NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3093	3.233	12.11	A₁	0.9597
3083	3.244	23.17	A₁	0.9597
3081	3.245	1.518	A₁	0.9597
3081	3.245	141.1	B₂	0.9597
3080	3.247	5.52	B₂	0.9597
3080	3.247	40.81	A₁	0.9597
3079	3.248	0.3861	B₂	0.9597
3078	3.248	10.03	A₁	0.9597
3076	3.251	1.947	B₂	0.9597
3068	3.259	1.054	B₂	0.9597
3067	3.261	5.693	A₁	0.9597
3066	3.261	0.0024	B₂	0.9597
3065	3.262	12.7	A₁	0.9597
3065	3.262	1.471	B₂	0.9597
3065	3.263	3.164	A₁	0.9597
3064	3.263	2.817	B₂	0.9597
3063	3.265	0.4948	A₁	0.9597
3063	3.265	1.242	B₂	0.9597
3062	3.266	0.3012	A₁	0.9597
3062	3.266	1.634	B₂	0.9597
1609	6.213	21.69	B₂	0.9691
1609	6.214	73.53	A₁	0.9691
1606	6.225	4.753	A₁	0.9691
1606	6.226	66.82	B₂	0.9691
1601	6.245	221.6	A₁	0.9691
1595	6.268	12.81	B₂	0.9691
1593	6.277	4.161	A₁	0.9691
1588	6.298	409.2	B₂	0.9691
1585	6.309	13.93	A₁	0.9691
1570	6.37	98.93	B₂	0.9691
1559	6.415	18.93	B₂	0.9691
1554	6.437	16.29	A₁	0.9691
1545	6.472	4.63	A₁	0.9691
1537	6.508	64.88	B₂	0.9691
1532	6.526	8.21	B₂	0.9691
1516	6.595	1.062	A₁	0.9691
1509	6.628	0.145	A₁	0.9691
1507	6.634	8.295	B₂	0.9691
1497	6.682	66.1	A₁	0.9691
1482	6.748	20.81	B₂	0.9691
1479	6.763	8.289	B₂	0.9691
1473	6.788	6.533	A₁	0.9691
1467	6.815	2.071	A₁	0.9691
1458	6.859	8.068	B₂	0.9691
1452	6.889	18.15	B₂	0.9691
1446	6.915	3.611	A₁	0.9691
1442	6.935	2.322	B₂	0.9691
1437	6.958	107.3	B₂	0.9691
1435	6.968	0.1	A₁	0.9691
1433	6.977	5.958	A₁	0.9691
1422	7.033	5.771	A₁	0.9691
1419	7.046	6.331	A₁	0.9691
1415	7.068	0.2961	B₂	0.9691
1413	7.077	1.207	B₂	0.9691
1403	7.128	5.398	B₂	0.9691
1401	7.138	1.806	A₁	0.9691
1396	7.165	0.1591	B₂	0.9691
1394	7.175	5.578	A₁	0.9691
1389	7.198	5.009	B₂	0.9691
1386	7.213	11.75	B₂	0.9691
1380	7.249	0.2036	A₁	0.9691
1375	7.272	45.38	A₁	0.9691
1368	7.312	0.0049	A₁	0.9691
1365	7.326	0.0512	B₂	0.9691
1359	7.358	41.81	A₁	0.9691
1351	7.403	338.6	B₂	0.9691
1349	7.413	41.15	A₁	0.9691
1341	7.46	23.09	B₂	0.9691
1321	7.569	37.29	B₂	0.9691
1319	7.58	101	A₁	0.9691
1317	7.591	2.809	A₁	0.9691
1309	7.641	0.9177	B₂	0.9691
1308	7.645	6.714	A₁	0.9691
1298	7.703	25.44	B₂	0.9691
1289	7.759	62.53	A₁	0.9691
1260	7.937	115.3	B₂	0.9691
1260	7.939	0.1015	A₁	0.9691
1249	8.008	22.32	A₁	0.9691
1243	8.043	2.639	A₁	0.9691
1219	8.201	3.047	A₁	0.9691
1219	8.202	95.18	B₂	0.9691
1217	8.215	3.266	B₂	0.9691
1215	8.229	0.4213	B₂	0.9691
1212	8.25	0.7641	A₁	0.9691
1201	8.327	40.09	A₁	0.9691
1200	8.333	2.258	A₁	0.9691
1198	8.347	265.7	B₂	0.9691
1189	8.413	131.7	B₂	0.9691
1174	8.521	2.64	A₁	0.9691
1160	8.62	0.7178	B₂	0.9691
1153	8.672	5.24	A₁	0.9691
1150	8.692	8.105	B₂	0.9691
1148	8.709	2.305	A₁	0.9691
1145	8.736	97.1	B₂	0.9691
1140	8.771	18.09	B₂	0.9691
1138	8.789	1.921	A₁	0.9691
1110	9.01	12.27	B₂	0.9691
1110	9.011	0.0093	A₁	0.9691
1085	9.213	0.5969	A₁	0.9691
1064	9.395	0.0006	B₂	0.9794
1054	9.485	11.95	B₂	0.9794
1041	9.607	0.0706	A₁	0.9794
1016	9.843	12.04	A₁	0.9794
1010	9.897	2.462	B₂	0.9794
972.2	10.29	0	A₂	0.9794
972.2	10.29	0.0008	B₁	0.9794
968.7	10.32	0.3131	A₁	0.9794
967.4	10.34	0	A₂	0.9794
963	10.38	0.0095	B₁	0.9794
962.8	10.39	0	A₂	0.9794
951.6	10.51	0.0094	B₁	0.9794
951.3	10.51	0	A₂	0.9794
945	10.58	0.804	B₂	0.9794
917	10.91	0.4686	B₂	0.9794
916	10.92	1.836	A₁	0.9794
913.3	10.95	88.99	B₁	0.9794
907.1	11.02	0	A₂	0.9794
894.2	11.18	0.6878	A₁	0.9794
891.1	11.22	75.48	B₁	0.9794
875.1	11.43	11.4	B₁	0.9794
871.6	11.47	0	A₂	0.9794
866.2	11.54	7.032	B₂	0.9794
864.7	11.56	0	A₂	0.9794
851.6	11.74	60.23	B₁	0.9794
846	11.82	0	A₂	0.9794
817.3	12.24	1.333	B₁	0.9794
815.5	12.26	0.1079	A₁	0.9794
814.8	12.27	4.119	B₂	0.9794
814.7	12.28	0	A₂	0.9794
801.8	12.47	9.877	B₁	0.9794
793.7	12.6	9.972	B₂	0.9794
785.7	12.73	0	A₂	0.9794
785.2	12.74	2.713	B₁	0.9794
784.3	12.75	15.31	B₂	0.9794
770.6	12.98	0.1716	A₁	0.9794
764.7	13.08	0.472	B₂	0.9794
761.8	13.13	0	A₂	0.9794
761.5	13.13	0.0091	B₁	0.9794
753.9	13.26	1.747	A₁	0.9794
747.4	13.38	0.5833	A₁	0.9794
743.6	13.45	0.0044	B₁	0.9794
742.2	13.47	0	A₂	0.9794
736.4	13.58	0	A₂	0.9794
711.6	14.05	2.366	B₂	0.9794
707	14.14	2.129	B₁	0.9794
704.7	14.19	0	A₂	0.9794
699.7	14.29	0.8103	A₁	0.9794
694.1	14.41	0.9641	B₂	0.9794
683.3	14.64	0	A₂	0.9794
679.6	14.71	0.2658	B₁	0.9794
670.2	14.92	0	A₂	0.9794
670	14.93	0.7136	B₂	0.9794
659.2	15.17	0.1085	B₁	0.9794
643.8	15.53	0.4949	A₁	0.9794
630.9	15.85	0.0205	A₁	0.9794
629.7	15.88	0.1716	B₂	0.9794
629.5	15.89	0.0677	B₁	0.9794
627.9	15.93	0	A₂	0.9794
614.9	16.26	0.4212	B₂	0.9794
608	16.45	0.0282	B₁	0.9794
606	16.5	0.0121	A₁	0.9794
604.3	16.55	0	A₂	0.9794
593.2	16.86	4.438	B₁	0.9794
589.3	16.97	0	A₂	0.9794
586.3	17.06	2.218	B₂	0.9794
583.4	17.14	0.1822	A₁	0.9794
577.6	17.31	15.84	B₁	0.9794
573.2	17.45	0	A₂	0.9794
568.2	17.6	2.875	B₁	0.9794
567.5	17.62	0	A₂	0.9794
549.9	18.18	0.4975	B₂	0.9794
538.3	18.58	5.96	B₁	0.9794
535.4	18.68	0	A₂	0.9794
534.7	18.7	0.3966	A₁	0.9794
521.4	19.18	0.662	B₂	0.9794
520.5	19.21	0.9213	A₁	0.9794
512.9	19.5	0	A₂	0.9794
501.4	19.95	0.2346	A₁	0.9794
499.3	20.03	3.77	B₂	0.9794
491.4	20.35	0.1305	B₂	0.9794
481.4	20.77	0.1906	B₁	0.9794
474.6	21.07	0	A₂	0.9794
467.6	21.39	0.3251	B₁	0.9794
448.2	22.31	0.053	A₁	0.9794
429.7	23.27	3.01	B₂	0.9794
429.6	23.28	0.0389	A₁	0.9794
426.9	23.42	0	A₂	0.9794
415.9	24.05	2.171	B₂	0.9794
413.7	24.17	0.3437	A₁	0.9794
408.4	24.48	0	A₂	0.9794
400.9	24.94	3.916	B₂	0.9794
390.4	25.62	0.0373	B₁	0.9794
381.2	26.23	0.8686	A₁	0.9794
379.3	26.36	0	A₂	0.9794
369.9	27.04	0.1206	B₁	0.9794
346.7	28.85	10.35	B₂	0.9794
338	29.58	0	A₂	0.9794
328.7	30.43	0.5467	B₁	0.9794
316.9	31.55	0.4695	B₁	0.9794
307.8	32.49	0	A₂	0.9794
304.4	32.85	0.3793	A₁	0.9794
282.5	35.4	5.067	B₂	0.9794
276.1	36.22	1.481	B₁	0.9794
273.9	36.51	0	A₂	0.9794
272.2	36.74	0.1312	B₁	0.9794
236.5	42.28	0	A₂	0.9794
233.5	42.83	0.1183	B₂	0.9794
230.5	43.38	1.333	B₁	0.9794
217.1	46.06	0.6721	A₁	0.9794
215.2	46.46	0	A₂	0.9794
177	56.5	0	A₂	0.9794
169.8	58.91	0.1507	B₁	0.9794
153.5	65.15	2.457	B₁	0.9794
131.8	75.86	0.2344	A₁	0.9794
118.2	84.6	0.2507	B₁	0.9794
116	86.23	0	A₂	0.9794
107.4	93.12	0	A₂	0.9794
96.48	103.6	2.292	B₁	0.9794
61.08	163.7	0	A₂	0.9794
56.9	175.8	1.546	B₁	0.9794
25.53	391.8	0.419	B₁	0.9794
24.62	406.2	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