NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3140	3.185	22.5	A₁	0.9597
3103	3.223	59.9	B₂	0.9597
3103	3.223	9.47	A₁	0.9597
3096	3.23	8.42	B₂	0.9597
3091	3.235	28.6	A₁	0.9597
3082	3.245	0.0423	B₂	0.9597
3081	3.245	0.0093	A₁	0.9597
3073	3.255	34.5	B₂	0.9597
3072	3.255	52.4	A₁	0.9597
3068	3.259	102	A₁	0.9597
3068	3.26	130	B₂	0.9597
3067	3.26	13.1	A₁	0.9597
3067	3.26	6.99	B₂	0.9597
3059	3.269	2.77	B₂	0.9597
3059	3.269	0.6	A₁	0.9597
3052	3.277	0.465	A₁	0.9597
3051	3.277	12.4	B₂	0.9597
3050	3.278	16.3	A₁	0.9597
3050	3.279	1.06	B₂	0.9597
3048	3.281	13.5	A₁	0.9597
3047	3.281	11.7	B₂	0.9597
3047	3.282	0.758	A₁	0.9597
1630	6.136	11.1	A₁	0.9691
1623	6.162	17	B₂	0.9691
1616	6.189	0.602	A₁	0.9691
1615	6.193	1.67	B₂	0.9691
1613	6.201	6.71	A₁	0.9691
1609	6.215	0.424	B₂	0.9691
1602	6.241	9.15	A₁	0.9691
1600	6.251	0.0078	B₂	0.9691
1597	6.262	9.72	B₂	0.9691
1590	6.29	0.195	A₁	0.9691
1584	6.314	0.0391	A₁	0.9691
1580	6.33	0.77	B₂	0.9691
1577	6.34	0.789	A₁	0.9691
1572	6.36	0.001	B₂	0.9691
1558	6.419	0.0601	B₂	0.9691
1554	6.436	0.396	A₁	0.9691
1523	6.564	15.8	A₁	0.9691
1522	6.57	4.09	B₂	0.9691
1508	6.633	1.66	A₁	0.9691
1507	6.636	0.0004	B₂	0.9691
1503	6.652	6.63	B₂	0.9691
1490	6.712	2.21	A₁	0.9691
1483	6.743	5.15	B₂	0.9691
1480	6.757	0.103	A₁	0.9691
1475	6.781	0.0115	A₁	0.9691
1471	6.797	0.678	B₂	0.9691
1463	6.834	0.0116	B₂	0.9691
1461	6.846	5.28	A₁	0.9691
1456	6.868	10.5	A₁	0.9691
1454	6.877	7.31	B₂	0.9691
1447	6.912	2.45	A₁	0.9691
1437	6.959	1.81	A₁	0.9691
1431	6.989	2.22	B₂	0.9691
1425	7.015	0.668	B₂	0.9691
1414	7.073	0.0001	A₁	0.9691
1410	7.09	0.942	B₂	0.9691
1409	7.098	2.1	A₁	0.9691
1404	7.123	0.688	B₂	0.9691
1399	7.15	1.61	B₂	0.9691
1393	7.179	15.7	A₁	0.9691
1393	7.181	1.52	B₂	0.9691
1389	7.202	9.48	A₁	0.9691
1385	7.221	11.2	B₂	0.9691
1384	7.225	0.0192	B₂	0.9691
1374	7.279	3.04	A₁	0.9691
1370	7.301	0.341	B₂	0.9691
1361	7.35	0.0229	A₁	0.9691
1358	7.365	0.0847	B₂	0.9691
1354	7.383	0.884	A₁	0.9691
1350	7.407	0.0377	A₁	0.9691
1344	7.441	0.402	B₂	0.9691
1342	7.449	1.87	A₁	0.9691
1335	7.491	0.117	B₂	0.9691
1319	7.583	0.0175	A₁	0.9691
1317	7.591	2.39	B₂	0.9691
1313	7.617	1.2	A₁	0.9691
1292	7.741	7.76	B₂	0.9691
1287	7.768	3.65	B₂	0.9691
1284	7.791	0.137	B₂	0.9691
1283	7.794	17	A₁	0.9691
1277	7.828	0.0512	A₁	0.9691
1277	7.829	20.2	B₂	0.9691
1273	7.857	2.03	A₁	0.9691
1269	7.878	2.49	A₁	0.9691
1265	7.906	4.12	A₁	0.9691
1262	7.925	1.78	B₂	0.9691
1254	7.976	2.12	B₂	0.9691
1219	8.205	4.76	B₂	0.9691
1217	8.22	1.08	A₁	0.9691
1209	8.275	1.97	A₁	0.9691
1206	8.292	0.31	B₂	0.9691
1188	8.416	2.69	A₁	0.9691
1188	8.421	0.646	B₂	0.9691
1177	8.493	1.17	A₁	0.9691
1171	8.536	3.28	A₁	0.9691
1171	8.54	4.28	B₂	0.9691
1166	8.579	2.62	B₂	0.9691
1162	8.608	1.14	A₁	0.9691
1151	8.688	6.53	B₂	0.9691
1150	8.696	2.56	B₂	0.9691
1138	8.785	3.52	A₁	0.9691
1132	8.834	0.0853	B₂	0.9691
1123	8.909	0.0666	A₁	0.9691
1100	9.089	0.0068	B₂	0.9691
1094	9.142	0.55	A₁	0.9691
1087	9.197	0.205	B₂	0.9691
1085	9.217	0.755	A₁	0.9794
1068	9.366	13.6	A₁	0.9794
1064	9.398	0.685	B₂	0.9794
1062	9.416	7.43	B₂	0.9794
1035	9.661	0.217	B₂	0.9794
1029	9.717	0.0563	A₁	0.9794
1000	9.997	1.78	A₁	0.9794
994.1	10.06	1.35	B₂	0.9794
994	10.06	0.196	A₁	0.9794
956.5	10.45	0.0254	B₁	0.9794
955.4	10.47	0	A₂	0.9794
954.7	10.47	0.0142	B₁	0.9794
952.3	10.5	0	A₂	0.9794
950.2	10.52	0.0948	B₁	0.9794
949.3	10.53	0	A₂	0.9794
948.1	10.55	0.518	A₁	0.9794
917.2	10.9	5.62	B₁	0.9794
916.9	10.91	0.257	B₂	0.9794
913.2	10.95	0	A₂	0.9794
909.5	11	0.0698	A₁	0.9794
886.9	11.27	108	B₁	0.9794
880.2	11.36	0	A₂	0.9794
879.3	11.37	0.0408	B₂	0.9794
872.2	11.47	9.24	B₁	0.9794
858.5	11.65	4.44	B₁	0.9794
856.1	11.68	0.107	A₁	0.9794
855	11.7	0	A₂	0.9794
850.8	11.75	0.745	B₂	0.9794
844.1	11.85	19.1	B₁	0.9794
840.6	11.9	0	A₂	0.9794
834.2	11.99	4.33	A₁	0.9794
830.2	12.05	1.85	B₂	0.9794
813.9	12.29	0	A₂	0.9794
806.9	12.39	14.5	B₁	0.9794
802.7	12.46	2.57	A₁	0.9794
798.6	12.52	21.2	B₁	0.9794
793	12.61	0.717	B₂	0.9794
792	12.63	0	A₂	0.9794
783.1	12.77	9.87	B₁	0.9794
775	12.9	0.01	A₁	0.9794
774.4	12.91	0.697	B₂	0.9794
755.1	13.24	0	A₂	0.9794
751	13.32	0	A₂	0.9794
750.9	13.32	60.3	B₁	0.9794
746.7	13.39	0.0058	B₁	0.9794
744.6	13.43	0	A₂	0.9794
742.7	13.46	1.33	B₁	0.9794
737.7	13.56	0	A₂	0.9794
731.2	13.68	0.127	A₁	0.9794
729.7	13.7	1.91	B₁	0.9794
726.3	13.77	0.0092	B₂	0.9794
707.4	14.14	1.43	B₁	0.9794
691.4	14.46	0	A₂	0.9794
688.9	14.51	0.235	B₂	0.9794
685.8	14.58	0.488	A₁	0.9794
684	14.62	0.172	B₁	0.9794
677.3	14.76	7.03	B₁	0.9794
670.3	14.92	0	A₂	0.9794
663.6	15.07	4.77	B₂	0.9794
649.9	15.39	0.967	B₂	0.9794
647.3	15.45	8.02	A₁	0.9794
644.9	15.51	0	A₂	0.9794
642.5	15.56	6.78	A₁	0.9794
635.2	15.74	0.136	A₁	0.9794
623	16.05	5.16	B₁	0.9794
620	16.13	1.26	B₂	0.9794
615.4	16.25	1.28	A₁	0.9794
604.5	16.54	0.222	A₁	0.9794
603.4	16.57	0	A₂	0.9794
602	16.61	3.06	B₁	0.9794
597.3	16.74	0	A₂	0.9794
595.5	16.79	1.71	B₂	0.9794
595.1	16.8	0.0812	B₁	0.9794
591.9	16.9	0.0224	B₁	0.9794
589.4	16.97	0	A₂	0.9794
578.5	17.29	0.512	A₁	0.9794
571.1	17.51	2.89	B₁	0.9794
569.5	17.56	2.12	B₂	0.9794
567.6	17.62	0	A₂	0.9794
563.1	17.76	0	A₂	0.9794
562.6	17.77	1.91	B₂	0.9794
562.5	17.78	0.435	B₁	0.9794
541.5	18.47	2.79	A₁	0.9794
539.8	18.53	2.71	B₁	0.9794
539.4	18.54	0	A₂	0.9794
536.6	18.64	0.0052	B₂	0.9794
532.3	18.79	0.186	B₂	0.9794
496.8	20.13	0.904	B₂	0.9794
485.7	20.59	2.12	A₁	0.9794
479.2	20.87	0.478	B₁	0.9794
472.7	21.16	0.854	B₂	0.9794
467	21.42	0	A₂	0.9794
462.4	21.63	5.18	B₁	0.9794
456.9	21.88	0.0317	A₁	0.9794
451.8	22.13	0.199	B₁	0.9794
451.7	22.14	0	A₂	0.9794
436.5	22.91	0.0231	A₁	0.9794
424.4	23.56	0.196	B₂	0.9794
411	24.33	0.409	A₁	0.9794
400.5	24.97	0	A₂	0.9794
390.5	25.61	0.0216	B₁	0.9794
386.2	25.89	0.229	B₂	0.9794
385.9	25.91	0	B₁	0.9794
381.8	26.19	0.124	B₁	0.9794
381	26.25	0	A₂	0.9794
369.9	27.03	0	A₂	0.9794
368.3	27.15	0.0228	B₁	0.9794
366.6	27.28	0.134	A₁	0.9794
351.6	28.45	0.0887	B₁	0.9794
321.8	31.08	0	A₂	0.9794
316.9	31.56	1.25	B₂	0.9794
304.4	32.86	0	A₂	0.9794
298.9	33.45	0.351	B₂	0.9794
295.3	33.86	1.49	A₁	0.9794
278.8	35.87	0.401	B₁	0.9794
265.6	37.65	2.07	A₁	0.9794
261.8	38.2	0.107	B₁	0.9794
247.4	40.41	0	A₂	0.9794
234.5	42.64	0.0016	A₁	0.9794
229.8	43.51	0.918	B₁	0.9794
224.5	44.54	0	A₂	0.9794
218.6	45.74	0.0956	B₂	0.9794
214.8	46.55	1.39	B₁	0.9794
180.2	55.49	1.39	B₂	0.9794
178	56.19	0	A₂	0.9794
171.7	58.26	0.341	B₁	0.9794
156.5	63.88	0.336	A₁	0.9794
140.8	71	0.352	B₁	0.9794
130.5	76.62	0	A₂	0.9794
113.4	88.19	0.0097	B₁	0.9794
109	91.78	0	A₂	0.9794
76.44	130.8	0.0098	B₁	0.9794
69.17	144.6	0	A₂	0.9794
57.61	173.6	0.458	B₁	0.9794
48.17	207.6	0	A₂	0.9794
46.35	215.8	0.925	B₁	0.9794
27.62	362.1	0.0625	B₁	0.9794
13.38	747.2	0	A₂	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