NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3138	3.186	21.95	A	0.9595
3133	3.191	23.56	A	0.9595
3107	3.219	140.7	A	0.9595
3103	3.223	145.5	A	0.9595
3102	3.224	79.87	A	0.9595
3101	3.224	19.39	A	0.9595
3100	3.226	43.9	A	0.9595
3095	3.231	2.145	A	0.9595
3095	3.232	66.13	A	0.9595
3093	3.233	4.251	A	0.9595
3087	3.239	3.471	A	0.9595
3086	3.24	33.54	A	0.9595
3084	3.242	22.54	A	0.9595
3081	3.246	0.609	A	0.9595
3081	3.246	5.497	A	0.9595
3071	3.256	0.1286	A	0.9595
3069	3.258	2.324	A	0.9595
3065	3.263	1.279	A	0.9595
3062	3.266	93.04	A	0.9595
3059	3.269	88.35	A	0.9595
3058	3.27	101.7	A	0.9595
3047	3.282	35.9	A	0.9595
3044	3.286	3.915	A	0.9595
3041	3.288	26.38	A	0.9595
3040	3.289	18.1	A	0.9595
3040	3.29	90.49	A	0.9595
1585	6.309	55.56	A	0.9523
1583	6.317	19.29	A	0.9523
1582	6.321	3.306	A	0.9523
1578	6.337	124.4	A	0.9523
1573	6.357	13.73	A	0.9523
1571	6.365	527.3	A	0.9523
1563	6.398	169.3	A	0.9523
1555	6.43	482.6	A	0.9523
1554	6.434	60.99	A	0.9523
1547	6.464	220.7	A	0.9523
1546	6.47	12.39	A	0.9523
1543	6.48	758.8	A	0.9523
1536	6.508	125.2	A	0.9523
1522	6.568	18.6	A	0.9523
1518	6.585	71.42	A	0.9523
1517	6.592	18.46	A	0.9523
1511	6.62	166.3	A	0.9523
1499	6.669	9.261	A	0.9523
1493	6.696	47.35	A	0.9523
1489	6.717	113.2	A	0.9523
1484	6.739	205.7	A	0.9523
1473	6.788	21.59	A	0.9523
1470	6.804	25.75	A	0.9523
1466	6.822	70.19	A	0.9523
1462	6.839	33.29	A	0.9523
1460	6.848	16.21	A	0.9523
1448	6.905	35.5	A	0.9523
1443	6.929	6.144	A	0.9523
1441	6.938	17.56	A	0.9523
1435	6.97	105	A	0.9523
1425	7.015	2.225	A	0.9523
1418	7.054	160.9	A	0.9523
1405	7.119	2.79	A	0.9523
1400	7.143	13.72	A	0.9523
1389	7.2	1.968	A	0.9523
1383	7.232	3.777	A	0.9523
1379	7.252	2.863	A	0.9523
1363	7.335	10.41	A	0.9523
1359	7.357	29.28	A	0.9523
1357	7.369	25.74	A	0.9523
1349	7.414	40.74	A	0.9523
1346	7.432	94.08	A	0.9523
1341	7.455	41.62	A	0.9523
1335	7.492	13.84	A	0.9523
1330	7.52	105.4	A	0.9523
1319	7.58	106.7	A	0.9523
1316	7.597	25.19	A	0.9523
1316	7.6	59.25	A	0.9523
1314	7.612	310.5	A	0.9523
1312	7.622	33.65	A	0.9523
1304	7.671	82.24	A	0.9523
1301	7.687	293.3	A	0.9523
1296	7.719	103.7	A	0.9523
1294	7.728	66.35	A	0.9523
1290	7.749	10.32	A	0.9523
1283	7.797	3.276	A	0.9523
1281	7.809	79.07	A	0.9523
1272	7.864	515.9	A	0.9523
1266	7.899	51.33	A	0.9523
1254	7.975	27.94	A	0.9523
1251	7.993	34.73	A	0.9523
1248	8.01	9.964	A	0.9523
1244	8.039	169	A	0.9523
1238	8.075	168	A	0.9523
1236	8.092	161.4	A	0.9523
1232	8.117	150.8	A	0.9523
1226	8.156	445	A	0.9523
1220	8.196	1260	A	0.9523
1209	8.272	24.4	A	0.9523
1203	8.31	147.4	A	0.9523
1201	8.33	154.3	A	0.9523
1188	8.414	20.84	A	0.9523
1180	8.472	12.55	A	0.9523
1174	8.516	15.55	A	0.9523
1174	8.52	11.67	A	0.9523
1165	8.581	52.36	A	0.9523
1163	8.602	16.37	A	0.9523
1138	8.787	1.715	A	0.9523
1131	8.842	3.811	A	0.9523
1122	8.912	0.7889	A	0.9523
1114	8.974	22.21	A	0.9523
1108	9.022	3.097	A	0.9523
1099	9.102	13.51	A	0.9523
1084	9.224	12.06	A	0.9523
1080	9.262	9.008	A	0.9523
1076	9.297	0.2853	A	0.9523
1060	9.435	6.853	A	0.9563
1054	9.486	20.64	A	0.9563
1054	9.489	14.81	A	0.9563
1046	9.561	81.93	A	0.9563
1038	9.634	12.27	A	0.9563
1030	9.708	50.53	A	0.9563
1020	9.803	1.504	A	0.9563
1006	9.938	6.827	A	0.9563
988.2	10.12	16.2	A	0.9563
988	10.12	20.59	A	0.9563
965.1	10.36	0.0059	A	0.9563
961	10.41	0.0007	A	0.9563
959.2	10.42	0.0081	A	0.9563
948.4	10.54	7.622	A	0.9563
947.9	10.55	1.262	A	0.9563
945.5	10.58	0.4768	A	0.9563
929.5	10.76	0.018	A	0.9563
926.6	10.79	0.2625	A	0.9563
923.9	10.82	0.9781	A	0.9563
918.9	10.88	1.169	A	0.9563
913.2	10.95	0.5309	A	0.9563
910.4	10.98	1.319	A	0.9563
906.7	11.03	0.6487	A	0.9563
893.7	11.19	18.17	A	0.9563
869.6	11.5	4.507	A	0.9563
868.5	11.51	7.664	A	0.9563
861.6	11.61	10.23	A	0.9563
848.8	11.78	0.4829	A	0.9563
845.7	11.82	0.0818	A	0.9563
841.5	11.88	1.472	A	0.9563
838.2	11.93	0.2326	A	0.9563
836	11.96	10.21	A	0.9563
821.2	12.18	35.92	A	0.9563
815.6	12.26	1.265	A	0.9563
814.8	12.27	10.2	A	0.9563
808.1	12.37	1.488	A	0.9563
797.1	12.55	5.255	A	0.9563
793.4	12.6	4.618	A	0.9563
792.5	12.62	0.2527	A	0.9563
791.3	12.64	2.286	A	0.9563
787.4	12.7	1.547	A	0.9563
782.5	12.78	80.56	A	0.9563
770.2	12.98	10.76	A	0.9563
768.7	13.01	2.01	A	0.9563
767.1	13.04	2.333	A	0.9563
755.4	13.24	1.307	A	0.9563
754.2	13.26	57.47	A	0.9563
751	13.32	2.819	A	0.9563
747.1	13.39	8.328	A	0.9563
742.2	13.47	92.27	A	0.9563
740.8	13.5	69.15	A	0.9563
736.5	13.58	0.3364	A	0.9563
730	13.7	8.055	A	0.9563
728.7	13.72	3.691	A	0.9563
723.6	13.82	0.6211	A	0.9563
713.6	14.01	0.7962	A	0.9563
707.3	14.14	1.357	A	0.9563
707.1	14.14	3.073	A	0.9563
699.3	14.3	1.415	A	0.9563
689.3	14.51	16.8	A	0.9563
685.6	14.59	1.067	A	0.9563
678.1	14.75	0.189	A	0.9563
668.5	14.96	4.493	A	0.9563
660.6	15.14	0.9639	A	0.9563
657.5	15.21	1.154	A	0.9563
640.6	15.61	0.1194	A	0.9563
636.1	15.72	3.146	A	0.9563
633.5	15.79	0.0513	A	0.9563
629.6	15.88	9.072	A	0.9563
624.3	16.02	0.4743	A	0.9563
621.5	16.09	2.356	A	0.9563
619.7	16.14	1.503	A	0.9563
605.2	16.52	1.52	A	0.9563
604.6	16.54	0.7319	A	0.9563
599.3	16.69	0.4605	A	0.9563
592	16.89	2.041	A	0.9563
588.4	17	0.1709	A	0.9563
575.2	17.38	0.3259	A	0.9563
565.3	17.69	1.411	A	0.9563
563.2	17.75	2.175	A	0.9563
555.9	17.99	1.303	A	0.9563
554.9	18.02	3.451	A	0.9563
547.3	18.27	7.081	A	0.9563
542.3	18.44	0.0307	A	0.9563
536.8	18.63	0.2961	A	0.9563
529.8	18.87	0.01	A	0.9563
527.2	18.97	8.542	A	0.9563
512.7	19.51	1.878	A	0.9563
491.9	20.33	1.466	A	0.9563
491.8	20.33	2.207	A	0.9563
484.5	20.64	0.3478	A	0.9563
477.1	20.96	19.74	A	0.9563
471.4	21.21	0.5863	A	0.9563
470.7	21.25	0.0827	A	0.9563
467	21.41	10.01	A	0.9563
450.6	22.19	6.363	A	0.9563
447.6	22.34	0.679	A	0.9563
440	22.73	1.554	A	0.9563
435.3	22.97	1.59	A	0.9563
432.1	23.14	27.47	A	0.9563
415	24.1	5.716	A	0.9563
397.6	25.15	12.02	A	0.9563
386.5	25.87	0.278	A	0.9563
369.5	27.07	0.4214	A	0.9563
368.2	27.16	0.0602	A	0.9563
359.3	27.83	10.98	A	0.9563
354.2	28.24	0.1512	A	0.9563
322.3	31.03	1.015	A	0.9563
320.4	31.21	1.1	A	0.9563
318.3	31.42	0.1896	A	0.9563
310.4	32.22	11.65	A	0.9563
298.7	33.48	0.186	A	0.9563
293.6	34.06	21.28	A	0.9563
288.9	34.62	0.4319	A	0.9563
282.6	35.39	0.066	A	0.9563
269.2	37.15	0.1936	A	0.9563
266.2	37.57	3.583	A	0.9563
247.3	40.43	2.213	A	0.9563
237.5	42.1	0.4766	A	0.9563
218.2	45.84	0.0828	A	0.9563
186.5	53.63	1.84	A	0.9563
172.6	57.95	0.6239	A	0.9563
172.2	58.06	0.0746	A	0.9563
157.6	63.44	0.1787	A	0.9563
146.7	68.17	2.762	A	0.9563
139.3	71.77	0.1862	A	0.9563
129.1	77.46	0.0835	A	0.9563
122.2	81.81	1.116	A	0.9563
112.3	89.04	0.1038	A	0.9563
84.65	118.1	0.5819	A	0.9563
82.63	121	0.437	A	0.9563
76.34	131	0.0982	A	0.9563
71.24	140.4	0.0426	A	0.9563
67.73	147.7	0.0369	A	0.9563
48.56	205.9	0.1899	A	0.9563
40.27	248.3	0.0004	A	0.9563
23.55	424.7	0.0129	A	0.9563
18.97	527.3	0.0123	A	0.9563
9.266	1079	0.0003	A	0.9563
8.263	1210	0.0023	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