NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3104	3.221	0	A_G	0.9597
3104	3.222	101	B_U	0.9597
3086	3.241	0	A_G	0.9597
3086	3.241	0.8638	B_U	0.9597
3069	3.259	0	A_G	0.9597
3068	3.259	212.5	B_U	0.9597
3068	3.26	77.04	B_U	0.9597
3068	3.26	0	A_G	0.9597
3057	3.271	0	A_G	0.9597
3057	3.271	69.36	B_U	0.9597
3055	3.273	0	A_G	0.9597
3055	3.273	22.07	B_U	0.9597
3052	3.277	0	A_G	0.9597
3052	3.277	10.72	B_U	0.9597
3051	3.278	17.02	B_U	0.9597
3050	3.278	0	A_G	0.9597
3049	3.28	0	A_G	0.9597
3049	3.28	27.12	B_U	0.9597
3048	3.281	6.17	B_U	0.9597
3048	3.281	0	A_G	0.9597
1630	6.135	0	A_G	0.9691
1629	6.14	17.92	B_U	0.9691
1619	6.178	0	A_G	0.9691
1616	6.187	36.22	B_U	0.9691
1613	6.201	2.791	B_U	0.9691
1606	6.226	0.3224	B_U	0.9691
1604	6.234	0	A_G	0.9691
1603	6.24	0	A_G	0.9691
1596	6.265	0	A_G	0.9691
1584	6.311	0	A_G	0.9691
1584	6.313	5.695	B_U	0.9691
1581	6.324	3.722	B_U	0.9691
1571	6.366	0	A_G	0.9691
1555	6.432	0	A_G	0.9691
1552	6.445	2.46	B_U	0.9691
1534	6.517	1.285	B_U	0.9691
1528	6.546	0	A_G	0.9691
1521	6.574	8.68	B_U	0.9691
1507	6.637	0.5793	B_U	0.9691
1503	6.652	0	A_G	0.9691
1494	6.691	3.355	B_U	0.9691
1493	6.698	0	A_G	0.9691
1480	6.755	0	A_G	0.9691
1478	6.768	0	A_G	0.9691
1473	6.788	3.71	B_U	0.9691
1469	6.807	0	A_G	0.9691
1465	6.826	0.1062	B_U	0.9691
1458	6.858	0.5875	B_U	0.9691
1454	6.88	0	A_G	0.9691
1445	6.921	0.6502	B_U	0.9691
1441	6.938	0	A_G	0.9691
1427	7.01	0	A_G	0.9691
1426	7.014	3.736	B_U	0.9691
1414	7.07	0	A_G	0.9691
1413	7.078	5.015	B_U	0.9691
1411	7.088	1.114	B_U	0.9691
1408	7.102	0	A_G	0.9691
1407	7.107	0.5979	B_U	0.9691
1402	7.13	0	A_G	0.9691
1395	7.169	1.86	B_U	0.9691
1390	7.194	0	A_G	0.9691
1389	7.201	6.134	B_U	0.9691
1382	7.237	4.359	B_U	0.9691
1379	7.252	2.008	B_U	0.9691
1379	7.253	0	A_G	0.9691
1373	7.285	0	A_G	0.9691
1370	7.297	0	A_G	0.9691
1368	7.312	0	A_G	0.9691
1362	7.34	1.1	B_U	0.9691
1358	7.365	5.011	B_U	0.9691
1346	7.427	9.492	B_U	0.9691
1342	7.452	0	A_G	0.9691
1333	7.503	0	A_G	0.9691
1331	7.516	0.3169	B_U	0.9691
1323	7.559	0	A_G	0.9691
1315	7.602	0	A_G	0.9691
1307	7.65	6.514	B_U	0.9691
1294	7.728	0	A_G	0.9691
1290	7.75	5.896	B_U	0.9691
1286	7.774	0	A_G	0.9691
1282	7.799	5.395	B_U	0.9691
1278	7.827	0	A_G	0.9691
1274	7.849	20.9	B_U	0.9691
1255	7.971	0	A_G	0.9691
1252	7.99	26.48	B_U	0.9691
1246	8.027	0	A_G	0.9691
1243	8.048	10.67	B_U	0.9691
1225	8.163	5.078	B_U	0.9691
1218	8.21	0	A_G	0.9691
1209	8.274	0	A_G	0.9691
1195	8.37	22.99	B_U	0.9691
1192	8.391	5.723	B_U	0.9691
1183	8.453	0	A_G	0.9691
1182	8.461	7.041	B_U	0.9691
1172	8.531	0	A_G	0.9691
1170	8.546	0	A_G	0.9691
1161	8.612	0.9465	B_U	0.9691
1159	8.629	0	A_G	0.9691
1154	8.669	0.2524	B_U	0.9691
1146	8.728	1.042	B_U	0.9691
1145	8.737	0	A_G	0.9691
1133	8.822	3.291	B_U	0.9691
1127	8.87	0	A_G	0.9691
1121	8.917	0.419	B_U	0.9691
1085	9.213	0	A_G	0.9691
1080	9.256	1.12	B_U	0.9691
1071	9.341	0	A_G	0.9794
1044	9.575	2.564	B_U	0.9794
1041	9.61	0	A_G	0.9794
1032	9.693	0	A_G	0.9794
1019	9.81	3.525	B_U	0.9794
1007	9.933	0	A_G	0.9794
987.9	10.12	0.0058	B_U	0.9794
955.6	10.46	0	B_G	0.9794
955.6	10.46	0.0002	A_U	0.9794
949.6	10.53	0	B_G	0.9794
949.4	10.53	0.0148	A_U	0.9794
939.6	10.64	1.391	B_U	0.9794
938.5	10.65	3.109	A_U	0.9794
938.4	10.66	0	B_G	0.9794
920.4	10.87	0	B_G	0.9794
919.8	10.87	0.0001	A_U	0.9794
915.7	10.92	0	A_G	0.9794
896.2	11.16	0	A_G	0.9794
896.1	11.16	9.692	B_U	0.9794
883.9	11.31	146	A_U	0.9794
882.7	11.33	0	B_G	0.9794
871.7	11.47	0	B_G	0.9794
870.1	11.49	1.998	A_U	0.9794
856	11.68	8.256	B_U	0.9794
853.2	11.72	0	A_G	0.9794
836.1	11.96	3.901	B_U	0.9794
831	12.03	45.97	A_U	0.9794
828.6	12.07	0	B_G	0.9794
823.5	12.14	0	A_G	0.9794
815.3	12.27	2.489	B_U	0.9794
809.3	12.36	0	B_G	0.9794
806.2	12.4	0.839	A_U	0.9794
800	12.5	0	A_G	0.9794
797.9	12.53	1.142	B_U	0.9794
793.4	12.6	0	B_G	0.9794
791.6	12.63	33.18	A_U	0.9794
783.4	12.77	3.298	A_U	0.9794
779.6	12.83	0	B_G	0.9794
758.7	13.18	2.429	B_U	0.9794
758.6	13.18	0	B_G	0.9794
757.9	13.2	4.993	A_U	0.9794
752.8	13.28	0	A_G	0.9794
744.3	13.44	0.3527	A_U	0.9794
741.2	13.49	0	B_G	0.9794
732.2	13.66	0	B_G	0.9794
730.1	13.7	2.938	A_U	0.9794
728	13.74	0	A_G	0.9794
714.4	14	3.718	A_U	0.9794
709.5	14.09	0	B_G	0.9794
709.4	14.1	0.6874	B_U	0.9794
706.8	14.15	0	A_G	0.9794
682.3	14.66	0	A_G	0.9794
681	14.68	0	B_G	0.9794
673.2	14.85	1.782	B_U	0.9794
669.2	14.94	1.804	A_U	0.9794
665.1	15.03	0	A_G	0.9794
650.3	15.38	1.757	B_U	0.9794
638.5	15.66	2.624	A_U	0.9794
631	15.85	0	B_G	0.9794
626.1	15.97	0	A_G	0.9794
624.4	16.01	0	B_G	0.9794
616	16.23	0.4302	B_U	0.9794
607.7	16.46	0	B_G	0.9794
606.2	16.5	0	A_G	0.9794
600.4	16.65	2.13	B_U	0.9794
600.1	16.66	0.1561	A_U	0.9794
596.9	16.75	5.606	A_U	0.9794
595	16.81	0.2898	A_U	0.9794
594.6	16.82	0	B_G	0.9794
590	16.95	0	B_G	0.9794
588.7	16.99	0	A_G	0.9794
588	17.01	2.248	B_U	0.9794
574.9	17.4	0	B_G	0.9794
571.3	17.51	7.435	A_U	0.9794
565.2	17.69	0.114	A_U	0.9794
563.1	17.76	0	A_G	0.9794
562.5	17.78	0	B_G	0.9794
555.7	17.99	0.2991	B_U	0.9794
545.9	18.32	0.5087	A_U	0.9794
542	18.45	3.156	B_U	0.9794
535.2	18.69	0	A_G	0.9794
534.1	18.72	0	B_G	0.9794
531.6	18.81	0.0206	A_U	0.9794
523.1	19.12	1.398	B_U	0.9794
513.2	19.49	1.103	A_U	0.9794
505.8	19.77	0	A_G	0.9794
498.9	20.04	0.0022	B_U	0.9794
491.3	20.35	0	A_G	0.9794
479	20.88	0.1217	B_U	0.9794
473.8	21.11	2.289	B_U	0.9794
460.6	21.71	0	B_G	0.9794
458.5	21.81	0.0699	A_U	0.9794
445.5	22.44	0	A_G	0.9794
436	22.93	0	B_G	0.9794
416.4	24.01	2.301	B_U	0.9794
416.4	24.02	0	A_G	0.9794
403.9	24.76	0	B_G	0.9794
400.8	24.95	1.244	A_U	0.9794
397.7	25.15	0.1223	A_U	0.9794
391	25.57	0	A_U	0.9794
381.1	26.24	0	B_G	0.9794
366	27.32	0	A_G	0.9794
359.8	27.79	0	B_G	0.9794
354.3	28.23	0	B_G	0.9794
350.6	28.52	1.041	B_U	0.9794
344.8	29	0.7498	A_U	0.9794
337.8	29.61	0.3938	A_U	0.9794
328.5	30.44	0	A_G	0.9794
326.3	30.65	0.5343	B_U	0.9794
314.9	31.75	0	B_G	0.9794
295.5	33.84	0	B_G	0.9794
293.2	34.11	0	A_G	0.9794
289.5	34.54	4.948	B_U	0.9794
277.2	36.07	2.173	A_U	0.9794
273.7	36.53	0	B_G	0.9794
252.9	39.55	0	B_G	0.9794
246.9	40.5	0.6354	A_U	0.9794
232.6	42.99	0	A_G	0.9794
226.3	44.2	0	A_G	0.9794
223.3	44.79	0.4057	A_U	0.9794
197	50.76	2.873	B_U	0.9794
191.6	52.2	0	B_G	0.9794
188.6	53.01	0.0105	A_U	0.9794
178.2	56.11	1.854	A_U	0.9794
153.5	65.16	0	B_G	0.9794
135.3	73.9	0	B_G	0.9794
125.2	79.84	0.0111	A_U	0.9794
103.2	96.94	0	B_G	0.9794
93.18	107.3	0.013	A_U	0.9794
70.22	142.4	0	B_G	0.9794
57.98	172.5	1.729	A_U	0.9794
56.82	176	0	B_G	0.9794
30.64	326.4	0.0468	A_U	0.9794
25.73	388.7	0.0267	A_U	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