NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3094	3.232	7.06	A₁	0.9597
3094	3.232	108	B₂	0.9597
3082	3.244	34.01	A₁	0.9597
3082	3.244	45.99	B₂	0.9597
3077	3.25	9.616	A₁	0.9597
3077	3.25	0.0216	B₂	0.9597
3072	3.255	7.381	A₁	0.9597
3072	3.255	19.41	B₂	0.9597
3071	3.256	12.41	A₁	0.9597
3069	3.258	16.46	B₂	0.9597
3069	3.259	15.5	A₁	0.9597
3068	3.26	24.97	B₂	0.9597
3067	3.26	2.947	A₁	0.9597
3067	3.26	6.198	A₁	0.9597
3066	3.262	29.02	B₂	0.9597
3066	3.262	13.35	B₂	0.9597
3065	3.262	0.7354	A₁	0.9597
3065	3.262	1.778	A₁	0.9597
3064	3.263	1.246	B₂	0.9597
3064	3.264	0.7651	A₁	0.9597
1622	6.166	104.7	B₂	0.9691
1619	6.177	18.56	A₁	0.9691
1607	6.222	0.273	A₁	0.9691
1603	6.239	55.67	B₂	0.9691
1586	6.304	2.006	A₁	0.9691
1580	6.329	550.8	B₂	0.9691
1574	6.351	43.6	A₁	0.9691
1573	6.359	0.9935	A₁	0.9691
1569	6.375	252.4	B₂	0.9691
1559	6.412	78.35	B₂	0.9691
1557	6.423	13.67	A₁	0.9691
1552	6.444	10.27	B₂	0.9691
1541	6.489	68.6	B₂	0.9691
1532	6.527	3.311	A₁	0.9691
1528	6.544	15.47	A₁	0.9691
1510	6.623	0.352	B₂	0.9691
1501	6.662	0.0064	A₁	0.9691
1490	6.71	233.1	B₂	0.9691
1490	6.714	0.0557	A₁	0.9691
1487	6.726	138.3	B₂	0.9691
1472	6.795	450.6	B₂	0.9691
1462	6.839	22.26	B₂	0.9691
1462	6.841	4.508	A₁	0.9691
1452	6.887	0.0582	A₁	0.9691
1439	6.951	2.223	A₁	0.9691
1437	6.96	13.2	B₂	0.9691
1435	6.969	0.1412	A₁	0.9691
1430	6.993	2.111	A₁	0.9691
1428	7.001	135.6	B₂	0.9691
1420	7.044	21.85	B₂	0.9691
1412	7.08	0.1192	A₁	0.9691
1408	7.1	0.1401	B₂	0.9691
1407	7.106	1.698	B₂	0.9691
1396	7.163	77.66	B₂	0.9691
1396	7.163	0.3078	A₁	0.9691
1391	7.189	34.35	B₂	0.9691
1389	7.197	4.691	A₁	0.9691
1385	7.22	2.561	A₁	0.9691
1383	7.228	16.32	B₂	0.9691
1377	7.264	15.42	B₂	0.9691
1372	7.286	1.18	A₁	0.9691
1365	7.327	127.4	B₂	0.9691
1359	7.361	3.942	A₁	0.9691
1352	7.397	210.7	B₂	0.9691
1346	7.431	0.4029	A₁	0.9691
1336	7.486	8.64	A₁	0.9691
1330	7.518	1021	B₂	0.9691
1330	7.522	43.83	A₁	0.9691
1323	7.557	556.2	B₂	0.9691
1310	7.634	30.56	A₁	0.9691
1306	7.654	171.4	B₂	0.9691
1299	7.696	1.407	A₁	0.9691
1287	7.77	164.8	B₂	0.9691
1271	7.87	13.4	A₁	0.9691
1263	7.92	0.0659	A₁	0.9691
1260	7.937	187.3	B₂	0.9691
1250	8	455.8	B₂	0.9691
1231	8.121	0.691	B₂	0.9691
1226	8.158	0.592	A₁	0.9691
1203	8.314	4.905	A₁	0.9691
1196	8.362	88.77	B₂	0.9691
1189	8.407	181.7	B₂	0.9691
1187	8.422	11.07	A₁	0.9691
1181	8.464	3.142	A₁	0.9691
1180	8.478	266.4	B₂	0.9691
1175	8.508	0.3233	A₁	0.9691
1173	8.527	142.4	B₂	0.9691
1166	8.579	0.1079	A₁	0.9691
1164	8.588	195.4	B₂	0.9691
1159	8.628	74.49	B₂	0.9691
1157	8.641	0.8523	A₁	0.9691
1141	8.767	36.12	B₂	0.9691
1103	9.068	0.2429	A₁	0.9691
1101	9.08	3.748	B₂	0.9691
1080	9.261	0.4486	A₁	0.9691
1076	9.291	4.624	B₂	0.9794
1072	9.327	18.57	B₂	0.9794
1070	9.344	0.2022	A₁	0.9794
1061	9.429	14.23	A₁	0.9794
1047	9.552	9.507	B₂	0.9794
1042	9.595	2.642	A₁	0.9794
1004	9.958	1.689	B₂	0.9794
975.8	10.25	2.124	B₁	0.9794
975.8	10.25	0	A₂	0.9794
968.5	10.33	0.1616	B₁	0.9794
968.3	10.33	0	A₂	0.9794
958.1	10.44	0.041	B₂	0.9794
941.8	10.62	2.753	A₁	0.9794
925	10.81	2.971	B₁	0.9794
924.8	10.81	0	A₂	0.9794
907.9	11.01	85.22	B₁	0.9794
896.8	11.15	0	A₂	0.9794
896.7	11.15	103.1	B₁	0.9794
885.4	11.29	0	A₂	0.9794
882.2	11.34	29.23	B₂	0.9794
880.7	11.35	1.228	B₁	0.9794
874.8	11.43	0	A₂	0.9794
874.3	11.44	0.2432	A₁	0.9794
867.4	11.53	3.166	B₂	0.9794
854.1	11.71	6.755	B₁	0.9794
852.7	11.73	0.2828	A₁	0.9794
844.5	11.84	1.476	B₁	0.9794
843.2	11.86	0.0548	A₁	0.9794
832.2	12.02	0	A₂	0.9794
803.8	12.44	0	A₂	0.9794
802.4	12.46	1.468	B₁	0.9794
800.4	12.49	110.9	B₂	0.9794
791.8	12.63	10.7	B₁	0.9794
785.3	12.73	0.8267	A₁	0.9794
785.1	12.74	0	A₂	0.9794
781.8	12.79	20.34	B₁	0.9794
769.9	12.99	0.0032	B₂	0.9794
767.2	13.03	3.19	A₁	0.9794
746.9	13.39	0	A₂	0.9794
744.9	13.42	24.23	B₁	0.9794
744.8	13.43	0.117	A₁	0.9794
744	13.44	0.1004	B₂	0.9794
743.6	13.45	5.621	B₁	0.9794
742.3	13.47	0	A₂	0.9794
727.9	13.74	0.3191	B₁	0.9794
719.4	13.9	0.0623	A₁	0.9794
707.9	14.13	0	A₂	0.9794
690	14.49	1.879	B₁	0.9794
689.2	14.51	40.57	B₂	0.9794
678.5	14.74	0	A₂	0.9794
672.6	14.87	0	A₂	0.9794
670.3	14.92	0.0409	B₁	0.9794
668.1	14.97	0.011	B₁	0.9794
662.6	15.09	2.377	A₁	0.9794
650.5	15.37	157.3	B₂	0.9794
638.2	15.67	0	A₂	0.9794
627	15.95	49.67	B₂	0.9794
626.7	15.96	0.2088	A₁	0.9794
623.5	16.04	0.1879	A₁	0.9794
621.9	16.08	0.0452	B₁	0.9794
614.2	16.28	87.48	B₂	0.9794
610.5	16.38	0	A₂	0.9794
593.6	16.85	0.1555	B₁	0.9794
593.1	16.86	0.0399	A₁	0.9794
585.7	17.07	3.729	B₁	0.9794
581.9	17.18	0.1811	B₂	0.9794
579.4	17.26	0	A₂	0.9794
573.7	17.43	0	A₂	0.9794
572.8	17.46	6.244	B₂	0.9794
570.4	17.53	5.552	B₁	0.9794
567.1	17.63	2.884	A₁	0.9794
541	18.48	0.6035	A₁	0.9794
535.8	18.66	11.68	B₁	0.9794
534.5	18.71	0	A₂	0.9794
528.2	18.93	8.662	B₂	0.9794
525.7	19.02	0.105	B₁	0.9794
525.3	19.04	0	A₂	0.9794
515.1	19.41	0.8288	B₁	0.9794
515	19.42	3.265	B₂	0.9794
494.5	20.22	4.044	B₂	0.9794
488.1	20.49	0	A₂	0.9794
479.6	20.85	0.3311	A₁	0.9794
466.6	21.43	0.7363	A₁	0.9794
431.1	23.19	7.28	B₂	0.9794
425.8	23.49	0.1777	B₁	0.9794
419.9	23.81	48.92	B₂	0.9794
418.9	23.87	0	A₂	0.9794
401.3	24.92	1.295	A₁	0.9794
397.8	25.14	0.1473	B₁	0.9794
397	25.19	2.082	A₁	0.9794
380.4	26.28	1.27	B₁	0.9794
377.7	26.47	0.0103	A₁	0.9794
375.2	26.65	10.83	B₂	0.9794
373.7	26.76	0	A₂	0.9794
355.7	28.11	0.4376	B₂	0.9794
350.1	28.56	0.0001	B₁	0.9794
347	28.82	0	A₂	0.9794
313.1	31.94	0	A₂	0.9794
307.9	32.47	0.0617	B₁	0.9794
305.2	32.77	0.0679	A₁	0.9794
299.8	33.35	0.4821	B₂	0.9794
299.3	33.41	0	A₂	0.9794
277.2	36.07	0.1436	B₁	0.9794
267.1	37.44	0	A₂	0.9794
266.2	37.56	0.5296	B₁	0.9794
236.4	42.3	1.088	B₁	0.9794
209.5	47.74	61.28	B₂	0.9794
209.2	47.8	0.7608	B₁	0.9794
207.8	48.12	0.7655	A₁	0.9794
204.7	48.86	0	A₂	0.9794
173.3	57.72	0	A₂	0.9794
147.3	67.88	0.0926	B₁	0.9794
135.3	73.94	0	A₂	0.9794
131	76.36	0.9576	A₁	0.9794
112.7	88.74	2.224	B₁	0.9794
105.3	95.01	0	A₂	0.9794
98.66	101.4	3.096	B₁	0.9794
67.76	147.6	0.1272	B₁	0.9794
60.17	166.2	0	A₂	0.9794
29.88	334.7	0	A₂	0.9794
22.64	441.6	0.8551	B₁	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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