NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3127	3.198	2.02	A'	0.9597
3125	3.2	0.769	A'	0.9597
3111	3.215	0.377	A'	0.9597
3108	3.217	0.38	A'	0.9597
3102	3.224	0.0105	A'	0.9597
3096	3.23	1.59	A'	0.9597
3095	3.231	0.0677	A'	0.9597
3094	3.232	0.144	A'	0.9597
3094	3.232	0.162	A'	0.9597
3085	3.241	0.129	A'	0.9597
3083	3.243	0.0407	A'	0.9597
3083	3.244	0.113	A'	0.9597
3082	3.244	0.18	A'	0.9597
3080	3.247	0.028	A'	0.9597
3076	3.251	0.244	A'	0.9597
3073	3.254	0.0302	A'	0.9597
1614	6.195	80.8	A'	0.9691
1603	6.237	100	A'	0.9691
1589	6.292	160	A'	0.9691
1586	6.304	334	A'	0.9691
1580	6.328	125	A'	0.9691
1574	6.355	359	A'	0.9691
1564	6.394	91	A'	0.9691
1553	6.44	15.2	A'	0.9691
1538	6.5	2.83	A'	0.9691
1536	6.508	29.4	A'	0.9691
1524	6.561	77.8	A'	0.9691
1518	6.588	6.96	A'	0.9691
1499	6.673	40.1	A'	0.9691
1492	6.702	24.5	A'	0.9691
1487	6.725	0.0652	A'	0.9691
1468	6.814	79.9	A'	0.9691
1462	6.838	76.1	A'	0.9691
1455	6.873	105	A'	0.9691
1449	6.902	26.5	A'	0.9691
1434	6.973	5.1	A'	0.9691
1431	6.988	36.6	A'	0.9691
1421	7.039	36.3	A'	0.9691
1418	7.052	77.8	A'	0.9691
1406	7.112	8.64	A'	0.9691
1394	7.173	34.9	A'	0.9691
1389	7.202	10.1	A'	0.9691
1379	7.254	27.9	A'	0.9691
1370	7.3	41.6	A'	0.9691
1369	7.306	186	A'	0.9691
1365	7.328	44.8	A'	0.9691
1352	7.395	21.7	A'	0.9691
1342	7.45	116	A'	0.9691
1334	7.495	72.9	A'	0.9691
1328	7.53	117	A'	0.9691
1311	7.625	83.5	A'	0.9691
1305	7.662	82.4	A'	0.9691
1293	7.732	158	A'	0.9691
1266	7.899	66	A'	0.9691
1257	7.954	78.4	A'	0.9691
1251	7.997	65.7	A'	0.9691
1239	8.07	24.3	A'	0.9691
1227	8.148	95	A'	0.9691
1216	8.221	53.2	A'	0.9691
1215	8.232	85.8	A'	0.9691
1211	8.258	15.5	A'	0.9691
1188	8.416	88.7	A'	0.9691
1185	8.437	30.9	A'	0.9691
1170	8.545	30	A'	0.9691
1163	8.597	42.4	A'	0.9691
1153	8.675	23.7	A'	0.9691
1152	8.683	24.6	A'	0.9691
1137	8.798	1.65	A'	0.9691
1109	9.021	8.83	A'	0.9691
1098	9.11	34.1	A'	0.9691
1086	9.205	16.9	A'	0.9794
1084	9.226	17.4	A'	0.9691
1053	9.498	18.4	A'	0.9794
1020	9.802	10.9	A'	0.9794
999.9	10	0.135	A"	0.9794
998.3	10.02	4.61	A'	0.9794
995.8	10.04	0.0683	A"	0.9794
989.7	10.1	0.129	A"	0.9794
985.1	10.15	0.0117	A"	0.9794
982.6	10.18	0.0095	A"	0.9794
966.1	10.35	1.02	A"	0.9794
960	10.42	14.3	A"	0.9794
946.3	10.57	9.79	A'	0.9794
931.4	10.74	37.4	A"	0.9794
930.8	10.74	2.29	A'	0.9794
921.5	10.85	9.45	A"	0.9794
912.3	10.96	0.669	A"	0.9794
885.7	11.29	6.01	A'	0.9794
872.6	11.46	51.6	A"	0.9794
863.6	11.58	0.969	A'	0.9794
839.9	11.91	5.99	A'	0.9794
835.7	11.97	4.36	A"	0.9794
825.9	12.11	3.23	A"	0.9794
824.7	12.13	11.2	A'	0.9794
811.4	12.32	0.137	A"	0.9794
799.7	12.5	1.08	A"	0.9794
791.7	12.63	68.4	A"	0.9794
786.4	12.72	2.95	A'	0.9794
765.9	13.06	11.4	A'	0.9794
746	13.41	0.0059	A"	0.9794
737	13.57	0.304	A"	0.9794
728.4	13.73	0.281	A"	0.9794
714.5	14	13.2	A"	0.9794
710.1	14.08	3.75	A'	0.9794
709.1	14.1	1.07	A"	0.9794
692.8	14.43	0.357	A'	0.9794
688.8	14.52	0.944	A'	0.9794
675.1	14.81	1.41	A"	0.9794
659.4	15.17	0.933	A"	0.9794
652.7	15.32	10.5	A'	0.9794
643.2	15.55	1.21	A'	0.9794
623.8	16.03	6.12	A'	0.9794
614.5	16.27	1.19	A"	0.9794
610.8	16.37	4.75	A"	0.9794
599.2	16.69	6.68	A"	0.9794
599.1	16.69	2.32	A'	0.9794
589.3	16.97	0.594	A"	0.9794
581.4	17.2	14.1	A'	0.9794
576.5	17.35	0.351	A"	0.9794
563.7	17.74	3.66	A'	0.9794
558.2	17.92	0.0189	A"	0.9794
536	18.66	1.87	A'	0.9794
533.1	18.76	0.835	A"	0.9794
528.9	18.91	0.168	A'	0.9794
509.5	19.63	0.628	A"	0.9794
507.5	19.7	1.29	A'	0.9794
497.2	20.11	3.86	A"	0.9794
486.8	20.54	2.07	A'	0.9794
466.1	21.45	0.133	A"	0.9794
452.9	22.08	0.0044	A"	0.9794
442.5	22.6	4.21	A'	0.9794
429.3	23.29	3.49	A'	0.9794
416.4	24.02	0.0239	A"	0.9794
402.9	24.82	0.189	A'	0.9794
373.1	26.8	0.114	A'	0.9794
367.9	27.18	0.78	A"	0.9794
361.4	27.67	5.22	A'	0.9794
357.3	27.99	4.69	A"	0.9794
342.4	29.21	0.0035	A"	0.9794
320.3	31.22	0.0498	A"	0.9794
310.8	32.18	1.34	A'	0.9794
294.6	33.94	1.08	A'	0.9794
275.7	36.27	1.19	A'	0.9794
275.3	36.32	1.74	A"	0.9794
266.9	37.47	0.134	A"	0.9794
237.4	42.13	3.79	A'	0.9794
232.1	43.08	0.0129	A"	0.9794
218.7	45.73	0.0953	A"	0.9794
184.5	54.21	0.0859	A"	0.9794
159.5	62.68	0.0017	A"	0.9794
130.7	76.5	0.0848	A"	0.9794
111.2	89.91	0.0954	A"	0.9794
95.63	104.6	4.87	A"	0.9794
79.13	126.4	4.62	A"	0.9794
44.56	224.4	0.284	A"	0.9794
33.95	294.5	0.28	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