NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3136	3.189	27.94	A	0.9595
3136	3.189	50.01	B	0.9595
3133	3.192	24.06	A	0.9595
3126	3.199	47.45	A	0.9595
3102	3.223	88.12	B	0.9595
3102	3.223	89.91	A	0.9595
3095	3.231	47.88	B	0.9595
3093	3.233	0.8337	B	0.9595
3093	3.233	3.057	A	0.9595
3090	3.236	18.79	B	0.9595
3089	3.237	13.77	A	0.9595
3088	3.239	33.13	A	0.9595
3085	3.241	75.05	B	0.9595
3082	3.244	16.62	A	0.9595
3081	3.246	3.319	B	0.9595
3080	3.246	3.532	A	0.9595
3060	3.268	0.6308	B	0.9595
3059	3.269	31.7	A	0.9595
3059	3.269	225.5	B	0.9595
3059	3.269	75.34	A	0.9595
3042	3.287	122.4	A	0.9595
3042	3.287	14.74	B	0.9595
3041	3.288	0.0049	A	0.9595
3041	3.288	8.704	B	0.9595
3041	3.289	13.17	B	0.9595
3041	3.289	24.89	A	0.9595
1582	6.321	3.846	B	0.9523
1581	6.327	1.639	A	0.9523
1578	6.335	45.73	B	0.9523
1577	6.34	42.19	A	0.9523
1562	6.403	8.403	A	0.9523
1561	6.407	0.202	B	0.9523
1556	6.426	247	B	0.9523
1552	6.442	118.7	A	0.9523
1551	6.448	7.111	B	0.9523
1549	6.455	139.1	A	0.9523
1545	6.472	0.0299	A	0.9523
1543	6.479	27.03	B	0.9523
1540	6.494	1060	B	0.9523
1536	6.511	207	A	0.9523
1517	6.591	11.75	A	0.9523
1514	6.606	68.98	B	0.9523
1501	6.662	3.241	A	0.9523
1496	6.685	22.65	A	0.9523
1485	6.734	74	B	0.9523
1483	6.741	0	A	0.9523
1481	6.754	10.4	B	0.9523
1471	6.8	14.47	B	0.9523
1468	6.813	6.497	A	0.9523
1466	6.823	13.73	B	0.9523
1451	6.89	20.09	B	0.9523
1451	6.891	34.19	A	0.9523
1448	6.908	5.741	A	0.9523
1442	6.933	168.7	B	0.9523
1433	6.978	3.112	B	0.9523
1433	6.979	22.08	A	0.9523
1416	7.062	116.7	A	0.9523
1408	7.101	180.9	B	0.9523
1403	7.128	15.44	A	0.9523
1401	7.137	68.59	B	0.9523
1387	7.21	5.747	B	0.9523
1381	7.241	57.27	A	0.9523
1375	7.271	24.5	B	0.9523
1375	7.274	0.3656	A	0.9523
1367	7.315	30.34	A	0.9523
1359	7.357	18.96	B	0.9523
1352	7.396	0.6288	A	0.9523
1348	7.421	69.45	B	0.9523
1332	7.508	1.309	A	0.9523
1328	7.529	6.93	B	0.9523
1325	7.55	270.6	A	0.9523
1322	7.562	13.24	B	0.9523
1316	7.599	6.948	A	0.9523
1313	7.615	79.66	B	0.9523
1311	7.629	161.6	A	0.9523
1309	7.639	446.2	B	0.9523
1304	7.669	33.69	B	0.9523
1297	7.713	149.7	B	0.9523
1294	7.727	101.4	A	0.9523
1292	7.743	43.61	B	0.9523
1287	7.77	105.3	A	0.9523
1281	7.804	456	B	0.9523
1278	7.822	27.23	A	0.9523
1272	7.859	240.9	B	0.9523
1270	7.873	0.0074	A	0.9523
1265	7.902	34.98	A	0.9523
1252	7.988	2.331	B	0.9523
1240	8.066	0.0027	A	0.9523
1236	8.09	112.8	B	0.9523
1234	8.103	114.6	A	0.9523
1227	8.149	525.4	B	0.9523
1218	8.21	0.0409	A	0.9523
1216	8.221	703.1	B	0.9523
1202	8.317	0.0604	A	0.9523
1200	8.335	190.2	B	0.9523
1189	8.412	0.3012	B	0.9523
1186	8.432	7.547	A	0.9523
1178	8.486	1.158	A	0.9523
1177	8.493	33.56	B	0.9523
1174	8.517	2.043	B	0.9523
1174	8.521	0.6362	A	0.9523
1153	8.676	51.03	B	0.9523
1130	8.852	3.743	A	0.9523
1121	8.919	0.5124	A	0.9523
1117	8.954	20.64	B	0.9523
1112	8.992	7.612	A	0.9523
1103	9.07	6.512	B	0.9523
1100	9.094	1.722	A	0.9523
1095	9.134	52.03	B	0.9523
1080	9.263	13.27	A	0.9523
1066	9.38	58.95	B	0.9523
1061	9.427	16.45	A	0.9563
1060	9.432	82.68	B	0.9563
1059	9.447	254.2	B	0.9563
1053	9.495	0.6151	A	0.9563
1043	9.584	0.0766	B	0.9563
1039	9.626	3.238	A	0.9563
1028	9.729	260.4	B	0.9563
1008	9.921	0.2237	A	0.9563
989.8	10.1	3.631	A	0.9563
986.6	10.14	0.0991	A	0.9563
976.5	10.24	442.3	B	0.9563
960.1	10.42	0.0155	B	0.9563
959.9	10.42	0.0004	A	0.9563
959.3	10.42	0.0262	B	0.9563
958.1	10.44	0	A	0.9563
945.4	10.58	1.559	B	0.9563
943.9	10.59	0.046	A	0.9563
920.1	10.87	5.059	B	0.9563
919.8	10.87	0.6883	A	0.9563
919.7	10.87	0.0534	A	0.9563
918.1	10.89	1.121	B	0.9563
916.3	10.91	0.0004	A	0.9563
910.4	10.98	117.8	B	0.9563
872.7	11.46	94.94	B	0.9563
869.2	11.5	880.3	B	0.9563
860.1	11.63	27.56	B	0.9563
849.6	11.77	0.1706	A	0.9563
848.4	11.79	4.548	B	0.9563
847.6	11.8	0.9385	B	0.9563
845.9	11.82	0.0026	A	0.9563
844.1	11.85	340.5	B	0.9563
841.7	11.88	0.0007	A	0.9563
840.5	11.9	1.149	B	0.9563
839.8	11.91	0.0032	A	0.9563
832.9	12.01	17.77	B	0.9563
819.9	12.2	0	A	0.9563
818	12.23	8.145	B	0.9563
815.7	12.26	3.407	A	0.9563
799.9	12.5	0.4373	B	0.9563
795.3	12.57	13.32	A	0.9563
793.4	12.6	0.2587	A	0.9563
791.3	12.64	56.61	B	0.9563
775.2	12.9	31.5	B	0.9563
768.4	13.01	2.07	B	0.9563
759.1	13.17	12.81	A	0.9563
755.9	13.23	0.0446	A	0.9563
753.4	13.27	0.0243	A	0.9563
751.2	13.31	69.47	B	0.9563
747.9	13.37	45.92	B	0.9563
743.8	13.45	0.0006	A	0.9563
739	13.53	0.1942	A	0.9563
738.3	13.54	146.5	B	0.9563
732.7	13.65	2.165	B	0.9563
728.2	13.73	2.735	B	0.9563
722.8	13.83	0.0054	A	0.9563
718.3	13.92	5.981	B	0.9563
716.4	13.96	0.1647	A	0.9563
709.5	14.09	2.705	B	0.9563
703.3	14.22	0.9957	A	0.9563
696.4	14.36	0.7821	B	0.9563
686.1	14.57	2.492	A	0.9563
682.3	14.66	124.5	B	0.9563
678.3	14.74	0.0011	A	0.9563
670.7	14.91	9.84	A	0.9563
664.3	15.05	0.0106	A	0.9563
658.3	15.19	0.3141	A	0.9563
651	15.36	1.35	B	0.9563
643.5	15.54	4.376	B	0.9563
639.8	15.63	0.0581	B	0.9563
631.4	15.84	3.868	A	0.9563
624.9	16	1.19	B	0.9563
624.5	16.01	8.307	A	0.9563
619.2	16.15	0.0012	A	0.9563
619	16.15	0.6946	B	0.9563
614.6	16.27	8.437	B	0.9563
598.5	16.71	0	A	0.9563
593.4	16.85	2.746	B	0.9563
590.2	16.94	0.1021	B	0.9563
576	17.36	3.886	B	0.9563
562.8	17.77	2.71	B	0.9563
562.1	17.79	0.0102	A	0.9563
556.4	17.97	0.0107	A	0.9563
553.2	18.08	1.239	B	0.9563
551.9	18.12	5.388	A	0.9563
546	18.31	1.063	B	0.9563
541.7	18.46	0.0168	A	0.9563
535	18.69	0.1015	B	0.9563
528.3	18.93	5.924	A	0.9563
525.8	19.02	0.2106	A	0.9563
510.5	19.59	0.7437	B	0.9563
490.3	20.4	0.0728	B	0.9563
478.6	20.9	17.62	B	0.9563
468	21.37	3.922	A	0.9563
467.2	21.41	16.68	A	0.9563
461.3	21.68	0.3326	B	0.9563
458	21.84	0.626	A	0.9563
456.7	21.9	0.1804	A	0.9563
456.2	21.92	4.655	B	0.9563
439.5	22.75	4.798	B	0.9563
431.3	23.19	0.0072	A	0.9563
411.9	24.28	44.18	B	0.9563
407.1	24.57	5.293	A	0.9563
389.9	25.65	0.012	A	0.9563
378.3	26.43	1.454	B	0.9563
373.5	26.77	0.2341	B	0.9563
370.5	26.99	0.0071	A	0.9563
362.8	27.56	0	A	0.9563
346.4	28.87	0.0004	A	0.9563
342.4	29.2	1.225	B	0.9563
337.1	29.66	13.17	B	0.9563
307.3	32.54	1.811	B	0.9563
295.8	33.81	0.0217	B	0.9563
292.4	34.2	0.5707	A	0.9563
281.4	35.54	0.0102	A	0.9563
278.9	35.86	0.2236	A	0.9563
268	37.32	0.088	B	0.9563
251.8	39.71	11.71	B	0.9563
238.8	41.88	0.382	B	0.9563
237.9	42.04	0.0031	A	0.9563
197	50.77	4.709	B	0.9563
194.8	51.34	0.3553	A	0.9563
194.5	51.4	14.74	B	0.9563
176.7	56.61	0.0079	A	0.9563
158.5	63.07	0.1018	A	0.9563
149.3	66.98	0.361	B	0.9563
149.2	67.03	4.887	B	0.9563
142.5	70.2	0.0006	A	0.9563
135.1	73.99	0.0056	B	0.9563
120.8	82.78	0.0098	A	0.9563
109.4	91.45	0.1228	A	0.9563
102.5	97.55	0.3126	B	0.9563
79.32	126.1	0.0001	A	0.9563
71.69	139.5	0.4247	B	0.9563
67.03	149.2	0.0232	B	0.9563
65.56	152.5	0.0001	A	0.9563
48.05	208.1	0	A	0.9563
44.12	226.7	0.0255	B	0.9563
40.59	246.4	0.3402	B	0.9563
6.371	1570	0.0032	B	0.9563
5.425	1843	0.0001	A	0.9563
4.352	2298	0.0002	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