NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3106	3.22	0.5879	A₁	0.9597
3106	3.22	29.07	B₂	0.9597
3093	3.233	13.15	A₁	0.9597
3093	3.233	41.46	B₂	0.9597
3088	3.239	0.5541	A₁	0.9597
3088	3.239	1.087	B₂	0.9597
3080	3.247	52.61	A₁	0.9597
3080	3.247	15.88	B₂	0.9597
3075	3.252	9.19	A₁	0.9597
3075	3.253	1.817	B₂	0.9597
3071	3.256	12.36	A₁	0.9597
3070	3.258	14.35	B₂	0.9597
3069	3.258	2.63	A₁	0.9597
3069	3.259	4.476	A₁	0.9597
3069	3.259	16.41	B₂	0.9597
3066	3.261	5.403	B₂	0.9597
3065	3.263	1.555	A₁	0.9597
3065	3.263	3.976	A₁	0.9597
3064	3.264	0.118	B₂	0.9597
3061	3.267	5.424	A₁	0.9597
1628	6.144	37.19	A₁	0.9691
1615	6.194	86.89	B₂	0.9691
1601	6.248	40.76	B₂	0.9691
1600	6.25	5.008	A₁	0.9691
1592	6.28	64.24	B₂	0.9691
1587	6.3	37.81	A₁	0.9691
1574	6.354	5.332	A₁	0.9691
1574	6.355	69.47	B₂	0.9691
1566	6.384	111.2	A₁	0.9691
1562	6.402	125.5	B₂	0.9691
1559	6.416	0.7705	A₁	0.9691
1553	6.441	23	B₂	0.9691
1545	6.474	26.3	A₁	0.9691
1542	6.485	17.08	B₂	0.9691
1537	6.506	16.24	A₁	0.9691
1525	6.556	2.89	B₂	0.9691
1516	6.598	6.822	A₁	0.9691
1505	6.647	5.723	B₂	0.9691
1493	6.697	0.1435	B₂	0.9691
1487	6.723	0.1837	A₁	0.9691
1479	6.762	102.3	B₂	0.9691
1476	6.773	0.9041	A₁	0.9691
1465	6.825	3.558	A₁	0.9691
1460	6.851	80.67	B₂	0.9691
1459	6.856	9.179	A₁	0.9691
1447	6.909	0.4952	A₁	0.9691
1439	6.949	8.917	B₂	0.9691
1437	6.959	1.355	A₁	0.9691
1432	6.981	6.593	B₂	0.9691
1423	7.028	0.0223	B₂	0.9691
1421	7.037	35.33	B₂	0.9691
1417	7.058	10.42	A₁	0.9691
1416	7.061	0.4563	B₂	0.9691
1399	7.148	7.873	A₁	0.9691
1399	7.149	0.4175	B₂	0.9691
1393	7.178	3.202	B₂	0.9691
1389	7.199	0.5784	A₁	0.9691
1381	7.241	0.4818	B₂	0.9691
1377	7.264	13.17	B₂	0.9691
1375	7.272	9.805	A₁	0.9691
1372	7.291	0.0003	A₁	0.9691
1364	7.331	5.513	B₂	0.9691
1363	7.338	0.6688	A₁	0.9691
1358	7.364	0.591	A₁	0.9691
1355	7.382	30.99	B₂	0.9691
1345	7.433	1.488	A₁	0.9691
1341	7.457	150.4	B₂	0.9691
1326	7.544	17.65	A₁	0.9691
1324	7.554	258.9	B₂	0.9691
1320	7.574	223.4	B₂	0.9691
1312	7.621	356.6	A₁	0.9691
1301	7.688	0.015	B₂	0.9691
1296	7.717	25.15	A₁	0.9691
1292	7.743	137.2	A₁	0.9691
1286	7.775	13.9	A₁	0.9691
1283	7.794	90	B₂	0.9691
1262	7.927	2.418	A₁	0.9691
1251	7.992	8.681	B₂	0.9691
1247	8.017	69.65	B₂	0.9691
1239	8.072	48.19	A₁	0.9691
1229	8.139	120.3	B₂	0.9691
1211	8.257	38.23	A₁	0.9691
1207	8.283	8.675	B₂	0.9691
1202	8.321	54.12	A₁	0.9691
1194	8.378	1.75	A₁	0.9691
1192	8.392	12.9	B₂	0.9691
1183	8.45	27.68	B₂	0.9691
1181	8.466	1.662	B₂	0.9691
1176	8.505	12.71	A₁	0.9691
1171	8.539	2.444	B₂	0.9691
1169	8.557	11.38	B₂	0.9691
1168	8.562	8.332	A₁	0.9691
1149	8.7	5.05	B₂	0.9691
1142	8.755	4.741	A₁	0.9691
1123	8.903	1.475	A₁	0.9691
1104	9.062	8.332	B₂	0.9691
1101	9.081	0.0296	A₁	0.9691
1086	9.21	2.845	B₂	0.9691
1083	9.23	3.033	A₁	0.9691
1074	9.311	3.207	B₂	0.9794
1073	9.322	10.28	A₁	0.9794
1057	9.465	0.0441	B₂	0.9794
1036	9.648	0.0507	A₁	0.9794
991	10.09	6.08	B₂	0.9794
978.1	10.22	6.322	A₁	0.9794
974.1	10.27	1.254	B₁	0.9794
974.1	10.27	0	A₂	0.9794
970.3	10.31	14.82	B₂	0.9794
968.9	10.32	0.0608	B₁	0.9794
965.6	10.36	0	A₂	0.9794
943.2	10.6	1.553	B₁	0.9794
942.4	10.61	0	A₂	0.9794
939.1	10.65	0.5925	A₁	0.9794
917.7	10.9	1.594	B₁	0.9794
917.3	10.9	0	A₂	0.9794
895.2	11.17	66.01	B₁	0.9794
888.1	11.26	1.728	A₁	0.9794
886.3	11.28	85.29	B₁	0.9794
883.3	11.32	0	A₂	0.9794
878.8	11.38	0.1427	A₁	0.9794
870.7	11.48	61.75	B₂	0.9794
866.7	11.54	3.021	B₁	0.9794
853.2	11.72	0	A₂	0.9794
851.8	11.74	8.391	B₂	0.9794
841.8	11.88	3.421	B₂	0.9794
841.8	11.88	0	A₂	0.9794
832	12.02	43.23	B₁	0.9794
808.5	12.37	5.736	B₁	0.9794
805.4	12.42	0.2865	A₁	0.9794
799.4	12.51	0	A₂	0.9794
787.4	12.7	0.1129	B₁	0.9794
786.2	12.72	0	A₂	0.9794
783.3	12.77	1.614	A₁	0.9794
778.6	12.84	16.45	B₁	0.9794
776.6	12.88	5.53	A₁	0.9794
766.6	13.04	2.916	B₂	0.9794
764.9	13.07	24.19	B₂	0.9794
757.3	13.2	1.162	B₁	0.9794
757.3	13.2	0	A₂	0.9794
742	13.48	0.263	A₁	0.9794
735.9	13.59	21.4	B₁	0.9794
734.7	13.61	0	A₂	0.9794
721.1	13.87	1.871	B₁	0.9794
718.4	13.92	51.74	B₂	0.9794
704.1	14.2	0.5737	B₁	0.9794
692.6	14.44	0	A₂	0.9794
686.3	14.57	1.547	B₂	0.9794
685	14.6	0	A₂	0.9794
683.5	14.63	2.075	A₁	0.9794
678.5	14.74	7.316	B₁	0.9794
677.9	14.75	1.563	B₂	0.9794
672.2	14.88	0	A₂	0.9794
638.4	15.66	5.278	A₁	0.9794
629.8	15.88	3.542	A₁	0.9794
626.1	15.97	0	A₂	0.9794
624.2	16.02	2.409	B₁	0.9794
608	16.45	2.267	B₂	0.9794
606.2	16.5	0.8928	A₁	0.9794
604.3	16.55	0	B₁	0.9794
601.6	16.62	0	A₂	0.9794
598	16.72	0.0063	B₁	0.9794
591.5	16.91	0.4171	B₂	0.9794
585	17.09	0	A₂	0.9794
583.9	17.13	0.1119	A₁	0.9794
583.6	17.14	0.7969	B₁	0.9794
578.6	17.28	1.305	A₁	0.9794
567.5	17.62	8.583	B₁	0.9794
566.3	17.66	0.063	B₂	0.9794
566	17.67	0	A₂	0.9794
557	17.95	4.144	B₁	0.9794
547.6	18.26	0	A₂	0.9794
547.1	18.28	0.6064	B₂	0.9794
543.1	18.41	0.0905	B₂	0.9794
535.6	18.67	0.1439	A₁	0.9794
529.9	18.87	0.0938	B₁	0.9794
525.5	19.03	4.023	A₁	0.9794
523.6	19.1	0	A₂	0.9794
509.3	19.64	0.0054	B₁	0.9794
507.9	19.69	13.13	B₂	0.9794
482.9	20.71	0	A₂	0.9794
481.3	20.78	0.1706	B₂	0.9794
481.3	20.78	0.0992	B₁	0.9794
479.8	20.84	0.2313	A₁	0.9794
460.5	21.72	7.842	B₂	0.9794
449.2	22.26	0.417	B₁	0.9794
442.5	22.6	0.0966	B₂	0.9794
425.7	23.49	1.142	A₁	0.9794
422.3	23.68	0	A₂	0.9794
396.6	25.21	1.481	B₁	0.9794
390.9	25.58	0	A₂	0.9794
376.7	26.55	1.022	B₂	0.9794
374.9	26.67	0.0883	B₁	0.9794
364.5	27.44	0	A₂	0.9794
363.3	27.52	0.4935	A₁	0.9794
345.9	28.91	0.3108	B₁	0.9794
332	30.12	2.274	B₁	0.9794
324.7	30.8	13.7	B₂	0.9794
324.1	30.86	2.811	A₁	0.9794
312.6	31.99	0.6832	B₁	0.9794
301.7	33.15	0	A₂	0.9794
285.7	35	0.2885	B₁	0.9794
280.2	35.69	0.2264	A₁	0.9794
277.7	36.01	0	A₂	0.9794
256.1	39.05	3.545	A₁	0.9794
241.4	41.43	0	A₂	0.9794
233.4	42.85	0	A₂	0.9794
230.1	43.46	3.974	B₁	0.9794
225	44.44	8.043	B₂	0.9794
204.3	48.94	0.0016	A₁	0.9794
193.3	51.72	0.9674	B₁	0.9794
184.9	54.07	0	A₂	0.9794
184.8	54.1	0.0077	B₂	0.9794
168.3	59.43	0.0002	B₁	0.9794
150.1	66.61	0.0019	B₁	0.9794
116.2	86.07	0	A₂	0.9794
114.2	87.56	0.0646	B₁	0.9794
94.36	106	0	A₂	0.9794
72.03	138.8	0	A₂	0.9794
65.7	152.2	1.921	B₁	0.9794
41.38	241.7	1.427	B₁	0.9794
36.59	273.3	0.031	B₁	0.9794
19.27	519	0	A₂	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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