NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3157	3.167	12.2	A₁	0.9595
3135	3.19	0.136	A₁	0.9595
3135	3.19	113	B₂	0.9595
3129	3.196	52.2	A₁	0.9595
3127	3.198	4.03	B₂	0.9595
3125	3.2	2.86	A₁	0.9595
3125	3.2	11.3	B₂	0.9595
3112	3.213	4.2	A₁	0.9595
3112	3.214	13	B₂	0.9595
3109	3.217	2.44	A₁	0.9595
3107	3.218	0.0074	B₂	0.9595
3105	3.221	0.444	B₂	0.9595
3104	3.221	24	A₁	0.9595
3102	3.224	2.19	B₂	0.9595
3101	3.225	6.56	A₁	0.9595
3089	3.238	15	B₂	0.9595
3088	3.238	15.2	A₁	0.9595
3083	3.243	13.5	A₁	0.9595
3083	3.244	25.6	B₂	0.9595
3080	3.247	5.23	A₁	0.9595
3075	3.252	1.53	B₂	0.9595
3075	3.252	0.581	A₁	0.9595
1588	6.298	5.21	A₁	0.9523
1587	6.301	0.242	B₂	0.9523
1582	6.32	23.4	A₁	0.9523
1575	6.347	181	A₁	0.9523
1572	6.363	36.9	B₂	0.9523
1570	6.369	14.4	A₁	0.9523
1558	6.419	45.4	B₂	0.9523
1554	6.433	14.6	A₁	0.9523
1552	6.444	396	B₂	0.9523
1550	6.452	8.48	B₂	0.9523
1546	6.468	242	A₁	0.9523
1532	6.526	68.7	A₁	0.9523
1524	6.563	11.5	B₂	0.9523
1523	6.566	14.4	A₁	0.9523
1518	6.587	0.767	B₂	0.9523
1504	6.647	2.41	B₂	0.9523
1504	6.647	13.8	A₁	0.9523
1492	6.701	0.0045	B₂	0.9523
1480	6.759	0.987	A₁	0.9523
1476	6.773	36.2	B₂	0.9523
1471	6.797	20.3	A₁	0.9523
1464	6.832	49.2	B₂	0.9523
1460	6.849	60.4	B₂	0.9523
1449	6.901	20.6	A₁	0.9523
1445	6.92	63.9	B₂	0.9523
1437	6.958	18.2	A₁	0.9523
1432	6.984	42.1	B₂	0.9523
1421	7.038	1.94	A₁	0.9523
1415	7.067	0.151	B₂	0.9523
1408	7.102	27.7	B₂	0.9523
1406	7.112	0.745	A₁	0.9523
1394	7.171	5.65	A₁	0.9523
1387	7.21	18.6	B₂	0.9523
1381	7.241	1.82	A₁	0.9523
1368	7.312	90.4	A₁	0.9523
1361	7.346	21.7	B₂	0.9523
1360	7.352	0.0791	A₁	0.9523
1356	7.372	3.23	B₂	0.9523
1345	7.433	82.4	B₂	0.9523
1341	7.456	37.9	A₁	0.9523
1335	7.492	4.15	A₁	0.9523
1329	7.527	5.02	A₁	0.9523
1328	7.531	30.5	B₂	0.9523
1325	7.549	50.8	B₂	0.9523
1322	7.567	0.659	A₁	0.9523
1317	7.591	11.3	B₂	0.9523
1316	7.601	104	A₁	0.9523
1306	7.656	5.97	B₂	0.9523
1301	7.684	324	B₂	0.9523
1296	7.714	116	A₁	0.9523
1280	7.81	246	B₂	0.9523
1274	7.848	123	A₁	0.9523
1268	7.888	51.6	A₁	0.9523
1266	7.899	167	B₂	0.9523
1260	7.935	93.1	A₁	0.9523
1252	7.99	8.01	B₂	0.9523
1244	8.04	33.7	A₁	0.9523
1242	8.053	205	B₂	0.9523
1233	8.109	7.21	A₁	0.9523
1231	8.125	103	B₂	0.9523
1226	8.158	32.3	B₂	0.9523
1216	8.224	16.2	B₂	0.9523
1200	8.334	308	B₂	0.9523
1195	8.369	3.49	B₂	0.9523
1193	8.379	5.27	A₁	0.9523
1191	8.395	32.8	A₁	0.9523
1187	8.427	16.4	B₂	0.9523
1176	8.501	0.793	B₂	0.9523
1170	8.549	0.0511	A₁	0.9523
1137	8.792	6.93	B₂	0.9523
1134	8.816	1.34	A₁	0.9523
1127	8.872	21.5	B₂	0.9523
1123	8.907	4.59	A₁	0.9523
1099	9.1	1.79	A₁	0.9523
1095	9.132	0.775	A₁	0.9523
1092	9.155	45.5	B₂	0.9523
1075	9.302	0.149	A₁	0.9523
1071	9.341	91.2	B₂	0.9523
1060	9.433	1.13	A₁	0.9523
1056	9.467	83.5	B₂	0.9563
1048	9.542	0.0409	A₁	0.9563
1039	9.626	4.83	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	1.1	A₁	0.9563
991.2	10.09	0.34	B₁	0.9563
988.9	10.11	1.34	A₁	0.9563
987	10.13	0	A₂	0.9563
983.5	10.17	0.0518	B₁	0.9563
963.6	10.38	0.383	B₁	0.9563
962.9	10.39	0	A₂	0.9563
948.2	10.55	0.976	B₁	0.9563
945.9	10.57	0	A₂	0.9563
940	10.64	37.8	B₂	0.9563
920.2	10.87	2.3	A₁	0.9563
909.6	10.99	2.31	B₂	0.9563
906.7	11.03	0	A₂	0.9563
901.2	11.1	0.138	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	1.01	A₁	0.9563
850.3	11.76	3.51	B₂	0.9563
841.4	11.89	55.5	B₂	0.9563
833.2	12	1.57	B₁	0.9563
829.6	12.05	1.56	A₁	0.9563
822.9	12.15	0	A₂	0.9563
817.3	12.23	26.9	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	68.9	B₁	0.9563
771.7	12.96	69.8	B₁	0.9563
771	12.97	10.3	A₁	0.9563
769	13	0	A₂	0.9563
762.1	13.12	131	B₁	0.9563
760.6	13.15	0	A₂	0.9563
756.8	13.21	13.2	B₁	0.9563
740.3	13.51	0	A₂	0.9563
740.1	13.51	3.43	A₁	0.9563
737.9	13.55	2.93	B₁	0.9563
733.1	13.64	0	A₂	0.9563
732.4	13.65	0.0106	B₁	0.9563
720.6	13.88	15.9	B₁	0.9563
707.9	14.13	2.47	B₁	0.9563
707.7	14.13	0.109	B₂	0.9563
706.4	14.16	0.298	A₁	0.9563
683.8	14.62	0	A₂	0.9563
682.4	14.65	15.7	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	19.3	A₁	0.9563
648.3	15.42	42.7	B₂	0.9563
639	15.65	0	A₂	0.9563
630.6	15.86	3.13	A₁	0.9563
619.7	16.14	11.7	B₂	0.9563
617.8	16.19	0	B₁	0.9563
615.5	16.25	0.876	B₂	0.9563
614.3	16.28	0.219	A₁	0.9563
592.1	16.89	0	A₂	0.9563
586.5	17.05	0.113	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	3.76	A₁	0.9563
556.1	17.98	11	B₂	0.9563
546.8	18.29	0.316	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	2.96	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	3.98	A₁	0.9563
482.5	20.73	0.0012	B₁	0.9563
476.5	20.99	2.87	B₂	0.9563
464.8	21.52	0	A₂	0.9563
461	21.69	1.7	B₁	0.9563
452.9	22.08	4.76	B₁	0.9563
451.1	22.17	0.136	A₁	0.9563
448.4	22.3	0.0093	B₂	0.9563
444.6	22.49	0	A₂	0.9563
415.3	24.08	3.06	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	0.936	A₁	0.9563
349.1	28.64	2.1	B₂	0.9563
343.3	29.13	0.22	B₂	0.9563
318.1	31.43	1.08	B₁	0.9563
307.4	32.53	0	A₂	0.9563
304	32.89	1	A₁	0.9563
292.6	34.17	1.31	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	1.76	B₁	0.9563
262.1	38.16	0	A₂	0.9563
248.7	40.21	0.223	A₁	0.9563
219.3	45.6	2.92	B₁	0.9563
215.8	46.34	1.96	B₂	0.9563
195.9	51.05	0	A₂	0.9563
178.6	55.98	12.2	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	0.194	B₁	0.9563
108.1	92.48	0	A₂	0.9563
94.34	106	0.0216	B₁	0.9563
77.74	128.6	2.57	B₁	0.9563
69.43	144	0	A₂	0.9563
46.95	213	1.04	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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