NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3139	3.186	35.21	A	0.9595
3130	3.195	34.05	A	0.9595
3125	3.2	43.35	A	0.9595
3119	3.206	1.273	A	0.9595
3106	3.219	122.9	A	0.9595
3101	3.225	148.7	A	0.9595
3100	3.226	91.27	A	0.9595
3095	3.231	57.31	A	0.9595
3094	3.232	3.387	A	0.9595
3094	3.232	4.079	A	0.9595
3092	3.234	12.9	A	0.9595
3087	3.239	51.71	A	0.9595
3086	3.24	6.552	A	0.9595
3083	3.244	1.146	A	0.9595
3082	3.245	8.667	A	0.9595
3081	3.246	1.349	A	0.9595
3079	3.248	3.942	A	0.9595
3065	3.262	101.6	A	0.9595
3065	3.262	1.156	A	0.9595
3062	3.266	71.93	A	0.9595
3059	3.269	83.11	A	0.9595
3057	3.271	67.78	A	0.9595
3047	3.282	1.246	A	0.9595
3045	3.284	5.565	A	0.9595
3042	3.287	52.03	A	0.9595
3041	3.289	24.57	A	0.9595
3039	3.291	167.8	A	0.9595
3038	3.291	20.65	A	0.9595
1587	6.302	2.974	A	0.9523
1581	6.323	1.193	A	0.9523
1580	6.329	18.95	A	0.9523
1578	6.336	232.8	A	0.9523
1569	6.373	110	A	0.9523
1565	6.391	219.6	A	0.9523
1555	6.43	1076	A	0.9523
1553	6.438	52.87	A	0.9523
1546	6.466	62.82	A	0.9523
1544	6.476	80.08	A	0.9523
1543	6.483	15.57	A	0.9523
1540	6.494	205.6	A	0.9523
1538	6.504	302.6	A	0.9523
1529	6.542	56.85	A	0.9523
1513	6.61	195.6	A	0.9523
1512	6.613	8.931	A	0.9523
1507	6.637	251	A	0.9523
1496	6.685	171.3	A	0.9523
1489	6.718	102.3	A	0.9523
1485	6.733	58.46	A	0.9523
1482	6.747	4.311	A	0.9523
1475	6.78	8.277	A	0.9523
1469	6.806	49.27	A	0.9523
1462	6.839	22.85	A	0.9523
1453	6.882	42.05	A	0.9523
1451	6.893	16.66	A	0.9523
1445	6.92	253.8	A	0.9523
1443	6.93	21.31	A	0.9523
1438	6.953	30	A	0.9523
1431	6.989	148.5	A	0.9523
1430	6.995	22.81	A	0.9523
1422	7.032	188.8	A	0.9523
1411	7.087	1021	A	0.9523
1405	7.12	808.9	A	0.9523
1393	7.178	137.8	A	0.9523
1385	7.219	22.01	A	0.9523
1384	7.224	257.2	A	0.9523
1366	7.321	2.699	A	0.9523
1360	7.353	9.829	A	0.9523
1351	7.401	32.31	A	0.9523
1349	7.414	94.47	A	0.9523
1338	7.472	360.3	A	0.9523
1333	7.5	19.07	A	0.9523
1332	7.508	26.22	A	0.9523
1324	7.55	108.5	A	0.9523
1318	7.586	89.8	A	0.9523
1313	7.617	135.3	A	0.9523
1311	7.63	3.198	A	0.9523
1309	7.638	22.92	A	0.9523
1306	7.659	49.67	A	0.9523
1302	7.681	492.8	A	0.9523
1299	7.699	137.6	A	0.9523
1294	7.727	752.4	A	0.9523
1292	7.739	610.1	A	0.9523
1289	7.756	31.89	A	0.9523
1283	7.794	585.7	A	0.9523
1280	7.815	78.91	A	0.9523
1266	7.898	291	A	0.9523
1259	7.943	3.364	A	0.9523
1255	7.97	26.06	A	0.9523
1252	7.99	905.3	A	0.9523
1247	8.018	32.77	A	0.9523
1242	8.055	31.99	A	0.9523
1234	8.106	91.3	A	0.9523
1230	8.131	317.3	A	0.9523
1223	8.178	92.6	A	0.9523
1215	8.228	405.2	A	0.9523
1212	8.254	64.37	A	0.9523
1205	8.299	1492	A	0.9523
1195	8.368	7.94	A	0.9523
1188	8.416	291.4	A	0.9523
1182	8.462	3.876	A	0.9523
1181	8.468	15.94	A	0.9523
1175	8.508	98.5	A	0.9523
1173	8.528	34.32	A	0.9523
1170	8.545	11.13	A	0.9523
1149	8.702	261	A	0.9523
1128	8.864	491.1	A	0.9523
1126	8.883	0.0791	A	0.9523
1116	8.959	2.853	A	0.9523
1110	9.01	159.5	A	0.9523
1103	9.063	552.7	A	0.9523
1097	9.115	7.314	A	0.9523
1089	9.18	1171	A	0.9523
1083	9.232	126.9	A	0.9523
1078	9.274	796.4	A	0.9523
1069	9.353	126.1	A	0.9523
1061	9.428	84.74	A	0.9563
1056	9.471	12.77	A	0.9563
1052	9.505	29.24	A	0.9563
1048	9.54	38.71	A	0.9563
1039	9.624	165	A	0.9563
1029	9.72	222.8	A	0.9563
1022	9.789	665.7	A	0.9563
1007	9.931	37.27	A	0.9563
990.8	10.09	142.9	A	0.9563
989.3	10.11	44.19	A	0.9563
985.9	10.14	260.2	A	0.9563
968.8	10.32	0.0527	A	0.9563
964.8	10.36	0.0584	A	0.9563
959.4	10.42	0.0276	A	0.9563
956.8	10.45	0.0074	A	0.9563
943.1	10.6	1.396	A	0.9563
942	10.62	0.6234	A	0.9563
928.7	10.77	3.067	A	0.9563
924.5	10.82	463.5	A	0.9563
921	10.86	3.635	A	0.9563
919	10.88	0.9091	A	0.9563
916.5	10.91	0.0829	A	0.9563
906.1	11.04	7.204	A	0.9563
905.9	11.04	3.49	A	0.9563
883.6	11.32	81.95	A	0.9563
865.1	11.56	0.348	A	0.9563
858	11.66	16.72	A	0.9563
854.4	11.7	167.2	A	0.9563
853.9	11.71	8.007	A	0.9563
851.2	11.75	23.97	A	0.9563
848.7	11.78	45.36	A	0.9563
844.5	11.84	0.1835	A	0.9563
843.5	11.85	6.719	A	0.9563
839.2	11.92	3.258	A	0.9563
837.7	11.94	1.727	A	0.9563
836.8	11.95	2.445	A	0.9563
813	12.3	1.723	A	0.9563
811.1	12.33	2.508	A	0.9563
803.4	12.45	1.394	A	0.9563
790.8	12.64	21.82	A	0.9563
789.8	12.66	27.22	A	0.9563
778.5	12.84	23.41	A	0.9563
774.3	12.91	53.1	A	0.9563
769.4	13	1.176	A	0.9563
766.5	13.05	0.7605	A	0.9563
764	13.09	0.5664	A	0.9563
752.6	13.29	7.508	A	0.9563
751.4	13.31	8.444	A	0.9563
749.3	13.35	110.9	A	0.9563
748.3	13.36	5.346	A	0.9563
745.5	13.41	1.174	A	0.9563
742.9	13.46	82.97	A	0.9563
738.3	13.54	30.77	A	0.9563
726.7	13.76	5.337	A	0.9563
725.8	13.78	41.91	A	0.9563
721.1	13.87	13.89	A	0.9563
715.3	13.98	3.053	A	0.9563
713.4	14.02	24.76	A	0.9563
709.9	14.09	66.63	A	0.9563
704.3	14.2	1.693	A	0.9563
701.5	14.25	12.74	A	0.9563
692.5	14.44	4.957	A	0.9563
691.6	14.46	9.597	A	0.9563
669.9	14.93	1.196	A	0.9563
668.9	14.95	6.18	A	0.9563
657.6	15.21	1.775	A	0.9563
656.9	15.22	65.74	A	0.9563
649.9	15.39	45.25	A	0.9563
637.4	15.69	1.392	A	0.9563
633.3	15.79	10.4	A	0.9563
629.7	15.88	9.273	A	0.9563
628.3	15.92	11.04	A	0.9563
623.8	16.03	25.03	A	0.9563
622.7	16.06	0.6885	A	0.9563
616.6	16.22	2.123	A	0.9563
608.8	16.43	8.677	A	0.9563
603.5	16.57	1.825	A	0.9563
587	17.04	0.429	A	0.9563
580.8	17.22	12.09	A	0.9563
563.8	17.74	1.492	A	0.9563
561.4	17.81	2.922	A	0.9563
558.4	17.91	3.678	A	0.9563
555	18.02	1.296	A	0.9563
549.3	18.21	1.607	A	0.9563
542.6	18.43	2.851	A	0.9563
535.9	18.66	0.0364	A	0.9563
530.2	18.86	6.324	A	0.9563
526.8	18.98	6.87	A	0.9563
515.6	19.39	8.26	A	0.9563
510.7	19.58	0.1902	A	0.9563
497.7	20.09	3.471	A	0.9563
491.9	20.33	7.08	A	0.9563
489.8	20.42	0.6586	A	0.9563
471.8	21.2	12.31	A	0.9563
464.6	21.52	0.1485	A	0.9563
451.5	22.15	19.08	A	0.9563
448.2	22.31	3.509	A	0.9563
446.8	22.38	2.116	A	0.9563
433.4	23.07	0.7595	A	0.9563
432.5	23.12	7.636	A	0.9563
431.2	23.19	3.998	A	0.9563
428.4	23.34	20.08	A	0.9563
408.8	24.46	1.563	A	0.9563
401.5	24.91	45.24	A	0.9563
387.7	25.79	1.152	A	0.9563
375.8	26.61	1.985	A	0.9563
370.8	26.97	10.21	A	0.9563
364.8	27.41	2.179	A	0.9563
346.2	28.88	1.464	A	0.9563
336.6	29.71	0.3786	A	0.9563
314.7	31.78	14.49	A	0.9563
307.1	32.57	2.251	A	0.9563
296.1	33.78	0.7297	A	0.9563
291.2	34.34	5.616	A	0.9563
288	34.72	12.07	A	0.9563
276.1	36.22	0.1783	A	0.9563
269.9	37.05	0.2621	A	0.9563
265.8	37.63	0.6739	A	0.9563
243.9	41	31.88	A	0.9563
240.5	41.58	26.46	A	0.9563
222.4	44.97	12.79	A	0.9563
204	49.01	0.0501	A	0.9563
179.1	55.83	0.3267	A	0.9563
171.4	58.33	5.373	A	0.9563
166.5	60.08	0.0332	A	0.9563
146	68.49	0.2799	A	0.9563
143.2	69.85	0.2473	A	0.9563
142.1	70.36	0.5619	A	0.9563
127.2	78.62	0.5179	A	0.9563
123.4	81.01	1.11	A	0.9563
110.5	90.5	0.1113	A	0.9563
94.45	105.9	0.1622	A	0.9563
77.91	128.4	0.3635	A	0.9563
70.85	141.1	0.0858	A	0.9563
70.28	142.3	0.1201	A	0.9563
56.76	176.2	0.2821	A	0.9563
56.53	176.9	0.1227	A	0.9563
47.44	210.8	0.3004	A	0.9563
36.69	272.5	0.0338	A	0.9563
28.02	356.9	0.0239	A	0.9563
12.13	824.2	0.0098	A	0.9563
9.386	1065	0.0046	A	0.9563
6.992	1430	0.0192	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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