NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3110	3.215	33.37	A₁	0.9597
3109	3.217	16.03	B₂	0.9597
3094	3.233	1.009	A₁	0.9597
3090	3.236	0.0143	B₂	0.9597
3083	3.243	23.04	A₁	0.9597
3082	3.245	37.24	A₁	0.9597
3081	3.245	67.86	B₂	0.9597
3081	3.246	13.61	A₁	0.9597
3081	3.246	21.18	B₂	0.9597
3081	3.246	8.902	A₁	0.9597
3072	3.255	0.5256	B₂	0.9597
3067	3.26	0.6692	B₂	0.9597
3067	3.261	1.583	A₁	0.9597
3066	3.261	4.767	B₂	0.9597
3066	3.262	2.795	A₁	0.9597
3066	3.262	0.6751	B₂	0.9597
3063	3.265	12.46	A₁	0.9597
3063	3.265	5.753	B₂	0.9597
3062	3.266	0.0801	A₁	0.9597
3062	3.266	11.37	B₂	0.9597
1617	6.184	4.333	A₁	0.9691
1611	6.208	6.058	B₂	0.9691
1610	6.212	12.47	A₁	0.9691
1597	6.261	42.35	B₂	0.9691
1596	6.267	23.72	A₁	0.9691
1595	6.271	4.577	B₂	0.9691
1587	6.301	927.9	B₂	0.9691
1583	6.318	23.77	A₁	0.9691
1573	6.357	1.146	B₂	0.9691
1572	6.359	8.729	A₁	0.9691
1566	6.384	3.606	B₂	0.9691
1560	6.408	7.86	A₁	0.9691
1557	6.422	0.4765	A₁	0.9691
1548	6.46	0.1962	B₂	0.9691
1519	6.581	38.78	A₁	0.9691
1510	6.623	23.99	A₁	0.9691
1508	6.633	3.494	B₂	0.9691
1503	6.653	127.7	B₂	0.9691
1503	6.653	36.25	A₁	0.9691
1488	6.72	88.68	B₂	0.9691
1483	6.744	0.0023	A₁	0.9691
1471	6.796	31.49	B₂	0.9691
1471	6.797	22.06	A₁	0.9691
1463	6.836	4.011	B₂	0.9691
1459	6.854	29.21	B₂	0.9691
1458	6.86	9.286	A₁	0.9691
1453	6.881	11.71	A₁	0.9691
1445	6.92	9.058	B₂	0.9691
1443	6.931	56.56	B₂	0.9691
1434	6.974	23.13	B₂	0.9691
1432	6.981	6.895	A₁	0.9691
1423	7.03	9.866	A₁	0.9691
1412	7.081	1.472	B₂	0.9691
1409	7.096	6.883	A₁	0.9691
1405	7.117	0.0659	A₁	0.9691
1401	7.138	1.395	B₂	0.9691
1400	7.143	0.4618	A₁	0.9691
1398	7.155	0.4828	B₂	0.9691
1391	7.189	6.843	B₂	0.9691
1390	7.196	20.26	A₁	0.9691
1388	7.205	4.386	A₁	0.9691
1381	7.239	8.537	B₂	0.9691
1375	7.275	1.592	A₁	0.9691
1372	7.289	75.96	B₂	0.9691
1360	7.355	25.11	A₁	0.9691
1358	7.362	106.7	B₂	0.9691
1356	7.375	10.46	A₁	0.9691
1345	7.437	72.14	A₁	0.9691
1335	7.488	17.71	B₂	0.9691
1323	7.559	288.2	A₁	0.9691
1314	7.611	8.519	B₂	0.9691
1310	7.635	56.1	A₁	0.9691
1301	7.686	0.4061	A₁	0.9691
1297	7.711	34.66	B₂	0.9691
1284	7.788	0.0317	B₂	0.9691
1281	7.806	1.542	A₁	0.9691
1277	7.834	102.8	B₂	0.9691
1276	7.837	11.68	A₁	0.9691
1274	7.849	2.024	A₁	0.9691
1263	7.92	0.6943	A₁	0.9691
1258	7.95	185.5	B₂	0.9691
1251	7.993	40.34	B₂	0.9691
1248	8.013	57.61	A₁	0.9691
1222	8.182	0.3998	B₂	0.9691
1211	8.258	17.56	A₁	0.9691
1208	8.28	8.676	B₂	0.9691
1194	8.376	0.7992	A₁	0.9691
1191	8.398	40.84	B₂	0.9691
1183	8.452	85.67	A₁	0.9691
1174	8.517	1.592	A₁	0.9691
1165	8.586	40.77	A₁	0.9691
1163	8.596	0.7584	B₂	0.9691
1158	8.634	14.4	B₂	0.9691
1155	8.655	31.66	A₁	0.9691
1139	8.782	0.3135	A₁	0.9691
1133	8.825	10.52	B₂	0.9691
1120	8.931	1.385	A₁	0.9691
1103	9.068	3.013	B₂	0.9691
1102	9.072	1.945	A₁	0.9691
1086	9.208	9.766	B₂	0.9691
1071	9.336	2.084	A₁	0.9794
1059	9.439	4.848	A₁	0.9794
1053	9.497	32.24	B₂	0.9794
1048	9.545	62.66	B₂	0.9794
1021	9.799	16.23	A₁	0.9794
997.9	10.02	18.9	B₂	0.9794
990.4	10.1	0.0083	B₂	0.9794
989.6	10.11	19.23	A₁	0.9794
989.4	10.11	3.753	B₂	0.9794
974.1	10.27	0	A₂	0.9794
970.6	10.3	0	A₂	0.9794
966.8	10.34	0.0044	B₁	0.9794
966	10.35	0	A₂	0.9794
962.6	10.39	0.0829	B₁	0.9794
962.3	10.39	0	A₂	0.9794
930.3	10.75	5.073	B₁	0.9794
917.4	10.9	1.734	B₂	0.9794
910.6	10.98	0.0021	A₁	0.9794
905.4	11.05	138.5	B₁	0.9794
902.4	11.08	0	A₂	0.9794
894.4	11.18	2.63	B₁	0.9794
886.6	11.28	0	A₂	0.9794
875.9	11.42	0	A₂	0.9794
865.8	11.55	34.45	B₁	0.9794
855.9	11.68	3.859	B₂	0.9794
851.9	11.74	0	A₂	0.9794
850.9	11.75	0.0597	B₂	0.9794
832	12.02	12.76	A₁	0.9794
830.1	12.05	0.7745	A₁	0.9794
828	12.08	1.426	B₂	0.9794
824.6	12.13	0.7518	B₁	0.9794
820.4	12.19	0.2209	A₁	0.9794
817.5	12.23	0	A₂	0.9794
805.5	12.41	1.577	B₁	0.9794
801.6	12.48	0	A₂	0.9794
791.9	12.63	0.3562	A₁	0.9794
791.2	12.64	30.01	B₁	0.9794
776.2	12.88	2.862	B₂	0.9794
757.9	13.19	35.66	B₁	0.9794
748.9	13.35	0	A₂	0.9794
748	13.37	0.7346	B₂	0.9794
739.7	13.52	0	A₂	0.9794
737.1	13.57	0	A₂	0.9794
736.7	13.57	0.0343	B₁	0.9794
732.2	13.66	0.0003	A₁	0.9794
729.3	13.71	0.0957	B₁	0.9794
727.9	13.74	0	A₂	0.9794
720.6	13.88	0.1529	B₂	0.9794
704.1	14.2	4.513	B₁	0.9794
689.7	14.5	0	A₂	0.9794
684.5	14.61	1.157	B₂	0.9794
677.3	14.77	4.805	B₁	0.9794
674.2	14.83	0	A₂	0.9794
652.5	15.32	1.377	B₂	0.9794
647.3	15.45	0.1175	A₁	0.9794
645.4	15.49	0.2106	A₁	0.9794
642.2	15.57	0.5185	B₂	0.9794
637.3	15.69	5.967	B₁	0.9794
635.5	15.74	5.233	A₁	0.9794
619.3	16.15	2.88	A₁	0.9794
619	16.15	0	A₂	0.9794
608	16.45	2.322	A₁	0.9794
607.3	16.47	0.0007	B₂	0.9794
600.9	16.64	1.206	B₁	0.9794
598.4	16.71	0	A₂	0.9794
597	16.75	0.1415	B₁	0.9794
593.7	16.84	0	A₂	0.9794
585.6	17.08	4.898	A₁	0.9794
581.7	17.19	0	A₂	0.9794
580.3	17.23	0.0004	B₁	0.9794
571.4	17.5	1.619	B₂	0.9794
567	17.64	0	A₂	0.9794
565.1	17.7	7.87	B₁	0.9794
564.3	17.72	0.2054	B₂	0.9794
559.5	17.87	0	A₂	0.9794
557.9	17.92	4.481	B₁	0.9794
548.3	18.24	0.4343	B₂	0.9794
536	18.66	0	A₂	0.9794
532.6	18.78	0.1941	A₁	0.9794
527.9	18.94	0.6564	B₁	0.9794
524.2	19.08	0.021	A₁	0.9794
509.9	19.61	0.0059	B₂	0.9794
486.3	20.56	0.215	B₂	0.9794
483.2	20.7	4.231	A₁	0.9794
475.6	21.03	0.4497	B₂	0.9794
466.1	21.45	0	A₂	0.9794
461.2	21.68	2.892	B₁	0.9794
450.3	22.21	0	A₂	0.9794
438.5	22.8	0.1289	B₁	0.9794
432.7	23.11	0.2483	B₂	0.9794
426.8	23.43	0.6442	A₁	0.9794
417.1	23.97	0.3633	B₂	0.9794
395.1	25.31	0	A₂	0.9794
388.9	25.71	0.0028	B₁	0.9794
384.7	25.99	0	A₂	0.9794
376.7	26.54	0.1491	B₁	0.9794
370.9	26.96	1.226	B₂	0.9794
369.7	27.05	0.0828	A₁	0.9794
369.5	27.06	0	A₂	0.9794
360.8	27.72	0	A₂	0.9794
341.9	29.25	0.0449	B₁	0.9794
331.5	30.17	0.2568	A₁	0.9794
320.7	31.18	0	A₂	0.9794
314.8	31.77	0	A₂	0.9794
298.5	33.5	1.236	A₁	0.9794
297.6	33.6	0.0459	B₁	0.9794
287.5	34.78	0.3339	B₂	0.9794
280.1	35.71	1.174	B₁	0.9794
263.2	37.99	7.411	A₁	0.9794
254.2	39.33	0.3629	B₁	0.9794
230.8	43.32	0	A₂	0.9794
229.4	43.6	3.508	B₂	0.9794
228.5	43.76	2.772	B₁	0.9794
225.5	44.34	0	A₂	0.9794
224.2	44.6	0.1282	A₁	0.9794
208.8	47.88	0.428	B₁	0.9794
171.6	58.29	0.6519	B₁	0.9794
168.8	59.25	0.3567	B₂	0.9794
154.2	64.84	0	A₂	0.9794
131.9	75.81	0.0695	B₁	0.9794
127.5	78.45	0	A₂	0.9794
106.3	94.1	0	A₂	0.9794
96.21	103.9	0.017	B₁	0.9794
63.95	156.4	0	A₂	0.9794
56.91	175.7	0.9293	B₁	0.9794
50.4	198.4	2.772	B₁	0.9794
37.29	268.1	0	A₂	0.9794
21.09	474.3	0.0147	B₁	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