NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3159	3.165	3.89	A	0.9597
3153	3.172	5.1	A	0.9597
3134	3.191	29.8	A	0.9597
3133	3.192	22.1	A	0.9597
3131	3.194	6.18	A	0.9597
3125	3.2	3.31	A	0.9597
3124	3.201	6.46	A	0.9597
3118	3.207	1.25	A	0.9597
3114	3.211	0.0389	A	0.9597
3112	3.214	7.73	A	0.9597
3111	3.214	1.4	A	0.9597
3110	3.215	4.69	A	0.9597
3106	3.219	0.0755	A	0.9597
3105	3.22	2.76	A	0.9597
3104	3.222	2.57	A	0.9597
3102	3.224	7.59	A	0.9597
3095	3.231	2.08	A	0.9597
3094	3.232	1.78	A	0.9597
3092	3.234	5.96	A	0.9597
3091	3.236	2.15	A	0.9597
3088	3.238	0.651	A	0.9597
3088	3.238	1.59	A	0.9597
3085	3.242	0.711	A	0.9597
3084	3.243	0.051	A	0.9597
1608	6.218	5.91	A	0.9691
1601	6.244	15.4	A	0.9691
1597	6.264	114	A	0.9691
1594	6.273	55.7	A	0.9691
1592	6.28	4.61	A	0.9691
1588	6.296	21.3	A	0.9691
1580	6.329	504	A	0.9691
1579	6.335	115	A	0.9691
1572	6.362	375	A	0.9691
1570	6.371	30.8	A	0.9691
1569	6.375	9.68	A	0.9691
1567	6.383	505	A	0.9691
1559	6.414	661	A	0.9691
1545	6.473	139	A	0.9691
1536	6.511	224	A	0.9691
1532	6.529	6.76	A	0.9691
1524	6.562	17.4	A	0.9691
1520	6.578	77.9	A	0.9691
1518	6.588	6.52	A	0.9691
1509	6.628	140	A	0.9691
1498	6.676	11.7	A	0.9691
1483	6.741	23.9	A	0.9691
1479	6.759	18.8	A	0.9691
1477	6.77	65.8	A	0.9691
1473	6.788	45.1	A	0.9691
1470	6.804	31.4	A	0.9691
1457	6.865	4.99	A	0.9691
1450	6.896	14.4	A	0.9691
1448	6.907	28	A	0.9691
1443	6.932	0.544	A	0.9691
1432	6.983	22	A	0.9691
1422	7.033	42.5	A	0.9691
1414	7.071	18.4	A	0.9691
1413	7.075	109	A	0.9691
1410	7.09	17.6	A	0.9691
1403	7.127	0.741	A	0.9691
1400	7.145	3.06	A	0.9691
1391	7.189	18.4	A	0.9691
1386	7.212	39.5	A	0.9691
1379	7.251	29.9	A	0.9691
1376	7.269	153	A	0.9691
1366	7.321	91.5	A	0.9691
1362	7.342	109	A	0.9691
1357	7.368	136	A	0.9691
1353	7.393	0.204	A	0.9691
1348	7.417	78.9	A	0.9691
1345	7.436	150	A	0.9691
1343	7.448	225	A	0.9691
1340	7.465	149	A	0.9691
1336	7.487	139	A	0.9691
1330	7.518	21.1	A	0.9691
1326	7.541	187	A	0.9691
1318	7.588	92.2	A	0.9691
1316	7.601	50.6	A	0.9691
1306	7.659	664	A	0.9691
1302	7.678	133	A	0.9691
1294	7.728	445	A	0.9691
1286	7.779	113	A	0.9691
1283	7.791	20.1	A	0.9691
1275	7.846	250	A	0.9691
1272	7.862	48.4	A	0.9691
1264	7.91	20.1	A	0.9691
1256	7.962	96.5	A	0.9691
1249	8.007	7.39	A	0.9691
1237	8.082	735	A	0.9691
1223	8.177	21.1	A	0.9691
1219	8.201	72.7	A	0.9691
1213	8.244	317	A	0.9691
1210	8.263	118	A	0.9691
1201	8.33	27.7	A	0.9691
1190	8.406	7.74	A	0.9691
1185	8.436	7.99	A	0.9691
1181	8.464	81.6	A	0.9691
1175	8.511	8.35	A	0.9691
1165	8.582	0.174	A	0.9691
1150	8.697	18.4	A	0.9691
1146	8.728	1.84	A	0.9691
1141	8.764	17.3	A	0.9691
1127	8.877	253	A	0.9691
1123	8.902	4.39	A	0.9691
1115	8.966	79.6	A	0.9691
1105	9.048	75.2	A	0.9691
1099	9.103	35.5	A	0.9691
1089	9.183	23.5	A	0.9691
1086	9.206	18.9	A	0.9794
1084	9.224	69.6	A	0.9691
1077	9.286	18	A	0.9794
1067	9.37	14.5	A	0.9794
1052	9.51	0.432	A	0.9794
1050	9.526	120	A	0.9794
1033	9.679	62.6	A	0.9794
1001	9.991	2.24	A	0.9794
993.8	10.06	0.835	A	0.9794
992.4	10.08	34.5	A	0.9794
990.5	10.1	0.131	A	0.9794
986.9	10.13	0.238	A	0.9794
983.2	10.17	0.133	A	0.9794
981.3	10.19	0.211	A	0.9794
977.9	10.23	0.112	A	0.9794
973.1	10.28	0.148	A	0.9794
959.4	10.42	14.7	A	0.9794
958.5	10.43	0.825	A	0.9794
943.9	10.59	0.875	A	0.9794
935.5	10.69	0.0248	A	0.9794
926.2	10.8	0.561	A	0.9794
913.3	10.95	0.268	A	0.9794
907	11.02	0.158	A	0.9794
906	11.04	11.3	A	0.9794
898.9	11.12	0.258	A	0.9794
893.4	11.19	0.108	A	0.9794
877.7	11.39	16.1	A	0.9794
863.6	11.58	5.5	A	0.9794
862.6	11.59	7.09	A	0.9794
861	11.61	0.838	A	0.9794
847.6	11.8	2.16	A	0.9794
846	11.82	10.4	A	0.9794
843.3	11.86	18.2	A	0.9794
830.2	12.05	40.4	A	0.9794
825	12.12	24.6	A	0.9794
816.2	12.25	2.82	A	0.9794
811.2	12.33	120	A	0.9794
804.6	12.43	3.52	A	0.9794
802.9	12.45	0.804	A	0.9794
791.7	12.63	9.99	A	0.9794
789.1	12.67	14.1	A	0.9794
784.5	12.75	126	A	0.9794
763.7	13.09	19	A	0.9794
762.7	13.11	10.1	A	0.9794
758.9	13.18	73.5	A	0.9794
748.4	13.36	5.58	A	0.9794
744.1	13.44	20.9	A	0.9794
734	13.62	0.369	A	0.9794
729.9	13.7	2.25	A	0.9794
721.1	13.87	4.24	A	0.9794
711.2	14.06	11.3	A	0.9794
711	14.07	7	A	0.9794
704.3	14.2	3.35	A	0.9794
703.6	14.21	0.85	A	0.9794
702.5	14.24	8.64	A	0.9794
686.5	14.57	10.1	A	0.9794
678.9	14.73	2.65	A	0.9794
675.8	14.8	1.76	A	0.9794
674.4	14.83	16.7	A	0.9794
670.8	14.91	3.01	A	0.9794
669.2	14.94	1.22	A	0.9794
648.1	15.43	0.258	A	0.9794
643.5	15.54	6.36	A	0.9794
642.1	15.57	8.47	A	0.9794
634	15.77	0.444	A	0.9794
627.3	15.94	9.69	A	0.9794
625.3	15.99	39.5	A	0.9794
620.4	16.12	16.5	A	0.9794
615.8	16.24	0.479	A	0.9794
613.7	16.29	8.58	A	0.9794
606.5	16.49	11.4	A	0.9794
605.8	16.51	2.82	A	0.9794
599.3	16.68	0.102	A	0.9794
594.6	16.82	1.91	A	0.9794
581.5	17.2	12.6	A	0.9794
574.8	17.4	6.9	A	0.9794
570.8	17.52	0.66	A	0.9794
566.2	17.66	0.616	A	0.9794
554.9	18.02	30.3	A	0.9794
542.8	18.42	0.74	A	0.9794
538.7	18.56	0.615	A	0.9794
532.6	18.78	0.783	A	0.9794
528	18.94	4.96	A	0.9794
524.4	19.07	3.3	A	0.9794
519.3	19.26	0.982	A	0.9794
516.2	19.37	2.57	A	0.9794
509.5	19.63	0.655	A	0.9794
503.7	19.85	0.354	A	0.9794
486.9	20.54	0.391	A	0.9794
478.3	20.91	13.6	A	0.9794
475	21.05	0.505	A	0.9794
470.7	21.24	1.67	A	0.9794
462.9	21.6	0.244	A	0.9794
458	21.84	2.71	A	0.9794
456	21.93	3.74	A	0.9794
446.1	22.42	2.16	A	0.9794
440.5	22.7	4.12	A	0.9794
437.8	22.84	11.8	A	0.9794
435.5	22.96	5.4	A	0.9794
418	23.92	8.54	A	0.9794
400.3	24.98	1.12	A	0.9794
387.6	25.8	0.358	A	0.9794
380.1	26.31	0.0653	A	0.9794
369.3	27.08	0.144	A	0.9794
344	29.07	0.0844	A	0.9794
338	29.59	18.5	A	0.9794
322.1	31.05	0.258	A	0.9794
316.9	31.56	0.297	A	0.9794
310.7	32.19	2.9	A	0.9794
301.7	33.14	2.14	A	0.9794
299.1	33.43	1.67	A	0.9794
296.9	33.68	8.26	A	0.9794
288	34.73	5.36	A	0.9794
285.5	35.03	0.841	A	0.9794
277.4	36.05	1.52	A	0.9794
263.8	37.91	23.4	A	0.9794
240.1	41.65	0.0305	A	0.9794
218.4	45.79	1.42	A	0.9794
210.9	47.43	0.769	A	0.9794
207.2	48.25	1.04	A	0.9794
193.7	51.63	2.43	A	0.9794
181.3	55.14	0.333	A	0.9794
161.2	62.02	9.7	A	0.9794
147	68.02	0.86	A	0.9794
145.1	68.93	0.071	A	0.9794
130.4	76.69	0.822	A	0.9794
123.3	81.11	0.926	A	0.9794
115.1	86.91	0.102	A	0.9794
108.8	91.89	0.027	A	0.9794
97.02	103.1	0.913	A	0.9794
83.32	120	0.0286	A	0.9794
73.15	136.7	1.37	A	0.9794
57.09	175.2	0.0131	A	0.9794
46.82	213.6	2.37	A	0.9794
26.7	374.5	0.0496	A	0.9794
23.81	420	0.0214	A	0.9794
16.59	602.8	0.104	A	0.9794
8.312	1203	0.0039	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