NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3146	3.179	12.08	A	0.9597
3136	3.188	16.69	A	0.9597
3125	3.2	10.03	A	0.9597
3114	3.211	58.8	A	0.9597
3110	3.215	39.65	A	0.9597
3109	3.216	29.68	A	0.9597
3108	3.217	53.49	A	0.9597
3106	3.219	3.771	A	0.9597
3096	3.23	15.36	A	0.9597
3094	3.232	10.27	A	0.9597
3093	3.233	2.073	A	0.9597
3092	3.234	10.82	A	0.9597
3092	3.234	6.057	A	0.9597
3089	3.237	4.499	A	0.9597
3088	3.238	0.572	A	0.9597
3084	3.242	2.497	A	0.9597
3083	3.244	8.576	A	0.9597
3074	3.253	36.95	A	0.9597
3073	3.254	29.13	A	0.9597
3073	3.255	47.51	A	0.9597
3072	3.255	34.51	A	0.9597
3063	3.265	22.67	A	0.9597
3059	3.269	0.7733	A	0.9597
3059	3.269	1.347	A	0.9597
3059	3.269	0.7455	A	0.9597
3058	3.27	0.4348	A	0.9597
1619	6.178	0.0424	A	0.9691
1616	6.19	0.3281	A	0.9691
1615	6.192	0.1541	A	0.9691
1612	6.203	0.9254	A	0.9691
1611	6.207	1.056	A	0.9691
1607	6.222	0.3318	A	0.9691
1602	6.243	12.66	A	0.9691
1601	6.245	2.6	A	0.9691
1593	6.277	0.8202	A	0.9691
1590	6.291	0.6815	A	0.9691
1583	6.316	0.2543	A	0.9691
1581	6.325	1.072	A	0.9691
1575	6.347	0.4367	A	0.9691
1570	6.371	1.953	A	0.9691
1559	6.416	2.13	A	0.9691
1547	6.464	2.649	A	0.9691
1540	6.494	7.383	A	0.9691
1525	6.559	10.02	A	0.9691
1510	6.622	15.14	A	0.9691
1500	6.668	19.49	A	0.9691
1496	6.684	3.608	A	0.9691
1490	6.711	19.53	A	0.9691
1476	6.777	14.46	A	0.9691
1468	6.81	18.02	A	0.9691
1464	6.831	3.674	A	0.9691
1462	6.839	0.5667	A	0.9691
1457	6.865	0.4804	A	0.9691
1451	6.894	15.02	A	0.9691
1442	6.937	5.986	A	0.9691
1436	6.962	46.44	A	0.9691
1427	7.009	2.803	A	0.9691
1418	7.054	9.63	A	0.9691
1409	7.095	4.154	A	0.9691
1387	7.212	24.6	A	0.9691
1379	7.249	17.57	A	0.9691
1370	7.297	15.9	A	0.9691
1361	7.346	9.467	A	0.9691
1356	7.375	1.97	A	0.9691
1354	7.385	1.035	A	0.9691
1344	7.442	0.083	A	0.9691
1337	7.481	2.326	A	0.9691
1335	7.491	0.0038	A	0.9691
1333	7.503	3.488	A	0.9691
1331	7.512	0.8498	A	0.9691
1328	7.532	0.5135	A	0.9691
1322	7.563	0.7354	A	0.9691
1319	7.58	6.851	A	0.9691
1310	7.632	1.338	A	0.9691
1306	7.654	1.339	A	0.9691
1301	7.685	4.778	A	0.9691
1299	7.696	2.655	A	0.9691
1288	7.761	0.0202	A	0.9691
1281	7.806	0.7163	A	0.9691
1270	7.872	0.8115	A	0.9691
1262	7.923	1.394	A	0.9691
1255	7.967	7.589	A	0.9691
1255	7.968	3.058	A	0.9691
1243	8.047	0.7167	A	0.9691
1241	8.061	0.8251	A	0.9691
1235	8.099	0.6112	A	0.9691
1233	8.111	1.857	A	0.9691
1220	8.199	1.167	A	0.9691
1214	8.24	1.758	A	0.9691
1212	8.253	0.4825	A	0.9691
1180	8.478	0.5502	A	0.9691
1177	8.496	2.548	A	0.9691
1173	8.523	3.127	A	0.9691
1170	8.549	0.8138	A	0.9691
1167	8.57	0.1175	A	0.9691
1165	8.58	0.2051	A	0.9691
1153	8.671	0.7859	A	0.9691
1135	8.808	0.1311	A	0.9691
1132	8.835	0.2732	A	0.9691
1130	8.848	0.1339	A	0.9691
1113	8.989	1.392	A	0.9691
1107	9.034	0.0338	A	0.9691
1094	9.145	1.096	A	0.9691
1081	9.248	0.2009	A	0.9691
1081	9.255	3.324	A	0.9794
1074	9.31	3.774	A	0.9794
1068	9.361	0.5339	A	0.9794
1064	9.396	6.546	A	0.9794
1060	9.433	3.305	A	0.9794
1051	9.516	1.629	A	0.9794
1039	9.627	1.096	A	0.9794
1007	9.929	0.7265	A	0.9794
1006	9.941	0.1628	A	0.9794
998.8	10.01	1.142	A	0.9794
990.5	10.1	0.0322	A	0.9794
958.8	10.43	0.0008	A	0.9794
957.6	10.44	0.0012	A	0.9794
956.3	10.46	0.0051	A	0.9794
952.9	10.49	0.0033	A	0.9794
940.5	10.63	0.2288	A	0.9794
923.8	10.82	0.1821	A	0.9794
919.9	10.87	2.072	A	0.9794
918.5	10.89	0.2567	A	0.9794
913.8	10.94	0.3988	A	0.9794
908	11.01	0.0124	A	0.9794
905.3	11.05	0.3514	A	0.9794
904.7	11.05	0.0438	A	0.9794
895.5	11.17	0.4775	A	0.9794
893.6	11.19	0.8344	A	0.9794
864.3	11.57	0.1897	A	0.9794
853	11.72	3.239	A	0.9794
852.1	11.74	1.098	A	0.9794
847.4	11.8	0.2379	A	0.9794
845.1	11.83	0.039	A	0.9794
841.4	11.88	0.3628	A	0.9794
836.9	11.95	0.6609	A	0.9794
819.7	12.2	26.25	A	0.9794
813.5	12.29	2.681	A	0.9794
806.1	12.41	0.1385	A	0.9794
798.3	12.53	52.93	A	0.9794
796.4	12.56	0.0998	A	0.9794
790.4	12.65	0.7597	A	0.9794
781.1	12.8	5.267	A	0.9794
777.2	12.87	6.512	A	0.9794
766.5	13.05	0.2957	A	0.9794
765.8	13.06	2.775	A	0.9794
758.4	13.19	0.5466	A	0.9794
755.1	13.24	28.17	A	0.9794
753.9	13.27	108.7	A	0.9794
753.4	13.27	0.5632	A	0.9794
751.1	13.31	15.54	A	0.9794
739.9	13.51	17.89	A	0.9794
738.1	13.55	1.104	A	0.9794
733.4	13.64	1.08	A	0.9794
730.9	13.68	5.727	A	0.9794
728	13.74	0.4811	A	0.9794
715	13.99	2.56	A	0.9794
712.5	14.04	11.9	A	0.9794
711.1	14.06	4.176	A	0.9794
702.7	14.23	0.4392	A	0.9794
694	14.41	0.1512	A	0.9794
688	14.53	0.4503	A	0.9794
676.4	14.79	0.1007	A	0.9794
674.2	14.83	5.394	A	0.9794
657.7	15.2	0.9212	A	0.9794
653.9	15.29	0.6768	A	0.9794
650.4	15.38	0.0448	A	0.9794
638.8	15.65	3.57	A	0.9794
631.6	15.83	2.421	A	0.9794
626.1	15.97	1.045	A	0.9794
619.9	16.13	2.359	A	0.9794
617.5	16.2	3.228	A	0.9794
615.9	16.24	0.2989	A	0.9794
608.3	16.44	0.2785	A	0.9794
605	16.53	4.351	A	0.9794
596.5	16.76	3.324	A	0.9794
577.3	17.32	0.1184	A	0.9794
570	17.54	0.2622	A	0.9794
564.9	17.7	2.513	A	0.9794
554.8	18.03	0.0035	A	0.9794
551.7	18.13	0.2794	A	0.9794
545	18.35	0.0452	A	0.9794
538.3	18.58	2.205	A	0.9794
527.8	18.95	5.687	A	0.9794
517.7	19.32	0.4429	A	0.9794
514.5	19.44	2.241	A	0.9794
503.1	19.88	0.8092	A	0.9794
487.3	20.52	0.0931	A	0.9794
479.5	20.86	0.2746	A	0.9794
477	20.96	2.842	A	0.9794
461.9	21.65	0.8097	A	0.9794
453.8	22.03	1.81	A	0.9794
449.8	22.23	1.062	A	0.9794
446.6	22.39	1.984	A	0.9794
441.7	22.64	0.6357	A	0.9794
432.4	23.13	1.354	A	0.9794
425.7	23.49	2.68	A	0.9794
417.1	23.98	0.412	A	0.9794
405.4	24.67	0.5349	A	0.9794
404.4	24.73	1.066	A	0.9794
391.8	25.52	0.2713	A	0.9794
369.6	27.06	0.5357	A	0.9794
366.3	27.3	0.1141	A	0.9794
342.8	29.17	0.7685	A	0.9794
333.2	30.01	0.2398	A	0.9794
308.9	32.37	0.024	A	0.9794
305.6	32.72	0.0326	A	0.9794
299	33.45	0.1217	A	0.9794
292.5	34.19	0.2303	A	0.9794
278.1	35.96	0.0612	A	0.9794
273.4	36.58	0.0241	A	0.9794
272.4	36.71	0.0213	A	0.9794
259.9	38.47	0.069	A	0.9794
233.8	42.78	0.0453	A	0.9794
213.5	46.83	0.0219	A	0.9794
185.7	53.85	0.259	A	0.9794
174.7	57.23	0.1865	A	0.9794
162.9	61.38	0.0608	A	0.9794
151.4	66.06	0.9129	A	0.9794
136.7	73.18	0.9053	A	0.9794
135.8	73.62	0.0787	A	0.9794
134.1	74.57	0.1057	A	0.9794
108.2	92.4	0.2722	A	0.9794
92.06	108.6	0.0126	A	0.9794
76.63	130.5	0.2827	A	0.9794
69.81	143.2	0.0181	A	0.9794
67.65	147.8	0.227	A	0.9794
60.05	166.5	0.039	A	0.9794
49.45	202.2	0.2818	A	0.9794
39.18	255.2	0.0031	A	0.9794
29.62	337.6	0.0616	A	0.9794
18.22	548.8	0.0519	A	0.9794
8.343	1199	0.0001	A	0.9794
6.856	1459	0.0001	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