NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3138	3.187	1.597	A	0.9597
3102	3.223	15.1	A	0.9597
3085	3.242	5.283	A	0.9597
3081	3.246	31.19	A	0.9597
3080	3.247	41.4	A	0.9597
3079	3.248	59.92	A	0.9597
3079	3.248	15.62	A	0.9597
3077	3.249	21	A	0.9597
3066	3.261	2.594	A	0.9597
3065	3.263	7.626	A	0.9597
3064	3.263	1.315	A	0.9597
3064	3.264	2.238	A	0.9597
3063	3.264	3.914	A	0.9597
3062	3.266	3.048	A	0.9597
3062	3.266	3.462	A	0.9597
3062	3.266	5.038	A	0.9597
3060	3.268	13.78	A	0.9597
3060	3.268	7.525	A	0.9597
3059	3.269	0.3741	A	0.9597
3049	3.28	0.5987	A	0.9597
3034	3.295	3.529	A	0.9597
1624	6.159	20.54	A	0.9691
1620	6.175	34.6	A	0.9691
1612	6.204	85.83	A	0.9691
1608	6.218	33.85	A	0.9691
1601	6.246	131.1	A	0.9691
1600	6.249	185.9	A	0.9691
1597	6.261	48.5	A	0.9691
1592	6.281	95.36	A	0.9691
1588	6.296	122.6	A	0.9691
1582	6.32	6.128	A	0.9691
1576	6.344	16.39	A	0.9691
1570	6.371	0.7411	A	0.9691
1556	6.428	93.27	A	0.9691
1543	6.479	173.1	A	0.9691
1539	6.499	144.3	A	0.9691
1519	6.583	64.09	A	0.9691
1511	6.619	337.4	A	0.9691
1509	6.626	31.97	A	0.9691
1502	6.659	7.045	A	0.9691
1491	6.705	85.2	A	0.9691
1487	6.725	76.09	A	0.9691
1479	6.761	90.05	A	0.9691
1470	6.804	41.41	A	0.9691
1467	6.815	189.1	A	0.9691
1464	6.829	5.776	A	0.9691
1459	6.853	54.57	A	0.9691
1452	6.887	40.16	A	0.9691
1447	6.91	0.2597	A	0.9691
1439	6.947	10.98	A	0.9691
1433	6.979	6.325	A	0.9691
1424	7.023	10.99	A	0.9691
1418	7.051	6.694	A	0.9691
1413	7.079	2.335	A	0.9691
1410	7.094	10.42	A	0.9691
1407	7.107	11.35	A	0.9691
1404	7.12	3.499	A	0.9691
1402	7.134	10.67	A	0.9691
1400	7.141	2.154	A	0.9691
1397	7.158	11.13	A	0.9691
1394	7.173	17.06	A	0.9691
1390	7.195	14.32	A	0.9691
1386	7.217	0.7235	A	0.9691
1384	7.225	28.26	A	0.9691
1379	7.251	19.73	A	0.9691
1367	7.314	42.2	A	0.9691
1363	7.336	14.14	A	0.9691
1359	7.361	0.2023	A	0.9691
1356	7.373	9.124	A	0.9691
1349	7.415	27.95	A	0.9691
1332	7.507	210.8	A	0.9691
1318	7.587	124.6	A	0.9691
1311	7.625	46.1	A	0.9691
1306	7.659	76.02	A	0.9691
1301	7.684	13.35	A	0.9691
1294	7.726	19.39	A	0.9691
1287	7.767	40.71	A	0.9691
1284	7.791	24.34	A	0.9691
1277	7.83	22.99	A	0.9691
1272	7.862	76.02	A	0.9691
1268	7.885	25.46	A	0.9691
1257	7.955	72.85	A	0.9691
1246	8.028	16.13	A	0.9691
1242	8.051	26.36	A	0.9691
1237	8.083	145.7	A	0.9691
1219	8.205	11.95	A	0.9691
1200	8.331	12.64	A	0.9691
1196	8.364	1.818	A	0.9691
1190	8.405	40.57	A	0.9691
1185	8.439	7.542	A	0.9691
1177	8.498	45.31	A	0.9691
1173	8.525	225.2	A	0.9691
1167	8.566	72.64	A	0.9691
1161	8.616	7.007	A	0.9691
1156	8.65	41.35	A	0.9691
1152	8.681	24.5	A	0.9691
1140	8.772	55.18	A	0.9691
1123	8.903	2.688	A	0.9691
1114	8.98	3.725	A	0.9691
1105	9.048	1.04	A	0.9691
1095	9.135	3.117	A	0.9691
1077	9.289	3.146	A	0.9794
1035	9.661	2.721	A	0.9794
1027	9.736	5.849	A	0.9794
1023	9.776	28.81	A	0.9794
994.8	10.05	9.525	A	0.9794
992.3	10.08	3.486	A	0.9794
989.3	10.11	2.679	A	0.9794
984.5	10.16	1.084	A	0.9794
982.8	10.18	1.73	A	0.9794
970.8	10.3	43.98	A	0.9794
969.8	10.31	0.5376	A	0.9794
968	10.33	0.1339	A	0.9794
966.3	10.35	0.1926	A	0.9794
963.6	10.38	0.1179	A	0.9794
961.3	10.4	0.4053	A	0.9794
936.3	10.68	2.982	A	0.9794
931	10.74	43.65	A	0.9794
906.4	11.03	42.1	A	0.9794
904.1	11.06	102.7	A	0.9794
896.2	11.16	0.9137	A	0.9794
895.3	11.17	26.72	A	0.9794
886.7	11.28	1.966	A	0.9794
884.4	11.31	1.286	A	0.9794
871.1	11.48	0.5254	A	0.9794
859.2	11.64	0.5275	A	0.9794
853.4	11.72	0.2721	A	0.9794
834	11.99	3.284	A	0.9794
831.4	12.03	2.974	A	0.9794
829.1	12.06	1.732	A	0.9794
825	12.12	0.0607	A	0.9794
823.4	12.14	0.4332	A	0.9794
818.7	12.21	4.246	A	0.9794
816.8	12.24	0.7205	A	0.9794
806.9	12.39	0.8354	A	0.9794
795.2	12.58	0.8322	A	0.9794
793.4	12.6	4.081	A	0.9794
790.2	12.66	31.36	A	0.9794
750.6	13.32	1.41	A	0.9794
746.5	13.4	0.6924	A	0.9794
746.3	13.4	0.9594	A	0.9794
743.3	13.45	0.0134	A	0.9794
741.9	13.48	0.0249	A	0.9794
739.2	13.53	0.0287	A	0.9794
735.4	13.6	0.4432	A	0.9794
734.5	13.62	0.4674	A	0.9794
730.9	13.68	0.3091	A	0.9794
710.8	14.07	10.16	A	0.9794
704.9	14.19	0.1823	A	0.9794
690.2	14.49	1.406	A	0.9794
683.7	14.63	0.0449	A	0.9794
677.4	14.76	0.8264	A	0.9794
654.5	15.28	9.078	A	0.9794
647.2	15.45	0.3023	A	0.9794
645.3	15.5	0.9944	A	0.9794
644.8	15.51	1.958	A	0.9794
630	15.87	10.91	A	0.9794
623.8	16.03	1.492	A	0.9794
620.4	16.12	1.553	A	0.9794
618.7	16.16	0.152	A	0.9794
613.6	16.3	2.566	A	0.9794
608.1	16.44	4.27	A	0.9794
603.4	16.57	0.4249	A	0.9794
602.3	16.6	1.06	A	0.9794
598.5	16.71	0.2702	A	0.9794
593.9	16.84	0.5164	A	0.9794
591	16.92	0.0884	A	0.9794
587.4	17.02	0.0086	A	0.9794
586.1	17.06	2.224	A	0.9794
576.7	17.34	0.8947	A	0.9794
567.4	17.62	8.249	A	0.9794
565.2	17.69	3.962	A	0.9794
564.2	17.73	3.718	A	0.9794
563.1	17.76	3.967	A	0.9794
559.4	17.87	4.747	A	0.9794
545.1	18.35	0.9134	A	0.9794
537.2	18.62	1.285	A	0.9794
533	18.76	0.1625	A	0.9794
528.3	18.93	0.9266	A	0.9794
523.8	19.09	4.614	A	0.9794
500.7	19.97	2.211	A	0.9794
492.5	20.3	0.5237	A	0.9794
487.3	20.52	1.843	A	0.9794
484.6	20.64	0.1105	A	0.9794
469.9	21.28	0.8494	A	0.9794
462.3	21.63	0.6464	A	0.9794
451.4	22.15	0.0079	A	0.9794
441.7	22.64	0.0584	A	0.9794
420.3	23.79	2.299	A	0.9794
399.6	25.02	0.5473	A	0.9794
394.1	25.38	2.252	A	0.9794
391.6	25.54	2.898	A	0.9794
385.7	25.93	0.2529	A	0.9794
384.6	26	0.0428	A	0.9794
376	26.6	0.3845	A	0.9794
370.3	27.01	1.05	A	0.9794
367.6	27.21	1.281	A	0.9794
360.6	27.73	0.4319	A	0.9794
358.8	27.87	1.265	A	0.9794
351.7	28.43	1.254	A	0.9794
330.5	30.25	0.3976	A	0.9794
320.7	31.18	0.5306	A	0.9794
313.9	31.85	0.738	A	0.9794
306.2	32.66	1.008	A	0.9794
293.7	34.05	2.359	A	0.9794
292.1	34.24	0.4081	A	0.9794
273.1	36.62	2.219	A	0.9794
263.5	37.95	1.791	A	0.9794
259.4	38.54	4.987	A	0.9794
247.8	40.36	5.456	A	0.9794
239.1	41.83	1.244	A	0.9794
232.9	42.93	0.7485	A	0.9794
228.8	43.7	0.8557	A	0.9794
224.5	44.54	2.656	A	0.9794
219.2	45.63	2.208	A	0.9794
200	50.01	0.5449	A	0.9794
188.1	53.15	0.9413	A	0.9794
142.6	70.12	0.2017	A	0.9794
138.6	72.16	0.0581	A	0.9794
130.2	76.81	0.0165	A	0.9794
129.3	77.36	0.0151	A	0.9794
102.3	97.71	0.4357	A	0.9794
83.02	120.5	1.553	A	0.9794
74.16	134.8	0.9216	A	0.9794
58.23	171.7	2.347	A	0.9794
46.44	215.4	1.089	A	0.9794
39.02	256.3	0.0496	A	0.9794
25.12	398.1	0.9609	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