.9563
637.3	15.69	2.68	A	0.9563
626.3	15.97	6.628	A	0.9563
624.7	16.01	14.79	A	0.9563
622.4	16.07	0.2179	A	0.9563
618.7	16.16	29.06	A	0.9563
611.9	16.34	2.66	A	0.9563
598.8	16.7	2.364	A	0.9563
590.8	16.93	7.339	A	0.9563
587.3	17.03	0.6963	A	0.9563
573.9	17.43	0.9854	A	0.9563
565.4	17.69	0.4788	A	0.9563
559.7	17.87	5.51	A	0.9563
556	17.99	0.0912	A	0.9563
546.4	18.3	2.162	A	0.9563
542.8	18.42	1.451	A	0.9563
530.6	18.85	1.186	A	0.9563
521.3	19.18	0.3386	A	0.9563
517.1	19.34	0.3778	A	0.9563
511.3	19.56	10.62	A	0.9563
504	19.84	1.406	A	0.9563
495.6	20.18	0.2	A	0.9563
480.1	20.83	0.6748	A	0.9563
472.7	21.16	9.693	A	0.9563
464.1	21.55	1.238	A	0.9563
445.3	22.46	19.71	A	0.9563
443.6	22.54	42.99	A	0.9563
435.7	22.95	3.011	A	0.9563
433.7	23.06	2.263	A	0.9563
429.8	23.27	3.809	A	0.9563
418.9	23.87	63.91	A	0.9563
406.6	24.59	5.368	A	0.9563
401	24.94	9.102	A	0.9563
398.5	25.09	30.65	A	0.9563
380.9	26.26	0.8887	A	0.9563
376.3	26.57	7.634	A	0.9563
368.3	27.15	0.0092	A	0.9563
327	30.58	1.584	A	0.9563
319.8	31.27	0.9702	A	0.9563
312.8	31.97	0.4725	A	0.9563
310.3	32.22	18.91	A	0.9563
294.6	33.94	0.5255	A	0.9563
283.2	35.31	1.702	A	0.9563
274.3	36.46	0.1424	A	0.9563
273.1	36.62	0.2008	A	0.9563
270.9	36.91	4.369	A	0.9563
248.9	40.18	12.42	A	0.9563
228.7	43.73	0.7067	A	0.9563
200.3	49.91	6.537	A	0.9563
193.6	51.66	0.3041	A	0.9563
180.3	55.45	0.5731	A	0.9563
160.8	62.19	0.2706	A	0.9563
145.2	68.88	0.1477	A	0.9563
134.3	74.44	0.2413	A	0.9563
130.6	76.55	0.0919	A	0.9563
126.9	78.77	1.095	A	0.9563
118.6	84.35	0.3264	A	0.9563
108.3	92.35	0.088	A	0.9563
85.64	116.8	0.0285	A	0.9563
72.14	138.6	0.1614	A	0.9563
71.62	139.6	0.128	A	0.9563
55.68	179.6	0.3179	A	0.9563
54	185.2	0.1102	A	0.9563
38.92	256.9	0.0197	A	0.9563
30.48	328.1	0.0223	A	0.9563
15.41	648.7	0.0321	A	0.9563
8.265	1210	0.0165	A	0.9563
7.416	1348	0.0037	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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