NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3116	3.209	5.43	A'	0.9597
3116	3.209	16.6	A'	0.9597
3094	3.232	23.9	A'	0.9597
3094	3.232	31.5	A'	0.9597
3094	3.233	0.714	A'	0.9597
3093	3.233	1.06	A'	0.9597
3082	3.245	3.06	A'	0.9597
3082	3.245	27.7	A'	0.9597
3076	3.251	5.11	A'	0.9597
3075	3.252	9.39	A'	0.9597
3073	3.255	0.404	A'	0.9597
3071	3.256	1.53	A'	0.9597
3071	3.256	0.993	A'	0.9597
3069	3.258	0.0492	A'	0.9597
3067	3.261	0.485	A'	0.9597
3067	3.261	0.437	A'	0.9597
3065	3.263	2.72	A'	0.9597
3065	3.263	3.24	A'	0.9597
1614	6.196	5.78	A'	0.9691
1604	6.233	99.2	A'	0.9691
1599	6.253	47.1	A'	0.9691
1588	6.298	54	A'	0.9691
1585	6.311	25	A'	0.9691
1580	6.328	57	A'	0.9691
1576	6.345	10.7	A'	0.9691
1567	6.382	157	A'	0.9691
1564	6.396	0.0063	A'	0.9691
1549	6.457	25.5	A'	0.9691
1543	6.482	2.16	A'	0.9691
1527	6.55	9.56	A'	0.9691
1503	6.654	0.169	A'	0.9691
1500	6.667	7.65	A'	0.9691
1486	6.731	31.2	A'	0.9691
1479	6.761	0.868	A'	0.9691
1477	6.772	7.14	A'	0.9691
1461	6.845	0.954	A'	0.9691
1458	6.858	8.5	A'	0.9691
1435	6.968	0.166	A'	0.9691
1430	6.993	8	A'	0.9691
1425	7.015	1.14	A'	0.9691
1424	7.022	0.0612	A'	0.9691
1424	7.023	0.0468	A'	0.9691
1407	7.11	0.0004	A'	0.9691
1401	7.14	2.15	A'	0.9691
1399	7.149	0.494	A'	0.9691
1387	7.211	2.64	A'	0.9691
1387	7.212	35.8	A'	0.9691
1373	7.282	4.74	A'	0.9691
1362	7.343	1.95	A'	0.9691
1356	7.376	31.2	A'	0.9691
1345	7.432	32.6	A'	0.9691
1345	7.433	22.2	A'	0.9691
1344	7.443	21	A'	0.9691
1322	7.564	4.26	A'	0.9691
1303	7.674	45.9	A'	0.9691
1297	7.709	5.82	A'	0.9691
1293	7.735	2.69	A'	0.9691
1278	7.827	49.1	A'	0.9691
1258	7.95	12.6	A'	0.9691
1257	7.956	26.4	A'	0.9691
1238	8.075	0.151	A'	0.9691
1230	8.132	191	A'	0.9691
1210	8.267	1.18	A'	0.9691
1199	8.343	0.926	A'	0.9691
1189	8.41	25.2	A'	0.9691
1187	8.427	0.0115	A'	0.9691
1184	8.447	7.92	A'	0.9691
1176	8.501	0.0544	A'	0.9691
1170	8.551	0.864	A'	0.9691
1169	8.557	1.31	A'	0.9691
1158	8.634	5.26	A'	0.9691
1151	8.691	0.0196	A'	0.9691
1144	8.739	1.42	A'	0.9691
1118	8.947	16.2	A'	0.9691
1107	9.035	0.524	A'	0.9691
1081	9.246	0.331	A'	0.9691
1077	9.281	3.43	A'	0.9794
1072	9.331	4.56	A'	0.9794
1068	9.363	0.47	A'	0.9794
1002	9.984	0.183	A'	0.9794
986.3	10.14	0.0002	A'	0.9794
980.5	10.2	0.582	A"	0.9794
980.1	10.2	1.73	A'	0.9794
976.8	10.24	1.04	A"	0.9794
968.3	10.33	0.0018	A"	0.9794
968	10.33	0.0001	A"	0.9794
958.1	10.44	0.0001	A"	0.9794
953.8	10.48	0.0001	A"	0.9794
924.6	10.82	0.0001	A"	0.9794
915.5	10.92	0	A"	0.9794
899.3	11.12	93.3	A"	0.9794
893.2	11.2	14.1	A'	0.9794
890.9	11.22	0.209	A'	0.9794
884.2	11.31	0.007	A"	0.9794
876	11.42	31.1	A"	0.9794
867.8	11.52	0.0063	A"	0.9794
840.8	11.89	0.375	A'	0.9794
839.2	11.92	44	A"	0.9794
814.2	12.28	0.0005	A"	0.9794
813.7	12.29	4.44	A'	0.9794
812	12.32	3.15	A"	0.9794
809.4	12.35	1.92	A'	0.9794
801.9	12.47	0.0006	A"	0.9794
796	12.56	8.73	A"	0.9794
790.2	12.66	0.112	A'	0.9794
787.8	12.69	0.88	A'	0.9794
786.1	12.72	11.2	A"	0.9794
761.2	13.14	0.0127	A'	0.9794
759	13.18	6.13	A"	0.9794
753	13.28	0	A"	0.9794
749.4	13.34	11	A"	0.9794
728	13.74	16.3	A"	0.9794
726	13.77	10.6	A'	0.9794
721.3	13.86	0.0031	A"	0.9794
690.6	14.48	5.62	A"	0.9794
685.3	14.59	0.0001	A"	0.9794
658.3	15.19	0.0856	A'	0.9794
655.3	15.26	0.655	A'	0.9794
650.6	15.37	1.72	A"	0.9794
647.9	15.44	0	A"	0.9794
643.8	15.53	0.0106	A'	0.9794
634.7	15.76	0.494	A'	0.9794
619.1	16.15	0.295	A"	0.9794
617.4	16.2	6.91	A'	0.9794
605.4	16.52	0.452	A'	0.9794
602.4	16.6	0	A"	0.9794
576.8	17.34	0	A"	0.9794
565.4	17.69	0.345	A'	0.9794
544.3	18.37	0.245	A'	0.9794
541.3	18.47	12.1	A"	0.9794
536.1	18.65	0.0024	A"	0.9794
535.5	18.67	0.392	A"	0.9794
527.7	18.95	0.0285	A'	0.9794
524.9	19.05	11.8	A'	0.9794
511.5	19.55	0.0424	A"	0.9794
498	20.08	0	A"	0.9794
495.1	20.2	0.509	A'	0.9794
487.6	20.51	1.74	A"	0.9794
484.5	20.64	0.184	A'	0.9794
463.4	21.58	1.66	A'	0.9794
458.1	21.83	0.488	A"	0.9794
449.4	22.25	0.0083	A'	0.9794
431.3	23.19	0.0315	A'	0.9794
401.4	24.91	6.33	A'	0.9794
386.8	25.85	0	A"	0.9794
372.6	26.84	0.139	A"	0.9794
371	26.95	0.433	A'	0.9794
365.7	27.34	0.13	A'	0.9794
350.3	28.55	0	A"	0.9794
334.2	29.93	0.563	A'	0.9794
329.8	30.32	0.0429	A"	0.9794
301.1	33.21	0	A"	0.9794
290.3	34.45	0.345	A"	0.9794
260.2	38.43	0	A"	0.9794
256.1	39.05	0.514	A'	0.9794
243	41.16	0.26	A"	0.9794
211.2	47.35	0.576	A'	0.9794
208.6	47.95	2.87	A"	0.9794
188.6	53.03	2.15	A"	0.9794
187.7	53.27	0	A"	0.9794
161.2	62.05	0	A"	0.9794
122.4	81.68	0.383	A'	0.9794
117.5	85.11	1.53	A"	0.9794
108	92.63	2.64	A"	0.9794
94.43	105.9	0.0002	A"	0.9794
61.89	161.6	0.007	A"	0.9794
26.21	381.5	0.615	A"	0.9794
24.66	405.5	0.0226	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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