NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.182	4.899	A	0.9597
3137	3.188	17.54	A	0.9597
3134	3.191	20.27	A	0.9597
3132	3.193	30.26	A	0.9597
3113	3.212	1.621	A	0.9597
3112	3.213	52.85	A	0.9597
3110	3.215	32	A	0.9597
3109	3.217	26.39	A	0.9597
3108	3.217	44.95	A	0.9597
3097	3.229	2.598	A	0.9597
3095	3.231	6.864	A	0.9597
3093	3.233	8.968	A	0.9597
3092	3.234	30.01	A	0.9597
3092	3.235	5.145	A	0.9597
3091	3.235	17.14	A	0.9597
3090	3.236	17.1	A	0.9597
3089	3.237	6.667	A	0.9597
3088	3.238	0.5206	A	0.9597
3088	3.238	6.094	A	0.9597
3074	3.254	35	A	0.9597
3073	3.254	21.17	A	0.9597
3072	3.255	28.24	A	0.9597
3072	3.256	37.12	A	0.9597
3064	3.263	40.42	A	0.9597
3063	3.265	23.77	A	0.9597
3062	3.266	0.7477	A	0.9597
3059	3.269	0.7272	A	0.9597
3059	3.269	1.045	A	0.9597
3058	3.27	0.8629	A	0.9597
3058	3.27	0.9613	A	0.9597
1620	6.171	0.2547	A	0.9691
1616	6.187	0.0873	A	0.9691
1615	6.194	0.0703	A	0.9691
1612	6.202	0.789	A	0.9691
1610	6.211	3.404	A	0.9691
1606	6.227	0.2886	A	0.9691
1603	6.238	3.075	A	0.9691
1599	6.253	4.753	A	0.9691
1599	6.255	9.998	A	0.9691
1597	6.261	5.121	A	0.9691
1591	6.285	8.713	A	0.9691
1586	6.303	8.92	A	0.9691
1583	6.315	0.4846	A	0.9691
1580	6.327	0.6366	A	0.9691
1578	6.339	0.2276	A	0.9691
1573	6.358	0.3075	A	0.9691
1562	6.403	2.233	A	0.9691
1543	6.482	11.36	A	0.9691
1539	6.499	3.497	A	0.9691
1523	6.567	17.98	A	0.9691
1507	6.637	33.1	A	0.9691
1502	6.656	35.57	A	0.9691
1495	6.69	2.649	A	0.9691
1493	6.696	0.9016	A	0.9691
1491	6.706	1.002	A	0.9691
1475	6.778	12.31	A	0.9691
1470	6.803	0.4435	A	0.9691
1467	6.817	10.61	A	0.9691
1457	6.862	0.8114	A	0.9691
1453	6.884	6.885	A	0.9691
1450	6.896	7.491	A	0.9691
1447	6.911	2.335	A	0.9691
1444	6.925	5.898	A	0.9691
1436	6.962	47.75	A	0.9691
1420	7.044	14.93	A	0.9691
1416	7.061	3.553	A	0.9691
1402	7.132	13.06	A	0.9691
1395	7.167	23.39	A	0.9691
1384	7.225	42.09	A	0.9691
1372	7.291	28.59	A	0.9691
1360	7.354	3.395	A	0.9691
1344	7.439	2.698	A	0.9691
1341	7.456	2.154	A	0.9691
1341	7.457	1.352	A	0.9691
1337	7.479	0.2017	A	0.9691
1334	7.496	0.3074	A	0.9691
1332	7.508	0.0516	A	0.9691
1328	7.531	2.878	A	0.9691
1327	7.538	0.0962	A	0.9691
1322	7.567	3.441	A	0.9691
1321	7.572	0.7402	A	0.9691
1314	7.611	0.9388	A	0.9691
1312	7.621	1.276	A	0.9691
1310	7.634	0.4664	A	0.9691
1308	7.648	2.804	A	0.9691
1303	7.673	2.822	A	0.9691
1289	7.757	4.182	A	0.9691
1286	7.775	2.872	A	0.9691
1282	7.799	1.192	A	0.9691
1276	7.837	6.882	A	0.9691
1264	7.914	1.081	A	0.9691
1262	7.926	1.665	A	0.9691
1252	7.987	6.059	A	0.9691
1246	8.028	0.3374	A	0.9691
1240	8.065	1.154	A	0.9691
1234	8.102	0.789	A	0.9691
1226	8.154	0.1534	A	0.9691
1221	8.189	2.732	A	0.9691
1215	8.232	2.611	A	0.9691
1213	8.244	0.4724	A	0.9691
1206	8.293	0.793	A	0.9691
1201	8.328	0.8232	A	0.9691
1190	8.403	0.9784	A	0.9691
1176	8.503	1.203	A	0.9691
1173	8.522	0.297	A	0.9691
1172	8.534	1.7	A	0.9691
1166	8.578	0.1329	A	0.9691
1164	8.592	0.2567	A	0.9691
1152	8.677	0.6935	A	0.9691
1130	8.846	1.246	A	0.9691
1130	8.848	0.9032	A	0.9691
1121	8.924	2.481	A	0.9691
1120	8.931	1.492	A	0.9691
1114	8.98	1.441	A	0.9691
1107	9.032	0.0344	A	0.9691
1099	9.096	0.358	A	0.9691
1093	9.15	0.3177	A	0.9691
1080	9.255	5.109	A	0.9691
1077	9.283	2.364	A	0.9794
1073	9.32	2.781	A	0.9794
1070	9.347	1.194	A	0.9794
1068	9.366	6.304	A	0.9794
1063	9.406	1.913	A	0.9794
1047	9.547	0.7249	A	0.9794
1035	9.666	1.183	A	0.9794
1008	9.917	0.8658	A	0.9794
1008	9.921	0.5494	A	0.9794
1002	9.978	2.154	A	0.9794
997.1	10.03	0.0312	A	0.9794
991.2	10.09	0.3457	A	0.9794
958.9	10.43	0.0033	A	0.9794
956.7	10.45	0.0155	A	0.9794
955.2	10.47	0.0038	A	0.9794
952.8	10.5	0.0016	A	0.9794
946.1	10.57	0.5307	A	0.9794
939.6	10.64	0.0662	A	0.9794
933.4	10.71	0.1912	A	0.9794
926.4	10.79	0.0657	A	0.9794
919.9	10.87	2.055	A	0.9794
914.7	10.93	1.006	A	0.9794
914.3	10.94	0.5667	A	0.9794
906.1	11.04	0.1621	A	0.9794
884.1	11.31	0.6764	A	0.9794
880.8	11.35	0.1518	A	0.9794
870.6	11.49	0.0631	A	0.9794
865.6	11.55	0.3586	A	0.9794
859.7	11.63	0.8712	A	0.9794
858	11.65	11.77	A	0.9794
854.1	11.71	0.1022	A	0.9794
853.8	11.71	0.0666	A	0.9794
851	11.75	1.13	A	0.9794
848.9	11.78	0.2438	A	0.9794
844.9	11.84	1.608	A	0.9794
836.3	11.96	1.101	A	0.9794
831.2	12.03	2.235	A	0.9794
825.4	12.11	8.527	A	0.9794
815.8	12.26	27.95	A	0.9794
804.7	12.43	1.116	A	0.9794
803.2	12.45	2.455	A	0.9794
796.6	12.55	0.4462	A	0.9794
786.6	12.71	2.139	A	0.9794
783.8	12.76	0.3352	A	0.9794
780.3	12.82	75.01	A	0.9794
772.1	12.95	1.168	A	0.9794
760.9	13.14	4.264	A	0.9794
758.2	13.19	2.288	A	0.9794
755.1	13.24	26.37	A	0.9794
754.5	13.25	7.595	A	0.9794
753.2	13.28	107.1	A	0.9794
748.7	13.36	0.5397	A	0.9794
745.2	13.42	28.51	A	0.9794
738.7	13.54	4.411	A	0.9794
734.6	13.61	2.087	A	0.9794
732.1	13.66	0.2762	A	0.9794
730.9	13.68	0.2844	A	0.9794
726.6	13.76	0.6461	A	0.9794
723	13.83	0.6102	A	0.9794
715.8	13.97	8.399	A	0.9794
710.3	14.08	3.557	A	0.9794
703.3	14.22	1.02	A	0.9794
702.4	14.24	2.168	A	0.9794
696.8	14.35	0.1052	A	0.9794
691.9	14.45	0.7629	A	0.9794
688.1	14.53	1.827	A	0.9794
681.9	14.66	1.66	A	0.9794
666.4	15.01	0.998	A	0.9794
659.2	15.17	0.4298	A	0.9794
653.3	15.31	2.58	A	0.9794
650.9	15.36	2.233	A	0.9794
638.8	15.65	0.5865	A	0.9794
634.4	15.76	3.438	A	0.9794
627.1	15.95	1.44	A	0.9794
621.4	16.09	1.296	A	0.9794
620.1	16.13	3.998	A	0.9794
617.2	16.2	3.439	A	0.9794
604.3	16.55	0.083	A	0.9794
596.4	16.77	0.1056	A	0.9794
593.6	16.85	1.691	A	0.9794
589.4	16.97	0.0619	A	0.9794
563.6	17.74	0.9296	A	0.9794
559.4	17.87	0.2498	A	0.9794
554.8	18.02	0.0344	A	0.9794
554.1	18.05	2.587	A	0.9794
551.6	18.13	5.562	A	0.9794
538.6	18.57	0.4044	A	0.9794
535.5	18.67	0.2347	A	0.9794
529.2	18.89	5.32	A	0.9794
523.1	19.12	1.486	A	0.9794
520.8	19.2	1.072	A	0.9794
506.7	19.74	8.643	A	0.9794
487.8	20.5	0.5714	A	0.9794
479.8	20.84	2.615	A	0.9794
476.7	20.98	1.018	A	0.9794
473.5	21.12	1.731	A	0.9794
463.1	21.59	0.7525	A	0.9794
451.6	22.14	0.16	A	0.9794
446.4	22.4	1.028	A	0.9794
441.2	22.66	0.4585	A	0.9794
437.1	22.88	1.12	A	0.9794
430.8	23.21	2.017	A	0.9794
427	23.42	0.3824	A	0.9794
420.5	23.78	0.5392	A	0.9794
408.6	24.47	0.6388	A	0.9794
405.5	24.66	0.808	A	0.9794
403.8	24.77	0.242	A	0.9794
400.4	24.97	0.5599	A	0.9794
376.4	26.56	0.2673	A	0.9794
351.1	28.48	0.2632	A	0.9794
344.1	29.06	0.0755	A	0.9794
334.2	29.92	0.0523	A	0.9794
324.2	30.85	0.3748	A	0.9794
315.9	31.66	0.0822	A	0.9794
310.5	32.21	0.477	A	0.9794
300.6	33.26	0.4303	A	0.9794
296.3	33.75	0.0271	A	0.9794
274.8	36.4	0.0941	A	0.9794
271.2	36.87	0.0965	A	0.9794
269.9	37.05	0.1082	A	0.9794
241.1	41.48	0.335	A	0.9794
234.6	42.62	0.397	A	0.9794
211.1	47.38	0.2171	A	0.9794
201.7	49.57	0.1116	A	0.9794
187.8	53.25	0.072	A	0.9794
182.9	54.67	0.1176	A	0.9794
153.2	65.27	0.0204	A	0.9794
151.4	66.05	0.2667	A	0.9794
147.6	67.76	0.1353	A	0.9794
139.1	71.89	0.0677	A	0.9794
119.7	83.55	0.2164	A	0.9794
114.9	87.04	0.0551	A	0.9794
111	90.06	0.9531	A	0.9794
100.8	99.21	0.2797	A	0.9794
92.69	107.9	0.3755	A	0.9794
78.79	126.9	0.0278	A	0.9794
70.45	142	0.0346	A	0.9794
62.76	159.3	0.1381	A	0.9794
53.39	187.3	0.1376	A	0.9794
42.18	237.1	0.2876	A	0.9794
32.82	304.7	0.0489	A	0.9794
30.87	323.9	0.1015	A	0.9794
20.19	495.3	0.0014	A	0.9794
13.69	730.7	0.0053	A	0.9794
6.694	1494	0.0031	A	0.9794
5.163	1937	0.0014	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