NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3146	3.178	14.25	A	0.9597
3145	3.18	9.521	A	0.9597
3144	3.18	35.77	A	0.9597
3130	3.195	94.71	A	0.9597
3128	3.196	23.81	A	0.9597
3124	3.201	5.221	A	0.9597
3122	3.203	17.31	A	0.9597
3120	3.205	34.37	A	0.9597
3117	3.208	122.4	A	0.9597
3110	3.215	0.4551	A	0.9597
3108	3.218	11.56	A	0.9597
3105	3.22	0.6568	A	0.9597
3104	3.222	9.474	A	0.9597
3101	3.225	2.609	A	0.9597
3099	3.226	25.08	A	0.9597
3099	3.227	13.12	A	0.9597
3098	3.228	8.247	A	0.9597
3098	3.228	3.752	A	0.9597
3095	3.231	32.58	A	0.9597
3090	3.237	7.22	A	0.9597
3086	3.24	34.24	A	0.9597
3084	3.242	12.56	A	0.9597
3082	3.245	45.38	A	0.9597
3081	3.246	9.016	A	0.9597
3081	3.246	10.43	A	0.9597
3079	3.248	14.38	A	0.9597
3074	3.253	0.8845	A	0.9597
3072	3.255	1.625	A	0.9597
3069	3.259	0.4396	A	0.9597
3066	3.262	0.4156	A	0.9597
1616	6.187	0.0625	A	0.9691
1612	6.203	6.216	A	0.9691
1611	6.206	20.71	A	0.9691
1608	6.221	7.015	A	0.9691
1600	6.25	340.4	A	0.9691
1598	6.259	1022	A	0.9691
1590	6.291	92.33	A	0.9691
1584	6.312	608.9	A	0.9691
1582	6.323	137.6	A	0.9691
1575	6.351	139.8	A	0.9691
1570	6.368	159.5	A	0.9691
1568	6.376	30.84	A	0.9691
1564	6.394	1872	A	0.9691
1558	6.42	48.8	A	0.9691
1552	6.444	268.5	A	0.9691
1542	6.486	40.53	A	0.9691
1539	6.497	420	A	0.9691
1531	6.532	49.37	A	0.9691
1522	6.57	52.05	A	0.9691
1508	6.633	14.95	A	0.9691
1501	6.663	50.34	A	0.9691
1500	6.666	12.02	A	0.9691
1493	6.7	9.3	A	0.9691
1483	6.741	25.68	A	0.9691
1479	6.764	9.649	A	0.9691
1471	6.796	45	A	0.9691
1467	6.817	33.42	A	0.9691
1466	6.821	72.91	A	0.9691
1453	6.88	17.8	A	0.9691
1452	6.886	46.19	A	0.9691
1447	6.912	15.79	A	0.9691
1446	6.916	21.19	A	0.9691
1439	6.95	699.5	A	0.9691
1434	6.974	103.6	A	0.9691
1426	7.011	11.53	A	0.9691
1415	7.067	43.39	A	0.9691
1404	7.122	14.76	A	0.9691
1401	7.138	65.55	A	0.9691
1384	7.223	8.555	A	0.9691
1365	7.329	22.91	A	0.9691
1361	7.347	16.26	A	0.9691
1354	7.384	14.16	A	0.9691
1352	7.395	113.8	A	0.9691
1349	7.413	89.91	A	0.9691
1344	7.443	1.302	A	0.9691
1338	7.476	63.13	A	0.9691
1335	7.488	565.8	A	0.9691
1334	7.498	301.2	A	0.9691
1329	7.524	3.147	A	0.9691
1327	7.535	74.33	A	0.9691
1323	7.557	162.3	A	0.9691
1319	7.582	6.788	A	0.9691
1309	7.639	6.467	A	0.9691
1309	7.642	57.87	A	0.9691
1304	7.668	46.89	A	0.9691
1296	7.717	161.4	A	0.9691
1292	7.743	54.91	A	0.9691
1285	7.779	12.41	A	0.9691
1280	7.812	53.13	A	0.9691
1269	7.879	0.3816	A	0.9691
1261	7.929	76.56	A	0.9691
1259	7.942	403.4	A	0.9691
1249	8.004	318.1	A	0.9691
1248	8.015	368.6	A	0.9691
1246	8.029	469	A	0.9691
1240	8.063	1.842	A	0.9691
1237	8.085	1467	A	0.9691
1232	8.115	1182	A	0.9691
1220	8.197	78.32	A	0.9691
1218	8.207	199.7	A	0.9691
1211	8.256	16.83	A	0.9691
1205	8.3	11.4	A	0.9691
1190	8.401	62.83	A	0.9691
1180	8.474	6.644	A	0.9691
1178	8.491	434.4	A	0.9691
1175	8.512	8.736	A	0.9691
1170	8.551	138.9	A	0.9691
1168	8.562	12.03	A	0.9691
1166	8.575	39.32	A	0.9691
1141	8.762	200.6	A	0.9691
1132	8.83	2.135	A	0.9691
1122	8.916	3.865	A	0.9691
1113	8.986	162.2	A	0.9691
1112	8.989	84.47	A	0.9691
1109	9.016	0.4974	A	0.9691
1095	9.129	26.97	A	0.9691
1081	9.246	186.2	A	0.9691
1079	9.271	9.905	A	0.9794
1073	9.317	23.58	A	0.9794
1069	9.357	19.97	A	0.9794
1068	9.366	7.426	A	0.9794
1062	9.42	1.303	A	0.9794
1057	9.457	43.51	A	0.9794
1050	9.522	1.366	A	0.9794
1030	9.711	0.8296	A	0.9794
1002	9.977	52.97	A	0.9794
1001	9.993	4.698	A	0.9794
997.9	10.02	0.0232	A	0.9794
992.3	10.08	2.732	A	0.9794
990.5	10.1	0.5622	A	0.9794
978.1	10.22	0.0156	A	0.9794
972.3	10.28	0.0415	A	0.9794
971.1	10.3	0.0373	A	0.9794
963.7	10.38	0.0111	A	0.9794
960.8	10.41	0.0121	A	0.9794
960.3	10.41	0.0237	A	0.9794
938.7	10.65	0.3497	A	0.9794
929	10.76	2.232	A	0.9794
927.7	10.78	22	A	0.9794
927.4	10.78	2.346	A	0.9794
926	10.8	0.1143	A	0.9794
918.8	10.88	0.0187	A	0.9794
915.3	10.93	0.113	A	0.9794
888.7	11.25	0.2662	A	0.9794
885.9	11.29	0.0794	A	0.9794
875.9	11.42	16.56	A	0.9794
864.6	11.57	13.72	A	0.9794
858.8	11.64	2.792	A	0.9794
855	11.7	2.459	A	0.9794
853.3	11.72	1.446	A	0.9794
852.5	11.73	0.0613	A	0.9794
846.6	11.81	13.39	A	0.9794
846	11.82	16.44	A	0.9794
838.6	11.93	6.676	A	0.9794
826.5	12.1	29.97	A	0.9794
823.6	12.14	48.9	A	0.9794
814.3	12.28	1.704	A	0.9794
809.4	12.35	5.437	A	0.9794
799.7	12.5	0.3937	A	0.9794
798	12.53	0.1581	A	0.9794
791	12.64	61.23	A	0.9794
782.8	12.77	0.3069	A	0.9794
780.3	12.82	25.96	A	0.9794
770.8	12.97	1.281	A	0.9794
763.7	13.09	11.21	A	0.9794
759	13.17	64.76	A	0.9794
756.4	13.22	4.781	A	0.9794
754.8	13.25	83.28	A	0.9794
749.9	13.34	28.23	A	0.9794
749	13.35	1.617	A	0.9794
744.5	13.43	22.02	A	0.9794
732	13.66	0.1781	A	0.9794
731.3	13.67	2.106	A	0.9794
727.5	13.75	2.388	A	0.9794
722.9	13.83	40.41	A	0.9794
715.8	13.97	13.53	A	0.9794
713.5	14.02	0.3308	A	0.9794
710.9	14.07	2.223	A	0.9794
709.6	14.09	2.164	A	0.9794
703.4	14.22	2.7	A	0.9794
697.4	14.34	42.19	A	0.9794
695.1	14.39	4.131	A	0.9794
685.3	14.59	3.128	A	0.9794
681.4	14.67	0.6964	A	0.9794
671.1	14.9	75.91	A	0.9794
664.6	15.05	27.2	A	0.9794
659.4	15.16	9.639	A	0.9794
654	15.29	1.657	A	0.9794
634.8	15.75	0.2986	A	0.9794
630.6	15.86	25.91	A	0.9794
624.6	16.01	128	A	0.9794
623.7	16.03	8.008	A	0.9794
620.1	16.13	0.7948	A	0.9794
618.6	16.17	39.86	A	0.9794
614.3	16.28	0.9067	A	0.9794
610.5	16.38	0.8696	A	0.9794
604.7	16.54	19.38	A	0.9794
594.1	16.83	13.5	A	0.9794
569.7	17.55	1.36	A	0.9794
564.8	17.71	21.72	A	0.9794
559.6	17.87	1.954	A	0.9794
549.9	18.19	0.1385	A	0.9794
548.6	18.23	0.1957	A	0.9794
544	18.38	1.892	A	0.9794
533.8	18.73	0.2166	A	0.9794
527.2	18.97	0.8248	A	0.9794
518.5	19.29	0.0503	A	0.9794
516.4	19.36	0.5406	A	0.9794
505.4	19.79	0.0633	A	0.9794
493.7	20.26	1.759	A	0.9794
486.8	20.54	1.45	A	0.9794
480.6	20.81	0.5576	A	0.9794
473	21.14	0.7052	A	0.9794
467.1	21.41	5.602	A	0.9794
457.3	21.87	1.356	A	0.9794
447.4	22.35	0.4871	A	0.9794
440.7	22.69	0.2623	A	0.9794
437.2	22.87	0.7531	A	0.9794
431.7	23.16	1.924	A	0.9794
428.2	23.36	1.863	A	0.9794
420.2	23.8	5.564	A	0.9794
416.8	23.99	0.6237	A	0.9794
413.3	24.2	4.528	A	0.9794
408.7	24.47	1.899	A	0.9794
403.5	24.78	11.18	A	0.9794
400.1	24.99	12.73	A	0.9794
396	25.26	0.8705	A	0.9794
352.1	28.4	0.6481	A	0.9794
337.3	29.65	0.983	A	0.9794
332.1	30.11	0.2933	A	0.9794
316.7	31.58	6.62	A	0.9794
316.4	31.6	7.631	A	0.9794
308.5	32.42	11.54	A	0.9794
299.9	33.35	0.3131	A	0.9794
289.3	34.57	17.28	A	0.9794
285.3	35.05	1.576	A	0.9794
270.7	36.94	1.417	A	0.9794
269.6	37.09	0.5703	A	0.9794
244.7	40.87	0.6278	A	0.9794
228.8	43.72	0.7548	A	0.9794
222.7	44.9	7.758	A	0.9794
198.3	50.42	1.815	A	0.9794
190.9	52.37	0.965	A	0.9794
161.9	61.78	0.0617	A	0.9794
155.7	64.21	0.225	A	0.9794
147.9	67.61	0.1218	A	0.9794
139.7	71.6	0.3487	A	0.9794
136.5	73.24	0.62	A	0.9794
124.4	80.42	2.089	A	0.9794
108.9	91.83	0.3679	A	0.9794
107.8	92.8	1.516	A	0.9794
99.31	100.7	0.0251	A	0.9794
92.19	108.5	0.073	A	0.9794
69.93	143	0.0951	A	0.9794
69.07	144.8	0.0072	A	0.9794
57.31	174.5	0.6716	A	0.9794
48.25	207.2	0.1593	A	0.9794
35.58	281.1	0.006	A	0.9794
32.53	307.4	0.013	A	0.9794
29.1	343.6	0.2568	A	0.9794
22.56	443.2	0.0445	A	0.9794
9.931	1007	0.001	A	0.9794
5.66	1767	0.0143	A	0.9794
4.768	2097	0.0015	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