NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.167	12.19	A₁	0.9595
3135	3.19	0.1355	A₁	0.9595
3135	3.19	112.8	B₂	0.9595
3129	3.196	52.16	A₁	0.9595
3127	3.198	4.029	B₂	0.9595
3125	3.2	2.863	A₁	0.9595
3125	3.2	11.26	B₂	0.9595
3112	3.213	4.202	A₁	0.9595
3112	3.214	12.96	B₂	0.9595
3109	3.217	2.444	A₁	0.9595
3107	3.218	0.0074	B₂	0.9595
3105	3.221	0.4444	B₂	0.9595
3104	3.221	23.97	A₁	0.9595
3102	3.224	2.187	B₂	0.9595
3101	3.225	6.559	A₁	0.9595
3089	3.238	15	B₂	0.9595
3088	3.238	15.2	A₁	0.9595
3083	3.243	13.54	A₁	0.9595
3083	3.244	25.58	B₂	0.9595
3080	3.247	5.231	A₁	0.9595
3075	3.252	1.532	B₂	0.9595
3075	3.252	0.5811	A₁	0.9595
1588	6.298	5.206	A₁	0.9523
1587	6.301	0.2416	B₂	0.9523
1582	6.32	23.37	A₁	0.9523
1575	6.347	181.3	A₁	0.9523
1572	6.363	36.86	B₂	0.9523
1570	6.369	14.44	A₁	0.9523
1558	6.419	45.4	B₂	0.9523
1554	6.433	14.61	A₁	0.9523
1552	6.444	395.7	B₂	0.9523
1550	6.452	8.484	B₂	0.9523
1546	6.468	242	A₁	0.9523
1532	6.526	68.66	A₁	0.9523
1524	6.563	11.5	B₂	0.9523
1523	6.566	14.44	A₁	0.9523
1518	6.587	0.7673	B₂	0.9523
1504	6.647	2.41	B₂	0.9523
1504	6.647	13.79	A₁	0.9523
1492	6.701	0.0045	B₂	0.9523
1480	6.759	0.987	A₁	0.9523
1476	6.773	36.15	B₂	0.9523
1471	6.797	20.26	A₁	0.9523
1464	6.832	49.22	B₂	0.9523
1460	6.849	60.38	B₂	0.9523
1449	6.901	20.55	A₁	0.9523
1445	6.92	63.92	B₂	0.9523
1437	6.958	18.19	A₁	0.9523
1432	6.984	42.07	B₂	0.9523
1421	7.038	1.939	A₁	0.9523
1415	7.067	0.1514	B₂	0.9523
1408	7.102	27.66	B₂	0.9523
1406	7.112	0.7446	A₁	0.9523
1394	7.171	5.653	A₁	0.9523
1387	7.21	18.61	B₂	0.9523
1381	7.241	1.821	A₁	0.9523
1368	7.312	90.37	A₁	0.9523
1361	7.346	21.74	B₂	0.9523
1360	7.352	0.0791	A₁	0.9523
1356	7.372	3.226	B₂	0.9523
1345	7.433	82.35	B₂	0.9523
1341	7.456	37.92	A₁	0.9523
1335	7.492	4.154	A₁	0.9523
1329	7.527	5.018	A₁	0.9523
1328	7.531	30.49	B₂	0.9523
1325	7.549	50.83	B₂	0.9523
1322	7.567	0.6592	A₁	0.9523
1317	7.591	11.33	B₂	0.9523
1316	7.601	104.5	A₁	0.9523
1306	7.656	5.974	B₂	0.9523
1301	7.684	324.3	B₂	0.9523
1296	7.714	115.5	A₁	0.9523
1280	7.81	245.7	B₂	0.9523
1274	7.848	123.4	A₁	0.9523
1268	7.888	51.59	A₁	0.9523
1266	7.899	166.6	B₂	0.9523
1260	7.935	93.09	A₁	0.9523
1252	7.99	8.005	B₂	0.9523
1244	8.04	33.68	A₁	0.9523
1242	8.053	204.8	B₂	0.9523
1233	8.109	7.214	A₁	0.9523
1231	8.125	103.2	B₂	0.9523
1226	8.158	32.3	B₂	0.9523
1216	8.224	16.25	B₂	0.9523
1200	8.334	308.3	B₂	0.9523
1195	8.369	3.49	B₂	0.9523
1193	8.379	5.274	A₁	0.9523
1191	8.395	32.84	A₁	0.9523
1187	8.427	16.43	B₂	0.9523
1176	8.501	0.7929	B₂	0.9523
1170	8.549	0.0511	A₁	0.9523
1137	8.792	6.935	B₂	0.9523
1134	8.816	1.337	A₁	0.9523
1127	8.872	21.55	B₂	0.9523
1123	8.907	4.588	A₁	0.9523
1099	9.1	1.787	A₁	0.9523
1095	9.132	0.7754	A₁	0.9523
1092	9.155	45.51	B₂	0.9523
1075	9.302	0.1491	A₁	0.9523
1071	9.341	91.18	B₂	0.9523
1060	9.433	1.129	A₁	0.9523
1056	9.467	83.5	B₂	0.9563
1048	9.542	0.0409	A₁	0.9563
1039	9.626	4.831	B₂	0.9563
1008	9.925	0.0065	A₁	0.9563
999.2	10.01	0.0322	B₁	0.9563
998.6	10.01	0	A₂	0.9563
995.1	10.05	1.097	A₁	0.9563
991.2	10.09	0.3401	B₁	0.9563
988.9	10.11	1.341	A₁	0.9563
987	10.13	0	A₂	0.9563
983.5	10.17	0.0518	B₁	0.9563
963.6	10.38	0.3825	B₁	0.9563
962.9	10.39	0	A₂	0.9563
948.2	10.55	0.9764	B₁	0.9563
945.9	10.57	0	A₂	0.9563
940	10.64	37.78	B₂	0.9563
920.2	10.87	2.296	A₁	0.9563
909.6	10.99	2.308	B₂	0.9563
906.7	11.03	0	A₂	0.9563
901.2	11.1	0.1376	B₁	0.9563
892.5	11.2	0	A₂	0.9563
873.2	11.45	8.21	B₁	0.9563
860.7	11.62	0.0342	B₁	0.9563
858.2	11.65	0	A₂	0.9563
854.3	11.71	1.005	A₁	0.9563
850.3	11.76	3.505	B₂	0.9563
841.4	11.89	55.53	B₂	0.9563
833.2	12	1.57	B₁	0.9563
829.6	12.05	1.562	A₁	0.9563
822.9	12.15	0	A₂	0.9563
817.3	12.23	26.89	B₁	0.9563
807.5	12.38	0.0264	B₂	0.9563
804.7	12.43	0	A₂	0.9563
798.4	12.52	2.54	B₂	0.9563
791.3	12.64	68.86	B₁	0.9563
771.7	12.96	69.75	B₁	0.9563
771	12.97	10.3	A₁	0.9563
769	13	0	A₂	0.9563
762.1	13.12	130.7	B₁	0.9563
760.6	13.15	0	A₂	0.9563
756.8	13.21	13.24	B₁	0.9563
740.3	13.51	0	A₂	0.9563
740.1	13.51	3.43	A₁	0.9563
737.9	13.55	2.927	B₁	0.9563
733.1	13.64	0	A₂	0.9563
732.4	13.65	0.0106	B₁	0.9563
720.6	13.88	15.88	B₁	0.9563
707.9	14.13	2.469	B₁	0.9563
707.7	14.13	0.1094	B₂	0.9563
706.4	14.16	0.298	A₁	0.9563
683.8	14.62	0	A₂	0.9563
682.4	14.65	15.66	B₂	0.9563
667.3	14.99	1.78	A₁	0.9563
665.2	15.03	0	A₂	0.9563
661.2	15.12	0.0066	B₁	0.9563
648.4	15.42	19.26	A₁	0.9563
648.3	15.42	42.68	B₂	0.9563
639	15.65	0	A₂	0.9563
630.6	15.86	3.126	A₁	0.9563
619.7	16.14	11.73	B₂	0.9563
617.8	16.19	0	B₁	0.9563
615.5	16.25	0.8764	B₂	0.9563
614.3	16.28	0.2189	A₁	0.9563
592.1	16.89	0	A₂	0.9563
586.5	17.05	0.1134	B₁	0.9563
579.6	17.25	0	A₂	0.9563
575.2	17.38	0.0853	B₁	0.9563
566.4	17.66	10.9	B₂	0.9563
564.1	17.73	3.763	A₁	0.9563
556.1	17.98	10.98	B₂	0.9563
546.8	18.29	0.3156	B₂	0.9563
542.3	18.44	0.0765	B₁	0.9563
535.3	18.68	6.66	A₁	0.9563
530.6	18.85	2.965	B₁	0.9563
528.2	18.93	0	A₂	0.9563
516.7	19.35	0.391	B₂	0.9563
497.8	20.09	0	A₂	0.9563
495.5	20.18	3.979	A₁	0.9563
482.5	20.73	0.0012	B₁	0.9563
476.5	20.99	2.873	B₂	0.9563
464.8	21.52	0	A₂	0.9563
461	21.69	1.702	B₁	0.9563
452.9	22.08	4.756	B₁	0.9563
451.1	22.17	0.1357	A₁	0.9563
448.4	22.3	0.0093	B₂	0.9563
444.6	22.49	0	A₂	0.9563
415.3	24.08	3.057	A₁	0.9563
384	26.04	0	A₂	0.9563
383.3	26.09	0.0098	B₁	0.9563
361.4	27.67	0	A₂	0.9563
350.9	28.5	0.0343	B₁	0.9563
349.7	28.6	0.9358	A₁	0.9563
349.1	28.64	2.095	B₂	0.9563
343.3	29.13	0.2202	B₂	0.9563
318.1	31.43	1.081	B₁	0.9563
307.4	32.53	0	A₂	0.9563
304	32.89	1.002	A₁	0.9563
292.6	34.17	1.313	B₂	0.9563
278.6	35.89	0.0057	B₁	0.9563
277.6	36.02	0.0088	A₁	0.9563
266.6	37.51	1.756	B₁	0.9563
262.1	38.16	0	A₂	0.9563
248.7	40.21	0.2227	A₁	0.9563
219.3	45.6	2.919	B₁	0.9563
215.8	46.34	1.956	B₂	0.9563
195.9	51.05	0	A₂	0.9563
178.6	55.98	12.24	B₂	0.9563
166.6	60.02	0.132	B₁	0.9563
153.3	65.24	0.0115	A₁	0.9563
140.8	71.04	0	A₂	0.9563
128.6	77.77	0	A₂	0.9563
114.3	87.48	0.1941	B₁	0.9563
108.1	92.48	0	A₂	0.9563
94.34	106	0.0216	B₁	0.9563
77.74	128.6	2.571	B₁	0.9563
69.43	144	0	A₂	0.9563
46.95	213	1.042	B₁	0.9563
29.82	335.4	0.151	B₁	0.9563
27.85	359	0	A₂	0.9563
9.318	1073	0	B₁	0.9563
7.228	1384	0	A₂	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