NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3139	3.186	0.74	A'	0.9597
3123	3.202	1.56	A'	0.9597
3108	3.217	2.94	A'	0.9597
3107	3.219	6.83	A'	0.9597
3107	3.219	1.39	A'	0.9597
3105	3.22	2.95	A'	0.9597
3105	3.221	0.453	A'	0.9597
3101	3.225	0.485	A'	0.9597
3097	3.229	1.79	A'	0.9597
3096	3.23	0.336	A'	0.9597
3096	3.23	0.202	A'	0.9597
3091	3.235	1.3	A'	0.9597
3090	3.236	0.896	A'	0.9597
3086	3.241	2.13	A'	0.9597
3082	3.244	1.77	A'	0.9597
3082	3.245	0.861	A'	0.9597
3082	3.245	3.22	A'	0.9597
3080	3.247	0.51	A'	0.9597
3079	3.247	0.9	A'	0.9597
3078	3.249	0.0084	A'	0.9597
1599	6.252	0.0017	A'	0.9691
1578	6.337	36.3	A'	0.9691
1570	6.369	189	A'	0.9691
1563	6.399	102	A'	0.9691
1561	6.407	114	A'	0.9691
1552	6.443	402	A'	0.9691
1549	6.458	244	A'	0.9691
1537	6.505	319	A'	0.9691
1525	6.556	242	A'	0.9691
1512	6.615	228	A'	0.9691
1509	6.627	381	A'	0.9691
1498	6.674	159	A'	0.9691
1485	6.734	124	A'	0.9691
1473	6.791	915	A'	0.9691
1469	6.806	143	A'	0.9691
1458	6.858	33.5	A'	0.9691
1446	6.917	155	A'	0.9691
1431	6.986	201	A'	0.9691
1429	6.996	0.718	A'	0.9691
1426	7.011	26.1	A'	0.9691
1416	7.061	159	A'	0.9691
1390	7.194	94.3	A'	0.9691
1378	7.259	487	A'	0.9691
1362	7.341	40.2	A'	0.9691
1349	7.411	802	A'	0.9691
1349	7.414	830	A'	0.9691
1343	7.448	365	A'	0.9691
1331	7.515	756	A'	0.9691
1328	7.53	91.5	A'	0.9691
1320	7.578	67.7	A'	0.9691
1311	7.626	184	A'	0.9691
1304	7.668	1.53e+3	A'	0.9691
1289	7.758	93.5	A'	0.9691
1279	7.817	0.706	A'	0.9691
1264	7.911	35.5	A'	0.9691
1247	8.018	16.5	A'	0.9691
1239	8.074	217	A'	0.9691
1229	8.14	33.6	A'	0.9691
1225	8.16	29.9	A'	0.9691
1218	8.212	180	A'	0.9691
1204	8.303	203	A'	0.9691
1199	8.341	710	A'	0.9691
1192	8.392	68.5	A'	0.9691
1174	8.516	58.4	A'	0.9691
1168	8.564	67.2	A'	0.9691
1162	8.605	17.1	A'	0.9691
1156	8.648	640	A'	0.9691
1131	8.839	642	A'	0.9691
1122	8.913	5.35	A'	0.9691
1112	8.993	12.4	A'	0.9691
1101	9.085	54.5	A'	0.9691
1053	9.494	15.3	A'	0.9794
1039	9.628	33.6	A'	0.9794
1035	9.661	10.8	A'	0.9794
1023	9.772	1.41	A'	0.9794
1006	9.945	0.0135	A"	0.9794
1004	9.959	0.256	A"	0.9794
1000	10	0.029	A"	0.9794
994.9	10.05	122	A'	0.9794
979.4	10.21	0.118	A"	0.9794
969.1	10.32	4.82	A"	0.9794
968.2	10.33	0.523	A"	0.9794
958.9	10.43	98.4	A'	0.9794
955.8	10.46	2.35	A"	0.9794
917.1	10.9	13.8	A'	0.9794
913.9	10.94	7.68	A"	0.9794
908.6	11.01	0.146	A"	0.9794
897.9	11.14	0.405	A'	0.9794
894.4	11.18	46.5	A"	0.9794
886.9	11.28	34.6	A"	0.9794
876.2	11.41	3.27	A"	0.9794
872.3	11.46	1.32	A"	0.9794
870.6	11.49	101	A'	0.9794
856.4	11.68	0.0277	A"	0.9794
855.1	11.69	0.0437	A"	0.9794
843.1	11.86	7.45	A"	0.9794
827	12.09	4.05	A'	0.9794
824.4	12.13	9.74	A"	0.9794
804.4	12.43	21.9	A'	0.9794
781.9	12.79	3.01	A'	0.9794
765	13.07	3.97	A"	0.9794
758.5	13.18	22.2	A"	0.9794
755.6	13.23	72.4	A"	0.9794
755.3	13.24	0.262	A"	0.9794
751.6	13.3	14.6	A'	0.9794
747.7	13.37	0.179	A"	0.9794
732.9	13.64	5	A"	0.9794
725	13.79	0.938	A"	0.9794
723	13.83	24.6	A'	0.9794
700.8	14.27	9	A'	0.9794
695.3	14.38	5.92	A"	0.9794
663.8	15.06	0.329	A"	0.9794
655.8	15.25	2.81	A"	0.9794
631.5	15.84	25.2	A'	0.9794
628.8	15.9	20.8	A'	0.9794
617.8	16.19	1.83	A'	0.9794
612.3	16.33	11.6	A'	0.9794
607.5	16.46	38	A'	0.9794
573.7	17.43	17.5	A'	0.9794
539.6	18.53	77.3	A'	0.9794
525	19.05	1.66	A"	0.9794
517.7	19.32	22.1	A'	0.9794
511.4	19.55	0.621	A"	0.9794
508.7	19.66	0.0012	A"	0.9794
500.4	19.98	59.4	A'	0.9794
493.3	20.27	0.356	A"	0.9794
479.6	20.85	14.5	A'	0.9794
463.2	21.59	11.9	A'	0.9794
453.3	22.06	0.116	A"	0.9794
443.8	22.53	10.9	A"	0.9794
430	23.26	7.98	A"	0.9794
423	23.64	4.16	A"	0.9794
420.7	23.77	24.3	A'	0.9794
404.7	24.71	4.77	A"	0.9794
391.1	25.57	0.415	A"	0.9794
374.3	26.72	13.1	A'	0.9794
337.1	29.66	0.0032	A"	0.9794
303	33.01	0.0429	A"	0.9794
271.4	36.85	39.7	A'	0.9794
269.8	37.07	9.3	A'	0.9794
252.4	39.62	0.551	A"	0.9794
250.7	39.89	10.7	A'	0.9794
236.9	42.22	0.369	A"	0.9794
222.7	44.9	2.49	A"	0.9794
202.2	49.45	0.244	A"	0.9794
183.2	54.58	3.84	A'	0.9794
153.9	64.99	0.113	A"	0.9794
122.1	81.93	0.32	A"	0.9794
106.7	93.72	5.45	A'	0.9794
98.19	101.8	0.0807	A"	0.9794
79.47	125.8	0.848	A'	0.9794
78.68	127.1	0.171	A"	0.9794
42.37	236	0.187	A"	0.9794
39.49	253.2	2.54	A"	0.9794
16.03	623.8	0.0149	A"	0.9794
11.93	838.5	0.0089	A"	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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