NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3435	2.912	223	A'	0.9597
3105	3.221	2.11	A'	0.9597
3079	3.248	29.8	A'	0.9597
3078	3.249	22.5	A'	0.9597
3078	3.249	69.6	A'	0.9597
3078	3.249	32.6	A'	0.9597
3077	3.25	5.07	A'	0.9597
3065	3.262	2.93	A'	0.9597
3063	3.264	4.68	A'	0.9597
3063	3.265	0.116	A'	0.9597
3063	3.265	2.48	A'	0.9597
3062	3.265	4.54	A'	0.9597
3062	3.266	3.53	A'	0.9597
3060	3.268	5.6	A'	0.9597
3059	3.269	10.3	A'	0.9597
3059	3.269	9.64	A'	0.9597
3058	3.27	0.725	A'	0.9597
3058	3.27	5.18	A'	0.9597
1628	6.144	26.6	A'	0.9691
1621	6.17	46.6	A'	0.9691
1617	6.184	41	A'	0.9691
1608	6.22	58.4	A'	0.9691
1603	6.238	16.6	A'	0.9691
1600	6.251	0.555	A'	0.9691
1594	6.273	1.99	A'	0.9691
1589	6.295	15.4	A'	0.9691
1585	6.309	35.3	A'	0.9691
1579	6.334	21.2	A'	0.9691
1573	6.359	8.38	A'	0.9691
1557	6.424	50	A'	0.9691
1554	6.436	27.4	A'	0.9691
1550	6.453	66.5	A'	0.9691
1537	6.508	52.9	A'	0.9691
1510	6.622	5.73	A'	0.9691
1508	6.632	33.2	A'	0.9691
1503	6.654	22.2	A'	0.9691
1489	6.716	4	A'	0.9691
1485	6.736	16.8	A'	0.9691
1476	6.776	2.68	A'	0.9691
1470	6.803	8.09	A'	0.9691
1464	6.832	2.44	A'	0.9691
1463	6.836	51.2	A'	0.9691
1458	6.858	6.21	A'	0.9691
1453	6.884	34.6	A'	0.9691
1450	6.895	11.5	A'	0.9691
1435	6.967	5.49	A'	0.9691
1425	7.018	2.24	A'	0.9691
1422	7.033	4.16	A'	0.9691
1411	7.086	1.55	A'	0.9691
1409	7.097	26.4	A'	0.9691
1407	7.108	5.55	A'	0.9691
1405	7.117	1.12	A'	0.9691
1402	7.134	10.7	A'	0.9691
1400	7.14	0.13	A'	0.9691
1398	7.154	2.93	A'	0.9691
1396	7.165	6.11	A'	0.9691
1392	7.184	0.488	A'	0.9691
1391	7.189	62.5	A'	0.9691
1384	7.227	0.477	A'	0.9691
1376	7.267	4.56	A'	0.9691
1364	7.333	14.4	A'	0.9691
1359	7.358	4.12	A'	0.9691
1358	7.365	22.4	A'	0.9691
1350	7.41	10.9	A'	0.9691
1334	7.497	142	A'	0.9691
1324	7.552	39	A'	0.9691
1312	7.622	54.3	A'	0.9691
1305	7.662	5.41	A'	0.9691
1302	7.683	20	A'	0.9691
1287	7.772	41.9	A'	0.9691
1285	7.785	92.4	A'	0.9691
1283	7.795	57	A'	0.9691
1277	7.832	6.48	A'	0.9691
1271	7.871	54.7	A'	0.9691
1266	7.899	9.57	A'	0.9691
1264	7.91	25.3	A'	0.9691
1253	7.983	0.832	A'	0.9691
1228	8.146	7.48	A'	0.9691
1219	8.205	11.8	A'	0.9691
1199	8.34	0.192	A'	0.9691
1194	8.372	6.19	A'	0.9691
1186	8.43	1.27	A'	0.9691
1185	8.441	1.27	A'	0.9691
1174	8.519	8.92	A'	0.9691
1169	8.558	48.8	A'	0.9691
1161	8.613	13	A'	0.9691
1154	8.668	6.25	A'	0.9691
1152	8.677	8.42	A'	0.9691
1144	8.74	10.9	A'	0.9691
1128	8.867	1.45	A'	0.9691
1113	8.984	0.0769	A'	0.9691
1110	9.012	1.23	A'	0.9691
1096	9.128	0.886	A'	0.9691
1077	9.286	0.917	A'	0.9691
1032	9.69	4.78	A'	0.9794
1030	9.711	2.88	A'	0.9794
997.5	10.03	1.72	A'	0.9794
995	10.05	6.01	A'	0.9794
991.1	10.09	0.348	A'	0.9794
984.1	10.16	0.61	A'	0.9794
982.5	10.18	1.76	A'	0.9794
970.3	10.31	0.0169	A"	0.9794
968.6	10.32	0.143	A"	0.9794
966.8	10.34	0.015	A"	0.9794
964.9	10.36	0.452	A"	0.9794
963.5	10.38	0.117	A"	0.9794
909.7	10.99	23.1	A"	0.9794
903.8	11.06	120	A"	0.9794
899	11.12	0.779	A"	0.9794
892.2	11.21	11	A"	0.9794
885.6	11.29	0.0972	A"	0.9794
877.6	11.39	0.321	A'	0.9794
862.7	11.59	19.1	A"	0.9794
855.9	11.68	0.852	A'	0.9794
850.2	11.76	28.4	A"	0.9794
837	11.95	6.42	A'	0.9794
831.2	12.03	2.52	A'	0.9794
831	12.03	1.23	A'	0.9794
830	12.05	3.03	A'	0.9794
824.4	12.13	2	A"	0.9794
822	12.17	1.07	A'	0.9794
816.6	12.25	0.778	A'	0.9794
814.4	12.28	0.587	A"	0.9794
803.2	12.45	3.05	A"	0.9794
794.4	12.59	1.65	A"	0.9794
790.7	12.65	18.3	A"	0.9794
754.4	13.26	0.756	A'	0.9794
752.3	13.29	0.538	A'	0.9794
747	13.39	0.0743	A"	0.9794
744.6	13.43	1.72	A"	0.9794
742.8	13.46	0.136	A'	0.9794
742.1	13.48	2.1	A"	0.9794
740.3	13.51	0.0443	A"	0.9794
738.6	13.54	11	A"	0.9794
735	13.61	8.97	A"	0.9794
710.9	14.07	6.42	A"	0.9794
710.2	14.08	0.0216	A'	0.9794
701.9	14.25	43.1	A"	0.9794
683	14.64	0.254	A"	0.9794
680.7	14.69	8.83	A"	0.9794
649.9	15.39	0.775	A'	0.9794
647	15.45	1.32	A'	0.9794
645.6	15.49	1.34	A'	0.9794
645.3	15.5	1.02	A'	0.9794
625.6	15.98	1.28	A"	0.9794
624.7	16.01	0.0833	A'	0.9794
620.7	16.11	0.418	A"	0.9794
618.2	16.18	0.0956	A'	0.9794
615.1	16.26	0.537	A'	0.9794
602.9	16.59	0.0174	A"	0.9794
601.9	16.62	0.184	A"	0.9794
597.3	16.74	0.0745	A"	0.9794
593.3	16.85	0.297	A'	0.9794
591.7	16.9	0.0477	A"	0.9794
591.1	16.92	0.116	A"	0.9794
587.9	17.01	0.501	A"	0.9794
587.7	17.02	0.468	A'	0.9794
569.5	17.56	0.163	A"	0.9794
566	17.67	17.4	A"	0.9794
563.7	17.74	0.437	A"	0.9794
562.6	17.78	1.17	A'	0.9794
561.7	17.8	1.12	A'	0.9794
557.9	17.93	5.37	A"	0.9794
531.5	18.82	1.29	A"	0.9794
531	18.83	0.383	A'	0.9794
527.1	18.97	0.98	A"	0.9794
526.6	18.99	0.332	A'	0.9794
495.4	20.18	2.17	A'	0.9794
495	20.2	3.19	A'	0.9794
486.5	20.56	0.316	A'	0.9794
480.8	20.8	0.367	A'	0.9794
463.9	21.56	0.112	A'	0.9794
462	21.65	0.0541	A'	0.9794
461.7	21.66	0.215	A"	0.9794
445.7	22.44	0.0755	A"	0.9794
441.1	22.67	0.11	A"	0.9794
392.7	25.46	0.463	A"	0.9794
391.7	25.53	0.0856	A"	0.9794
386.9	25.85	0.164	A'	0.9794
383.7	26.06	0.0067	A"	0.9794
381.4	26.22	0.0418	A"	0.9794
373.4	26.78	0.0007	A"	0.9794
372.5	26.84	0.425	A'	0.9794
370.1	27.02	0.727	A'	0.9794
366.9	27.25	0.0113	A"	0.9794
353	28.33	0.0786	A"	0.9794
343.7	29.09	0.238	A"	0.9794
338.5	29.55	0.427	A'	0.9794
324.4	30.82	0.0131	A'	0.9794
308	32.46	0.0059	A"	0.9794
290.1	34.47	0.349	A"	0.9794
289.2	34.58	0.0186	A"	0.9794
265.5	37.66	4.55	A'	0.9794
264	37.88	7.77	A'	0.9794
248.8	40.19	1.09	A'	0.9794
248.3	40.27	0.829	A'	0.9794
234.8	42.59	1.4	A"	0.9794
233.3	42.87	0.0148	A"	0.9794
230.3	43.43	8.03	A"	0.9794
218.9	45.68	0.0041	A"	0.9794
214.2	46.68	0.819	A"	0.9794
146.5	68.27	0.118	A"	0.9794
144.3	69.28	0.495	A"	0.9794
130.2	76.82	0.0979	A"	0.9794
128.8	77.65	0.441	A"	0.9794
103.2	96.89	0.0045	A"	0.9794
77.52	129	0.461	A"	0.9794
52.93	188.9	5.55	A"	0.9794
41.63	240.2	0.174	A"	0.9794
41.37	241.7	0.357	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