NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3125	3.2	24.53	A	0.9597
3103	3.223	58.33	A	0.9597
3102	3.223	96.54	A	0.9597
3099	3.227	113.9	A	0.9597
3098	3.228	9.623	A	0.9597
3097	3.229	17.34	A	0.9597
3096	3.23	41.48	A	0.9597
3088	3.238	5.535	A	0.9597
3083	3.244	15.52	A	0.9597
3082	3.245	2.503	A	0.9597
3081	3.246	7.009	A	0.9597
3079	3.248	0.3524	A	0.9597
3076	3.251	3.517	A	0.9597
3076	3.251	1.81	A	0.9597
3067	3.26	0.1881	A	0.9597
3057	3.271	71.13	A	0.9597
3046	3.283	56.7	A	0.9597
3044	3.285	103.6	A	0.9597
3043	3.287	10.78	A	0.9597
3040	3.289	21.39	A	0.9597
3038	3.291	104.5	A	0.9597
3038	3.292	85	A	0.9597
1607	6.224	16.64	A	0.9691
1605	6.232	29.5	A	0.9691
1595	6.27	56.17	A	0.9691
1592	6.283	51.95	A	0.9691
1587	6.302	8.172	A	0.9691
1582	6.321	2.122	A	0.9691
1580	6.33	694.3	A	0.9691
1577	6.343	128.8	A	0.9691
1571	6.367	76.16	A	0.9691
1570	6.371	47.33	A	0.9691
1566	6.385	12.78	A	0.9691
1552	6.444	864.5	A	0.9691
1541	6.491	159.9	A	0.9691
1530	6.534	72.07	A	0.9691
1526	6.553	47.22	A	0.9691
1518	6.589	13.67	A	0.9691
1506	6.641	51.28	A	0.9691
1498	6.676	63.16	A	0.9691
1494	6.693	36.9	A	0.9691
1482	6.748	7.182	A	0.9691
1476	6.774	297.7	A	0.9691
1471	6.797	100.8	A	0.9691
1469	6.81	6.339	A	0.9691
1458	6.86	3.761	A	0.9691
1451	6.89	4.717	A	0.9691
1438	6.956	9.179	A	0.9691
1434	6.974	118.1	A	0.9691
1429	6.997	3.496	A	0.9691
1411	7.087	109.9	A	0.9691
1401	7.139	4.173	A	0.9691
1396	7.164	20.65	A	0.9691
1394	7.175	52.21	A	0.9691
1386	7.214	4.99	A	0.9691
1380	7.247	42.37	A	0.9691
1377	7.264	37.51	A	0.9691
1365	7.327	24.55	A	0.9691
1362	7.341	6.582	A	0.9691
1357	7.369	0.3403	A	0.9691
1342	7.451	34.19	A	0.9691
1334	7.498	33.41	A	0.9691
1331	7.513	74.49	A	0.9691
1327	7.536	70.66	A	0.9691
1324	7.554	33.74	A	0.9691
1323	7.558	13	A	0.9691
1320	7.574	24.11	A	0.9691
1317	7.593	10.78	A	0.9691
1308	7.643	57.1	A	0.9691
1302	7.679	269.8	A	0.9691
1300	7.693	288.5	A	0.9691
1293	7.736	264.6	A	0.9691
1287	7.768	274.5	A	0.9691
1276	7.839	245.1	A	0.9691
1267	7.894	117.6	A	0.9691
1249	8.009	174.2	A	0.9691
1245	8.035	38.54	A	0.9691
1242	8.051	733.2	A	0.9691
1236	8.089	86.86	A	0.9691
1231	8.122	12.25	A	0.9691
1219	8.204	164.5	A	0.9691
1217	8.217	308.7	A	0.9691
1206	8.289	104.1	A	0.9691
1203	8.309	101.7	A	0.9691
1199	8.337	27.7	A	0.9691
1184	8.443	312.8	A	0.9691
1179	8.483	22.19	A	0.9691
1171	8.541	14.59	A	0.9691
1161	8.613	15.78	A	0.9691
1158	8.639	42.73	A	0.9691
1149	8.701	12.79	A	0.9691
1138	8.791	22.38	A	0.9691
1130	8.847	23.18	A	0.9691
1116	8.962	17.23	A	0.9691
1109	9.019	21.77	A	0.9691
1105	9.053	8.242	A	0.9691
1097	9.118	10.35	A	0.9691
1090	9.17	6.199	A	0.9691
1088	9.195	115.3	A	0.9691
1084	9.229	32.68	A	0.9691
1077	9.282	29.27	A	0.9794
1065	9.391	27.28	A	0.9794
1061	9.428	31.15	A	0.9794
1040	9.613	96.39	A	0.9794
1000	9.996	18.27	A	0.9794
994.8	10.05	11.56	A	0.9794
984.2	10.16	10.15	A	0.9794
950.6	10.52	3.845	A	0.9794
930.3	10.75	0.062	A	0.9794
918.4	10.89	14.95	A	0.9794
917.8	10.9	3.249	A	0.9794
915.4	10.92	0.8546	A	0.9794
911.9	10.97	1.179	A	0.9794
907.6	11.02	0.1404	A	0.9794
899.3	11.12	1.011	A	0.9794
893	11.2	1.492	A	0.9794
888.3	11.26	23.25	A	0.9794
872.3	11.46	0.2697	A	0.9794
868.1	11.52	0.454	A	0.9794
859.6	11.63	0.249	A	0.9794
857.3	11.66	30.48	A	0.9794
842.9	11.86	2.51	A	0.9794
835.9	11.96	2.236	A	0.9794
833.8	11.99	1.266	A	0.9794
825.1	12.12	11.85	A	0.9794
824.1	12.13	58.69	A	0.9794
808.8	12.36	1.46	A	0.9794
805.4	12.42	3.86	A	0.9794
799.9	12.5	6.6	A	0.9794
796.8	12.55	27.83	A	0.9794
793.2	12.61	5.514	A	0.9794
791.4	12.64	5.471	A	0.9794
780.1	12.82	15.17	A	0.9794
773.9	12.92	0.9941	A	0.9794
770.7	12.98	14.29	A	0.9794
767.2	13.03	4.381	A	0.9794
766.2	13.05	2.587	A	0.9794
758.8	13.18	131	A	0.9794
756.3	13.22	5.693	A	0.9794
742	13.48	48.2	A	0.9794
728.7	13.72	7.856	A	0.9794
725.2	13.79	10.23	A	0.9794
719.6	13.9	1.46	A	0.9794
717.9	13.93	11.92	A	0.9794
711.3	14.06	6.72	A	0.9794
707.9	14.13	2.473	A	0.9794
704.4	14.2	0.0958	A	0.9794
701.1	14.26	2.903	A	0.9794
693.7	14.41	10.11	A	0.9794
689.7	14.5	11.93	A	0.9794
685.1	14.6	2.48	A	0.9794
669.4	14.94	1.017	A	0.9794
666.9	15	7.965	A	0.9794
652.5	15.33	12.47	A	0.9794
647.9	15.43	1.286	A	0.9794
639.1	15.65	2.84	A	0.9794
636.5	15.71	4.786	A	0.9794
627	15.95	0.8284	A	0.9794
626.7	15.96	0.4669	A	0.9794
616.6	16.22	1.346	A	0.9794
611.3	16.36	1.124	A	0.9794
610.1	16.39	5.989	A	0.9794
607.8	16.45	4.838	A	0.9794
605.6	16.51	0.5239	A	0.9794
602.9	16.59	0.6551	A	0.9794
597	16.75	0.4567	A	0.9794
576.1	17.36	1.082	A	0.9794
568.6	17.59	2.488	A	0.9794
565.7	17.68	1.092	A	0.9794
557.9	17.92	2.286	A	0.9794
549.2	18.21	5.752	A	0.9794
543.8	18.39	2.049	A	0.9794
541.3	18.47	8.619	A	0.9794
536.3	18.65	0.1865	A	0.9794
535.2	18.69	0.1993	A	0.9794
530.7	18.84	0.6294	A	0.9794
519.3	19.26	3.771	A	0.9794
507.4	19.71	8.037	A	0.9794
501	19.96	0.8345	A	0.9794
493.9	20.25	0.1501	A	0.9794
475.7	21.02	0.7927	A	0.9794
472.8	21.15	0.4305	A	0.9794
472.1	21.18	1.507	A	0.9794
463.8	21.56	0.8589	A	0.9794
444.3	22.51	1.333	A	0.9794
439.4	22.76	4.647	A	0.9794
427.2	23.41	12.34	A	0.9794
395.1	25.31	0.4538	A	0.9794
393.2	25.43	4.484	A	0.9794
384.4	26.02	0.6322	A	0.9794
378.5	26.42	1.72	A	0.9794
374.5	26.7	2.815	A	0.9794
352.1	28.4	0.2164	A	0.9794
347.9	28.74	0.2786	A	0.9794
331.7	30.15	3.536	A	0.9794
316.7	31.58	0.5293	A	0.9794
314.8	31.76	0.7839	A	0.9794
309.6	32.3	11.59	A	0.9794
295.3	33.86	0.2	A	0.9794
290.2	34.46	0.9053	A	0.9794
279.2	35.82	4.884	A	0.9794
274.2	36.46	1.524	A	0.9794
271.9	36.78	1.345	A	0.9794
251.5	39.76	0.8265	A	0.9794
228.1	43.83	20.35	A	0.9794
210.2	47.57	0.31	A	0.9794
203.8	49.07	0.2176	A	0.9794
197.7	50.57	0.2301	A	0.9794
167.7	59.63	0.5048	A	0.9794
142.4	70.2	0.288	A	0.9794
128.6	77.73	0.3902	A	0.9794
127	78.76	0.1145	A	0.9794
115.2	86.77	0.0581	A	0.9794
112.7	88.76	0.0729	A	0.9794
111.8	89.48	0.26	A	0.9794
92.46	108.2	0.1263	A	0.9794
73.47	136.1	0.5827	A	0.9794
54.02	185.1	0.1308	A	0.9794
34.43	290.5	0.0075	A	0.9794
20.01	499.8	0.0128	A	0.9794
14.77	677.1	0.0291	A	0.9794
11.4	877.4	0.0104	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