NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3091	3.235	9.363	A₁	0.9597
3089	3.237	1.466	B₂	0.9597
3088	3.238	0.205	A₁	0.9597
3088	3.238	20.36	B₂	0.9597
3086	3.241	6.474	A₁	0.9597
3086	3.241	2.449	B₂	0.9597
3077	3.25	0.5484	A₁	0.9597
3076	3.251	0.7082	B₂	0.9597
3075	3.252	0.1082	A₁	0.9597
3075	3.252	0.0308	B₂	0.9597
3072	3.255	0.5692	A₁	0.9597
3072	3.255	0.114	B₂	0.9597
3072	3.256	0.1414	A₁	0.9597
3072	3.256	3.794	B₂	0.9597
3071	3.257	1.363	A₁	0.9597
3071	3.257	2.082	B₂	0.9597
3069	3.259	1.13	A₁	0.9597
3069	3.259	0.0482	B₂	0.9597
2911	3.435	0.6482	B₁	0.9597
2891	3.459	22.97	A₁	0.9597
1614	6.195	13.75	A₁	0.9691
1607	6.223	740.6	B₂	0.9691
1606	6.226	10.47	A₁	0.9691
1598	6.258	80.09	A₁	0.9691
1595	6.269	15.83	B₂	0.9691
1593	6.277	144.7	A₁	0.9691
1590	6.288	91.45	B₂	0.9691
1583	6.318	91.33	A₁	0.9691
1573	6.357	102.2	B₂	0.9691
1572	6.361	9.435	A₁	0.9691
1564	6.392	18.28	A₁	0.9691
1558	6.419	0.048	B₂	0.9691
1547	6.463	246.9	B₂	0.9691
1546	6.468	12.12	A₁	0.9691
1543	6.48	82.21	B₂	0.9691
1526	6.553	26.15	A₁	0.9691
1514	6.607	62.04	B₂	0.9691
1504	6.65	108.5	B₂	0.9691
1495	6.691	31.32	B₂	0.9691
1493	6.699	37.66	A₁	0.9691
1484	6.738	11.42	A₁	0.9691
1480	6.755	62.47	A₁	0.9691
1480	6.758	43.49	B₂	0.9691
1467	6.815	39.61	B₂	0.9691
1460	6.849	9.136	A₁	0.9691
1458	6.86	3.144	B₂	0.9691
1446	6.916	1.991	A₁	0.9691
1440	6.945	11.19	B₂	0.9691
1433	6.978	48.68	A₁	0.9691
1433	6.978	35.19	B₂	0.9691
1429	6.996	12.6	A₁	0.9691
1424	7.022	12.75	B₂	0.9691
1421	7.037	2.385	A₁	0.9691
1413	7.078	25.94	B₂	0.9691
1410	7.095	1.817	A₁	0.9691
1402	7.131	2.501	A₁	0.9691
1399	7.149	0.0595	B₂	0.9691
1391	7.187	0.1837	B₂	0.9691
1388	7.205	11.55	A₁	0.9691
1387	7.208	0.3087	B₂	0.9691
1386	7.213	52.02	B₂	0.9691
1385	7.219	3.626	A₁	0.9691
1382	7.234	1.146	A₁	0.9691
1374	7.278	3.755	B₂	0.9691
1373	7.282	37.53	A₁	0.9691
1364	7.333	110.8	A₁	0.9691
1362	7.34	26.19	B₂	0.9691
1360	7.352	102.8	B₂	0.9691
1360	7.353	3.773	A₁	0.9691
1356	7.372	261.9	A₁	0.9691
1341	7.46	0.2579	B₂	0.9691
1333	7.503	39.75	B₂	0.9691
1328	7.531	3.33	A₁	0.9691
1319	7.582	810.3	B₂	0.9691
1317	7.594	2.884	A₁	0.9691
1309	7.642	188.4	B₂	0.9691
1299	7.698	28.79	A₁	0.9691
1282	7.8	46.77	B₂	0.9691
1282	7.802	1.486	A₁	0.9691
1277	7.83	7.803	B₂	0.9691
1273	7.855	7.309	A₁	0.9691
1254	7.977	99.24	A₁	0.9691
1242	8.053	76.34	B₂	0.9691
1231	8.122	0.5443	B₂	0.9691
1221	8.188	0.7462	A₁	0.9691
1213	8.242	55.48	A₁	0.9691
1211	8.26	28.7	B₂	0.9691
1197	8.355	53.53	B₂	0.9691
1196	8.363	1.72	A₁	0.9691
1187	8.427	84.27	B₂	0.9691
1185	8.436	91.76	A₁	0.9691
1181	8.469	12.97	A₁	0.9691
1181	8.471	0	A₂	0.9691
1177	8.499	57.12	A₁	0.9691
1175	8.512	0.001	B₂	0.9691
1160	8.618	133.2	B₂	0.9691
1157	8.645	17.52	B₂	0.9691
1153	8.669	5.113	A₁	0.9691
1145	8.73	10.17	B₂	0.9691
1133	8.823	19.07	B₂	0.9691
1121	8.923	3.898	A₁	0.9691
1115	8.967	15.38	A₁	0.9691
1100	9.092	2.699	B₂	0.9691
1081	9.252	5.29	A₁	0.9691
1078	9.276	0.4274	B₂	0.9794
1039	9.625	22.72	A₁	0.9794
1026	9.745	2.71	A₁	0.9794
1006	9.942	0.0109	B₂	0.9794
988.8	10.11	0.1965	B₁	0.9794
988.7	10.11	24.89	B₂	0.9794
985.1	10.15	0.878	A₁	0.9794
982.4	10.18	0.3357	B₁	0.9794
981.6	10.19	0	A₂	0.9794
978	10.22	0.3929	B₁	0.9794
977.6	10.23	0	A₂	0.9794
976.1	10.24	0	A₂	0.9794
975.1	10.26	2.172	A₁	0.9794
943	10.6	0.4642	B₂	0.9794
934.5	10.7	101.9	B₁	0.9794
929.8	10.75	0	A₂	0.9794
918.9	10.88	51.18	B₁	0.9794
910	10.99	0	A₂	0.9794
901.6	11.09	0.9056	B₂	0.9794
900.3	11.11	3.982	B₁	0.9794
890	11.24	3.834	A₁	0.9794
888.1	11.26	1.693	B₁	0.9794
884	11.31	0	A₂	0.9794
859.1	11.64	8.922	A₁	0.9794
853.5	11.72	36.9	B₁	0.9794
833.6	12	0	A₂	0.9794
830.8	12.04	1.207	B₂	0.9794
826.6	12.1	0.8081	B₂	0.9794
821.5	12.17	1.642	B₁	0.9794
820.3	12.19	0.5442	A₁	0.9794
806.6	12.4	0	A₂	0.9794
805.5	12.41	1.041	B₂	0.9794
802.2	12.47	32.34	B₁	0.9794
800.5	12.49	1.046	A₁	0.9794
798.5	12.52	0	A₂	0.9794
769.2	13	11.8	A₁	0.9794
759.7	13.16	0.2345	B₂	0.9794
753.4	13.27	0.231	B₂	0.9794
748.9	13.35	0.0118	B₁	0.9794
746.2	13.4	0	A₂	0.9794
745.5	13.41	0.0613	B₁	0.9794
734.3	13.62	0	A₂	0.9794
727.1	13.75	3.108	A₁	0.9794
720.2	13.88	7.596	B₁	0.9794
715.8	13.97	0	A₂	0.9794
714.5	14	0.4037	B₂	0.9794
708.2	14.12	0.2735	B₁	0.9794
699.6	14.29	0.1417	A₁	0.9794
694.5	14.4	0	A₂	0.9794
684.1	14.62	0.2917	B₁	0.9794
676.3	14.79	1.895	A₁	0.9794
659.4	15.17	0.0059	B₁	0.9794
655.9	15.25	0	A₂	0.9794
647.6	15.44	0.192	B₂	0.9794
644.1	15.53	3.264	B₂	0.9794
636.4	15.71	0.8114	A₁	0.9794
621.5	16.09	1.764	A₁	0.9794
613.5	16.3	2.012	B₂	0.9794
611	16.37	5.205	B₁	0.9794
609.3	16.41	0	A₂	0.9794
609.2	16.41	4.34	A₁	0.9794
602.3	16.6	0	A₂	0.9794
600.6	16.65	0.4404	B₁	0.9794
594.6	16.82	1.132	B₁	0.9794
593.6	16.85	0	A₂	0.9794
587.7	17.02	0.4997	B₂	0.9794
587.3	17.03	0.4854	B₁	0.9794
583.5	17.14	0.3736	A₁	0.9794
571.9	17.49	0	A₂	0.9794
565.8	17.67	10.64	B₁	0.9794
561.1	17.82	0	A₂	0.9794
560.1	17.85	0.2475	B₂	0.9794
557	17.95	6.85	B₁	0.9794
551.7	18.12	1.258	B₂	0.9794
540.5	18.5	4.795	A₁	0.9794
532.8	18.77	0	A₂	0.9794
531	18.83	0.1432	B₁	0.9794
530.4	18.86	0.5825	B₁	0.9794
530	18.87	6.21	A₁	0.9794
521.6	19.17	0.1268	B₂	0.9794
510	19.61	0.0679	B₂	0.9794
481.6	20.76	0.2023	B₂	0.9794
480.6	20.81	17.45	A₁	0.9794
478.2	20.91	0	A₂	0.9794
471.5	21.21	0.1538	A₁	0.9794
462.5	21.62	3.614	B₂	0.9794
456.4	21.91	0.107	B₁	0.9794
441.3	22.66	0	A₂	0.9794
440.2	22.72	0.382	A₁	0.9794
419.8	23.82	0.1802	B₁	0.9794
414.2	24.15	0.1342	B₂	0.9794
411	24.33	0.0794	B₁	0.9794
397.8	25.14	0.0515	A₁	0.9794
391.5	25.54	0	A₂	0.9794
390	25.64	0	A₂	0.9794
389.2	25.69	1.523	B₁	0.9794
372.7	26.83	0.015	B₁	0.9794
369	27.1	4.034	A₁	0.9794
358.4	27.9	0	A₂	0.9794
347.7	28.76	0.9368	B₁	0.9794
341.5	29.29	0.1388	B₂	0.9794
322.5	31.01	0	A₂	0.9794
322.4	31.02	0.1028	B₂	0.9794
307.6	32.51	0.4042	A₁	0.9794
304	32.9	0.2533	B₁	0.9794
290.6	34.41	0	A₂	0.9794
274.3	36.46	0.8899	B₁	0.9794
269.4	37.12	5.176	A₁	0.9794
253.3	39.47	5.489	B₁	0.9794
247.7	40.37	0	A₂	0.9794
241.3	41.44	0.0441	B₂	0.9794
231.1	43.26	0.0048	A₁	0.9794
225.9	44.27	0	A₂	0.9794
223.3	44.77	3.008	B₁	0.9794
217	46.09	3.595	B₂	0.9794
188	53.19	3.268	B₁	0.9794
186.1	53.73	0	A₂	0.9794
163.3	61.24	0.0361	B₁	0.9794
132.5	75.49	0.0427	B₁	0.9794
130	76.91	0	A₂	0.9794
118.5	84.35	0	A₂	0.9794
98.91	101.1	0.5536	B₁	0.9794
80.08	124.9	2.806	B₁	0.9794
69.22	144.5	0	A₂	0.9794
49.75	201	4.018	B₁	0.9794
37.3	268.1	0	A₂	0.9794
31.48	317.7	0.9823	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