NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3140	3.185	3.04	A	0.9597
3136	3.188	19.7	A	0.9597
3136	3.189	25.2	A	0.9597
3120	3.205	18.7	A	0.9597
3113	3.213	31.9	A	0.9597
3111	3.214	32.2	A	0.9597
3110	3.216	30.1	A	0.9597
3108	3.217	50.5	A	0.9597
3097	3.229	2.97	A	0.9597
3096	3.23	1.87	A	0.9597
3095	3.231	16.5	A	0.9597
3093	3.234	14.1	A	0.9597
3092	3.234	5.31	A	0.9597
3091	3.235	20.5	A	0.9597
3090	3.236	16.8	A	0.9597
3089	3.237	0.316	A	0.9597
3088	3.238	4.98	A	0.9597
3083	3.243	7.41	A	0.9597
3074	3.253	35.9	A	0.9597
3073	3.254	18.2	A	0.9597
3073	3.254	46.3	A	0.9597
3072	3.255	40.1	A	0.9597
3064	3.264	31	A	0.9597
3062	3.265	6.83	A	0.9597
3059	3.269	1.07	A	0.9597
3059	3.269	0.294	A	0.9597
3059	3.269	0.91	A	0.9597
3058	3.27	0.576	A	0.9597
1620	6.171	0.153	A	0.9691
1616	6.187	0.543	A	0.9691
1615	6.192	0.64	A	0.9691
1612	6.202	0.736	A	0.9691
1610	6.212	0.152	A	0.9691
1605	6.229	2.11	A	0.9691
1604	6.235	1.73	A	0.9691
1600	6.251	5.18	A	0.9691
1598	6.256	5.86	A	0.9691
1591	6.286	7.02	A	0.9691
1584	6.313	3.07	A	0.9691
1583	6.315	1.05	A	0.9691
1578	6.337	0.113	A	0.9691
1574	6.354	1.1	A	0.9691
1573	6.359	0.875	A	0.9691
1551	6.447	2.43	A	0.9691
1544	6.478	5	A	0.9691
1524	6.562	9.1	A	0.9691
1507	6.634	30	A	0.9691
1500	6.665	38.8	A	0.9691
1498	6.674	11.8	A	0.9691
1493	6.7	1.03	A	0.9691
1485	6.735	13.2	A	0.9691
1483	6.743	6.47	A	0.9691
1468	6.811	1.6	A	0.9691
1459	6.852	3.52	A	0.9691
1453	6.883	14.2	A	0.9691
1448	6.904	0.349	A	0.9691
1446	6.917	16.9	A	0.9691
1441	6.941	36.8	A	0.9691
1436	6.964	44.9	A	0.9691
1428	7.003	0.694	A	0.9691
1401	7.136	10.7	A	0.9691
1399	7.147	65.6	A	0.9691
1394	7.171	0.572	A	0.9691
1369	7.303	15.2	A	0.9691
1351	7.403	3.09	A	0.9691
1345	7.437	0.865	A	0.9691
1343	7.447	0.605	A	0.9691
1338	7.473	0.205	A	0.9691
1334	7.496	0.0228	A	0.9691
1330	7.517	0.34	A	0.9691
1328	7.529	1.75	A	0.9691
1326	7.544	0.946	A	0.9691
1322	7.563	0.123	A	0.9691
1321	7.568	0.292	A	0.9691
1314	7.613	1.6	A	0.9691
1311	7.63	1.6	A	0.9691
1306	7.655	4.45	A	0.9691
1303	7.674	0.844	A	0.9691
1297	7.71	7.23	A	0.9691
1286	7.776	1.87	A	0.9691
1285	7.78	1.5	A	0.9691
1274	7.85	4.31	A	0.9691
1263	7.916	0.703	A	0.9691
1261	7.928	4.03	A	0.9691
1254	7.976	2.57	A	0.9691
1242	8.054	0.0903	A	0.9691
1238	8.079	3.39	A	0.9691
1234	8.103	0.0358	A	0.9691
1226	8.154	0.855	A	0.9691
1223	8.178	4.1	A	0.9691
1213	8.244	0.0856	A	0.9691
1209	8.269	1.41	A	0.9691
1199	8.342	1.63	A	0.9691
1193	8.382	0.376	A	0.9691
1176	8.504	2.2	A	0.9691
1172	8.535	1.22	A	0.9691
1170	8.544	0.715	A	0.9691
1166	8.578	0.0396	A	0.9691
1157	8.643	0.46	A	0.9691
1147	8.718	0.777	A	0.9691
1130	8.847	0.189	A	0.9691
1123	8.903	2.01	A	0.9691
1118	8.941	0.624	A	0.9691
1114	8.976	2.09	A	0.9691
1107	9.03	0.0162	A	0.9691
1104	9.056	0.145	A	0.9691
1087	9.199	1.48	A	0.9794
1076	9.297	1.91	A	0.9794
1075	9.305	1.39	A	0.9794
1071	9.336	3.77	A	0.9794
1065	9.39	0.669	A	0.9794
1064	9.402	4.24	A	0.9794
1063	9.409	4.74	A	0.9794
1035	9.658	0.205	A	0.9794
1008	9.916	0.294	A	0.9794
1006	9.944	3.91	A	0.9794
1002	9.985	0.265	A	0.9794
997.1	10.03	0.154	A	0.9794
991.9	10.08	0.583	A	0.9794
958.8	10.43	0.0003	A	0.9794
957.6	10.44	0.0145	A	0.9794
954.9	10.47	0.0071	A	0.9794
952.8	10.5	0.0014	A	0.9794
944	10.59	0.421	A	0.9794
935.4	10.69	0.0662	A	0.9794
920.7	10.86	0.0934	A	0.9794
920.2	10.87	1.13	A	0.9794
919.7	10.87	1.38	A	0.9794
914	10.94	0.895	A	0.9794
906.2	11.03	0.212	A	0.9794
899.3	11.12	0.377	A	0.9794
877.7	11.39	0.373	A	0.9794
868.4	11.52	0.997	A	0.9794
864	11.57	1.65	A	0.9794
854.7	11.7	0.597	A	0.9794
852.6	11.73	1.01	A	0.9794
850.1	11.76	0.65	A	0.9794
850	11.76	2.44	A	0.9794
846	11.82	0.052	A	0.9794
842.8	11.87	2.94	A	0.9794
839.8	11.91	0.341	A	0.9794
839.2	11.92	0.681	A	0.9794
817.9	12.23	39.3	A	0.9794
809.5	12.35	4.64	A	0.9794
803.1	12.45	0.322	A	0.9794
799.7	12.51	7.37	A	0.9794
795.6	12.57	0.54	A	0.9794
785.2	12.74	41.8	A	0.9794
778.1	12.85	2.17	A	0.9794
772.7	12.94	1.74	A	0.9794
763.7	13.09	11.5	A	0.9794
760.6	13.15	11.2	A	0.9794
754.8	13.25	10	A	0.9794
754.2	13.26	6.19	A	0.9794
753	13.28	90.1	A	0.9794
750.5	13.33	43.9	A	0.9794
747.2	13.38	13.9	A	0.9794
738.8	13.54	3.01	A	0.9794
734	13.62	0.601	A	0.9794
728	13.74	1.19	A	0.9794
726	13.77	0.521	A	0.9794
716.7	13.95	8.7	A	0.9794
709.6	14.09	7.18	A	0.9794
707.3	14.14	0.659	A	0.9794
702.9	14.23	0.0171	A	0.9794
698.9	14.31	1.92	A	0.9794
697.5	14.34	0.411	A	0.9794
681.1	14.68	1.44	A	0.9794
679.4	14.72	0.53	A	0.9794
660.3	15.14	3.44	A	0.9794
656.9	15.22	0.762	A	0.9794
654.3	15.28	1.14	A	0.9794
642.2	15.57	1.16	A	0.9794
635.4	15.74	1.7	A	0.9794
630.1	15.87	0.205	A	0.9794
622.7	16.06	10.6	A	0.9794
620.2	16.12	3.15	A	0.9794
615.1	16.26	0.502	A	0.9794
609.6	16.4	0.0581	A	0.9794
603.8	16.56	0.339	A	0.9794
584.4	17.11	0.232	A	0.9794
579.6	17.25	0.393	A	0.9794
564.3	17.72	3.12	A	0.9794
558.9	17.89	1.42	A	0.9794
556.1	17.98	0.149	A	0.9794
554.8	18.02	0.0042	A	0.9794
535.7	18.67	0.603	A	0.9794
529.3	18.89	0.146	A	0.9794
515.3	19.4	6.55	A	0.9794
508.4	19.67	14.4	A	0.9794
492.9	20.29	1.03	A	0.9794
490.7	20.38	0.161	A	0.9794
476.3	21	0.86	A	0.9794
474.2	21.09	0.727	A	0.9794
467	21.41	1.01	A	0.9794
462.9	21.6	0.496	A	0.9794
450.7	22.19	0.256	A	0.9794
447.4	22.35	0.351	A	0.9794
440.4	22.71	0.0304	A	0.9794
431.9	23.15	1.18	A	0.9794
429.5	23.28	3.77	A	0.9794
419.6	23.83	0.628	A	0.9794
414.1	24.15	0.8	A	0.9794
409.8	24.4	0.675	A	0.9794
404.8	24.7	0.813	A	0.9794
395.3	25.3	0.178	A	0.9794
393.5	25.42	0.858	A	0.9794
354.4	28.22	0.195	A	0.9794
337.5	29.63	0.0544	A	0.9794
322.8	30.98	0.118	A	0.9794
318.7	31.38	0.405	A	0.9794
310.6	32.19	0.0296	A	0.9794
303.8	32.91	0.285	A	0.9794
297.1	33.66	0.0795	A	0.9794
273.9	36.51	0.0203	A	0.9794
271.1	36.89	0.125	A	0.9794
256.6	38.98	0.0456	A	0.9794
240.1	41.64	0.557	A	0.9794
217.9	45.9	0.125	A	0.9794
212.8	46.99	0.225	A	0.9794
191.4	52.23	0.0855	A	0.9794
178.1	56.15	0.0412	A	0.9794
159	62.88	0.0796	A	0.9794
142.9	69.98	0.595	A	0.9794
140.3	71.3	0.0973	A	0.9794
127.3	78.53	0.372	A	0.9794
115.6	86.51	0.835	A	0.9794
104.8	95.38	0.616	A	0.9794
100.8	99.22	0.0552	A	0.9794
93.53	106.9	0.0281	A	0.9794
71.28	140.3	0.0836	A	0.9794
69.56	143.8	0.0047	A	0.9794
57.91	172.7	0.436	A	0.9794
50.06	199.8	0.0522	A	0.9794
42.43	235.7	0.0183	A	0.9794
32.73	305.5	0.0717	A	0.9794
22.66	441.2	0.037	A	0.9794
14.41	693.8	0.0067	A	0.9794
7.447	1343	0.0003	A	0.9794
5.512	1814	0.002	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