NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3127	3.198	1.56	A'	0.9597
3122	3.203	4.37	A'	0.9597
3119	3.206	6.3	A'	0.9597
3114	3.212	2.19	A'	0.9597
3109	3.216	1.62	A'	0.9597
3109	3.217	0.896	A'	0.9597
3107	3.219	9.15	A'	0.9597
3107	3.219	0.92	A'	0.9597
3102	3.224	0.52	A'	0.9597
3100	3.226	1.04	A'	0.9597
3093	3.233	0.273	A'	0.9597
3091	3.235	0.331	A'	0.9597
3090	3.236	0.289	A'	0.9597
3089	3.238	0.323	A'	0.9597
3084	3.243	1.72	A'	0.9597
3082	3.244	3.59	A'	0.9597
3081	3.245	0.0786	A'	0.9597
3080	3.247	0.802	A'	0.9597
3079	3.247	0.217	A'	0.9597
3079	3.248	0.567	A'	0.9597
1590	6.289	15.8	A'	0.9691
1585	6.308	98.1	A'	0.9691
1577	6.343	36	A'	0.9691
1562	6.403	370	A'	0.9691
1556	6.427	31.8	A'	0.9691
1551	6.447	960	A'	0.9691
1542	6.487	333	A'	0.9691
1537	6.508	957	A'	0.9691
1534	6.517	94.7	A'	0.9691
1520	6.581	122	A'	0.9691
1515	6.599	126	A'	0.9691
1505	6.646	104	A'	0.9691
1498	6.675	118	A'	0.9691
1489	6.714	406	A'	0.9691
1480	6.756	35.2	A'	0.9691
1456	6.867	238	A'	0.9691
1445	6.922	99.5	A'	0.9691
1437	6.96	176	A'	0.9691
1432	6.984	53.6	A'	0.9691
1428	7.003	59	A'	0.9691
1425	7.019	2.93	A'	0.9691
1390	7.194	13.5	A'	0.9691
1384	7.226	21.3	A'	0.9691
1367	7.318	57.6	A'	0.9691
1357	7.369	37.7	A'	0.9691
1351	7.399	24.4	A'	0.9691
1347	7.424	688	A'	0.9691
1333	7.505	1.04e+3	A'	0.9691
1328	7.529	1.59	A'	0.9691
1322	7.565	6.65	A'	0.9691
1300	7.69	51.3	A'	0.9691
1280	7.814	155	A'	0.9691
1270	7.873	277	A'	0.9691
1269	7.883	380	A'	0.9691
1261	7.933	21.6	A'	0.9691
1255	7.968	132	A'	0.9691
1247	8.019	127	A'	0.9691
1242	8.051	355	A'	0.9691
1232	8.118	358	A'	0.9691
1225	8.165	22.6	A'	0.9691
1220	8.195	851	A'	0.9691
1212	8.254	194	A'	0.9691
1200	8.336	35.7	A'	0.9691
1184	8.444	14.9	A'	0.9691
1172	8.531	48.9	A'	0.9691
1159	8.626	826	A'	0.9691
1151	8.691	66	A'	0.9691
1138	8.789	24.1	A'	0.9691
1132	8.837	91.2	A'	0.9691
1121	8.918	24.1	A'	0.9691
1092	9.154	23.2	A'	0.9691
1080	9.257	1.49	A'	0.9794
1057	9.462	5.49	A'	0.9794
1051	9.519	162	A'	0.9794
1041	9.61	11.9	A'	0.9794
1003	9.974	0.0281	A"	0.9794
1002	9.976	0.037	A"	0.9794
997.5	10.03	25.1	A'	0.9794
977	10.24	1.16	A"	0.9794
976.2	10.24	0.385	A"	0.9794
969.5	10.31	0.256	A"	0.9794
968.3	10.33	0.219	A"	0.9794
956.8	10.45	0.489	A"	0.9794
954.1	10.48	1.64	A"	0.9794
951.8	10.51	0.22	A"	0.9794
915.6	10.92	2	A'	0.9794
896.1	11.16	9.18	A"	0.9794
887.9	11.26	49.3	A"	0.9794
886.8	11.28	27.6	A'	0.9794
883	11.33	0.0409	A"	0.9794
881.2	11.35	0.642	A"	0.9794
863.1	11.59	12.2	A'	0.9794
858.8	11.64	19.8	A'	0.9794
856.4	11.68	12.4	A'	0.9794
840.8	11.89	26.5	A"	0.9794
835.1	11.97	7.69	A"	0.9794
832.8	12.01	34.2	A"	0.9794
825.9	12.11	0.137	A"	0.9794
819.8	12.2	1.85	A'	0.9794
817.6	12.23	17.6	A"	0.9794
797.1	12.55	0.193	A'	0.9794
776	12.89	0.463	A"	0.9794
767.1	13.04	1.65	A"	0.9794
758.1	13.19	39.6	A"	0.9794
753.3	13.27	32.1	A"	0.9794
739.6	13.52	4.96	A'	0.9794
736	13.59	7.49	A"	0.9794
723.4	13.82	7.93	A'	0.9794
717.4	13.94	9.81	A"	0.9794
693.3	14.42	0.212	A"	0.9794
688.6	14.52	14.5	A'	0.9794
684.3	14.61	10.4	A'	0.9794
660.9	15.13	0.979	A'	0.9794
654.6	15.28	0.639	A"	0.9794
606.9	16.48	2.05	A"	0.9794
597.7	16.73	26.4	A'	0.9794
563.4	17.75	228	A'	0.9794
552.5	18.1	1.21	A"	0.9794
548.9	18.22	38.5	A'	0.9794
531.8	18.8	6.27	A'	0.9794
522.3	19.15	0.824	A"	0.9794
518.4	19.29	18.1	A'	0.9794
511.8	19.54	6.48	A'	0.9794
504.3	19.83	0.0557	A"	0.9794
498.7	20.05	1.04	A'	0.9794
495.5	20.18	0.455	A"	0.9794
486.1	20.57	3.69	A"	0.9794
471.6	21.21	15.9	A'	0.9794
459	21.78	32.5	A'	0.9794
453.8	22.04	0.142	A"	0.9794
438.7	22.79	0.0468	A"	0.9794
429.6	23.28	1.71	A'	0.9794
414.9	24.1	0.814	A'	0.9794
407.2	24.56	10.2	A"	0.9794
384.4	26.02	0.439	A"	0.9794
369.8	27.04	0.517	A"	0.9794
365.9	27.33	0.716	A'	0.9794
346.8	28.83	0.385	A"	0.9794
298	33.56	0.0249	A'	0.9794
288.5	34.67	0.215	A"	0.9794
260.7	38.36	0.527	A"	0.9794
243.6	41.05	6.69	A"	0.9794
243.6	41.06	0.518	A'	0.9794
199.6	50.1	6.02	A"	0.9794
177.4	56.37	0.0285	A"	0.9794
173.8	57.54	2.94	A'	0.9794
151.8	65.9	0.141	A"	0.9794
142	70.43	1.42	A'	0.9794
123.8	80.75	0.0789	A"	0.9794
97.29	102.8	0.377	A"	0.9794
91.36	109.5	0.0365	A"	0.9794
63.62	157.2	0.284	A'	0.9794
47.23	211.8	0.0008	A"	0.9794
36.66	272.8	0.0114	A"	0.9794
21.44	466.5	0.0009	A"	0.9794
17.97	556.5	0.828	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