NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.168	2.918	A	0.9597
3153	3.172	6.299	A	0.9597
3139	3.186	25.23	A	0.9597
3137	3.187	6.315	A	0.9597
3133	3.191	34.51	A	0.9597
3131	3.194	1.794	A	0.9597
3124	3.201	4.899	A	0.9597
3122	3.203	0.5882	A	0.9597
3115	3.21	6.147	A	0.9597
3113	3.212	2.551	A	0.9597
3112	3.213	10.36	A	0.9597
3111	3.214	1.979	A	0.9597
3110	3.216	1.363	A	0.9597
3107	3.218	1.782	A	0.9597
3101	3.225	9.501	A	0.9597
3101	3.225	4.518	A	0.9597
3098	3.228	0.8539	A	0.9597
3097	3.229	1.863	A	0.9597
3097	3.229	0.4831	A	0.9597
3093	3.233	1.209	A	0.9597
3088	3.238	1.045	A	0.9597
3087	3.24	0.4274	A	0.9597
3087	3.24	0.0536	A	0.9597
3083	3.244	0.1179	A	0.9597
1609	6.216	44.22	A	0.9691
1607	6.224	38.4	A	0.9691
1597	6.261	40.05	A	0.9691
1591	6.286	338.8	A	0.9691
1588	6.299	7.537	A	0.9691
1577	6.341	412.1	A	0.9691
1571	6.365	74.32	A	0.9691
1565	6.391	423.1	A	0.9691
1557	6.421	10.71	A	0.9691
1554	6.435	735.2	A	0.9691
1546	6.47	234.3	A	0.9691
1538	6.5	543.9	A	0.9691
1536	6.511	1.272	A	0.9691
1527	6.55	141.6	A	0.9691
1517	6.593	116.1	A	0.9691
1508	6.63	68.46	A	0.9691
1492	6.701	26.82	A	0.9691
1491	6.709	160.6	A	0.9691
1482	6.748	17	A	0.9691
1472	6.794	128.9	A	0.9691
1463	6.833	41.21	A	0.9691
1462	6.842	124.3	A	0.9691
1458	6.859	22.63	A	0.9691
1448	6.905	83.26	A	0.9691
1443	6.93	93.73	A	0.9691
1441	6.941	117.2	A	0.9691
1434	6.976	16.59	A	0.9691
1418	7.054	33.41	A	0.9691
1400	7.145	4.97	A	0.9691
1389	7.199	76.81	A	0.9691
1381	7.241	61.08	A	0.9691
1380	7.247	130.2	A	0.9691
1370	7.301	381.9	A	0.9691
1367	7.313	128.4	A	0.9691
1363	7.339	128	A	0.9691
1350	7.405	77.26	A	0.9691
1348	7.42	449	A	0.9691
1344	7.44	34.39	A	0.9691
1341	7.457	45.58	A	0.9691
1331	7.513	334.5	A	0.9691
1327	7.535	108.4	A	0.9691
1319	7.584	489.6	A	0.9691
1312	7.625	123.8	A	0.9691
1307	7.649	62.2	A	0.9691
1306	7.657	11.46	A	0.9691
1289	7.757	1.406	A	0.9691
1286	7.774	295.8	A	0.9691
1277	7.833	83.31	A	0.9691
1271	7.869	87.67	A	0.9691
1267	7.892	168.8	A	0.9691
1256	7.964	164.8	A	0.9691
1254	7.973	184.1	A	0.9691
1240	8.065	147.8	A	0.9691
1237	8.086	335.9	A	0.9691
1228	8.146	285.4	A	0.9691
1207	8.287	290.1	A	0.9691
1190	8.404	255.4	A	0.9691
1184	8.443	17.23	A	0.9691
1183	8.456	23.15	A	0.9691
1179	8.482	1.958	A	0.9691
1173	8.528	79.89	A	0.9691
1163	8.597	5.767	A	0.9691
1156	8.647	129.5	A	0.9691
1144	8.741	11.82	A	0.9691
1133	8.823	1.772	A	0.9691
1122	8.913	74.31	A	0.9691
1114	8.974	25.75	A	0.9691
1107	9.036	0.501	A	0.9691
1092	9.156	5.113	A	0.9691
1072	9.327	69.84	A	0.9794
1067	9.37	0.0266	A	0.9794
1057	9.461	34.9	A	0.9794
1053	9.501	27.93	A	0.9794
1045	9.573	94.54	A	0.9794
1042	9.6	41.91	A	0.9794
1003	9.968	110.7	A	0.9794
999.1	10.01	0.0363	A	0.9794
995.9	10.04	0.1853	A	0.9794
994.6	10.05	0.1213	A	0.9794
990.9	10.09	59.07	A	0.9794
989.8	10.1	59.11	A	0.9794
988.2	10.12	2.933	A	0.9794
987.9	10.12	3.589	A	0.9794
984.3	10.16	44.03	A	0.9794
963.2	10.38	0.0272	A	0.9794
956.1	10.46	0.121	A	0.9794
950.7	10.52	0.3121	A	0.9794
949.3	10.53	0.7073	A	0.9794
939.7	10.64	0.3579	A	0.9794
937.9	10.66	0.0126	A	0.9794
933.2	10.72	0.0208	A	0.9794
901.4	11.09	20.05	A	0.9794
879.3	11.37	48.1	A	0.9794
863.9	11.57	8.497	A	0.9794
860.5	11.62	0.0405	A	0.9794
858.7	11.65	0.5368	A	0.9794
855.1	11.69	56.44	A	0.9794
851.9	11.74	0.0558	A	0.9794
845.8	11.82	0.2234	A	0.9794
842.4	11.87	35.6	A	0.9794
829	12.06	4.043	A	0.9794
820.2	12.19	17.28	A	0.9794
815.2	12.27	47.74	A	0.9794
804	12.44	12.45	A	0.9794
772.2	12.95	56.05	A	0.9794
767.6	13.03	17.6	A	0.9794
766.3	13.05	6.721	A	0.9794
763.7	13.09	29.39	A	0.9794
762.5	13.11	4.662	A	0.9794
759.1	13.17	89.99	A	0.9794
747.2	13.38	58.63	A	0.9794
740.8	13.5	3.803	A	0.9794
734.6	13.61	252.9	A	0.9794
733.9	13.63	3.318	A	0.9794
717.4	13.94	0.6144	A	0.9794
712.9	14.03	38.74	A	0.9794
712.2	14.04	3.189	A	0.9794
706.8	14.15	12.35	A	0.9794
697	14.35	113.6	A	0.9794
694.4	14.4	14.07	A	0.9794
692.1	14.45	0.1314	A	0.9794
682.9	14.64	0.3699	A	0.9794
674.1	14.83	0.7115	A	0.9794
666.1	15.01	0.0202	A	0.9794
654.2	15.29	6.711	A	0.9794
642.6	15.56	0.1383	A	0.9794
631.5	15.83	13.19	A	0.9794
628.1	15.92	10.58	A	0.9794
627.3	15.94	48.3	A	0.9794
611.4	16.36	25.4	A	0.9794
602	16.61	13.68	A	0.9794
601.5	16.63	8.732	A	0.9794
595.3	16.8	8.64	A	0.9794
589	16.98	0.0297	A	0.9794
585.8	17.07	0.0036	A	0.9794
568.5	17.59	1.863	A	0.9794
544.3	18.37	0.1615	A	0.9794
539.5	18.54	0.0734	A	0.9794
534	18.73	1.692	A	0.9794
527.4	18.96	6.053	A	0.9794
512.4	19.52	2.103	A	0.9794
511.1	19.57	0.1376	A	0.9794
502.9	19.88	0.267	A	0.9794
482	20.75	0.7385	A	0.9794
469.9	21.28	0.6447	A	0.9794
467.1	21.41	0.543	A	0.9794
462.1	21.64	0.2521	A	0.9794
450.8	22.18	2.446	A	0.9794
446.9	22.38	16.89	A	0.9794
446.2	22.41	2.449	A	0.9794
436.5	22.91	0.3656	A	0.9794
423.8	23.6	7.469	A	0.9794
419.1	23.86	5.805	A	0.9794
412.6	24.24	10.25	A	0.9794
403.6	24.78	53.7	A	0.9794
398.3	25.1	1.328	A	0.9794
395	25.32	9.124	A	0.9794
371.1	26.94	0.112	A	0.9794
311.1	32.14	0.474	A	0.9794
306	32.68	16.54	A	0.9794
302.1	33.1	0.0003	A	0.9794
298.9	33.45	0.2984	A	0.9794
290.4	34.43	0.608	A	0.9794
279.1	35.83	0.344	A	0.9794
277.9	35.99	0.0634	A	0.9794
272.4	36.71	26.23	A	0.9794
267.7	37.36	0.978	A	0.9794
251.9	39.69	0.1904	A	0.9794
209.1	47.83	0.3145	A	0.9794
193.8	51.59	8.822	A	0.9794
167.5	59.7	4.226	A	0.9794
148.8	67.18	2.747	A	0.9794
144.7	69.13	0.2101	A	0.9794
141.3	70.76	12.02	A	0.9794
121.9	82.02	0.0804	A	0.9794
107.6	92.96	2.616	A	0.9794
78.39	127.6	1.956	A	0.9794
67.77	147.6	0.2491	A	0.9794
66.85	149.6	0.072	A	0.9794
64.76	154.4	0.0134	A	0.9794
62.27	160.6	0.0246	A	0.9794
34.58	289.2	0.0098	A	0.9794
29.03	344.5	0.0722	A	0.9794
24.48	408.5	0.2203	A	0.9794
11.84	844.9	0.1622	A	0.9794
4.335	2307	0.0657	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