NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3131	3.194	13.4	A₁	0.9597
3130	3.195	8.93	B₂	0.9597
3129	3.195	0.807	A₁	0.9597
3113	3.213	0.0151	B₂	0.9597
3111	3.215	0.192	A₁	0.9597
3108	3.217	0.0197	B₂	0.9597
3093	3.234	3.98	A₁	0.9597
3091	3.235	0.884	B₂	0.9597
3091	3.236	13.8	A₁	0.9597
3090	3.236	9.04	B₂	0.9597
3090	3.236	3.09	A₁	0.9597
3080	3.246	0.0366	A₁	0.9597
3080	3.246	2.68	B₂	0.9597
3077	3.249	0.132	B₂	0.9597
3077	3.25	0.511	A₁	0.9597
3077	3.25	0.0093	B₂	0.9597
3073	3.254	5.86	A₁	0.9597
3072	3.255	0.323	B₂	0.9597
3070	3.257	1.55	B₂	0.9597
3070	3.257	0.0216	A₁	0.9597
1615	6.19	29.8	A₁	0.9691
1610	6.212	9.29	A₁	0.9691
1601	6.247	621	B₂	0.9691
1595	6.271	72.1	B₂	0.9691
1594	6.274	435	A₁	0.9691
1587	6.301	22	B₂	0.9691
1586	6.304	0.88	A₁	0.9691
1582	6.32	374	B₂	0.9691
1579	6.332	29.8	A₁	0.9691
1575	6.35	61.2	B₂	0.9691
1567	6.382	82.2	B₂	0.9691
1560	6.411	0.522	A₁	0.9691
1553	6.438	1.28	A₁	0.9691
1541	6.49	32.5	B₂	0.9691
1534	6.518	74.5	A₁	0.9691
1534	6.521	89.4	B₂	0.9691
1524	6.56	3.78	A₁	0.9691
1513	6.611	31.3	B₂	0.9691
1507	6.635	25.9	A₁	0.9691
1506	6.639	109	B₂	0.9691
1490	6.711	6.19	A₁	0.9691
1485	6.735	14.2	A₁	0.9691
1483	6.743	184	B₂	0.9691
1472	6.795	8.2	B₂	0.9691
1466	6.819	8.67	B₂	0.9691
1461	6.845	2.74	B₂	0.9691
1459	6.854	14.2	A₁	0.9691
1452	6.885	190	B₂	0.9691
1452	6.888	8.01	A₁	0.9691
1439	6.948	40.1	A₁	0.9691
1437	6.96	0.661	B₂	0.9691
1431	6.989	8.23	A₁	0.9691
1416	7.06	28.9	B₂	0.9691
1415	7.069	0.545	A₁	0.9691
1410	7.09	6.43	B₂	0.9691
1406	7.111	61.3	A₁	0.9691
1404	7.123	41.7	B₂	0.9691
1401	7.137	2.91	B₂	0.9691
1398	7.151	20.9	A₁	0.9691
1398	7.155	0.317	A₁	0.9691
1385	7.219	1.91	B₂	0.9691
1384	7.223	54.8	A₁	0.9691
1383	7.232	14.3	A₁	0.9691
1375	7.271	169	B₂	0.9691
1374	7.279	0.0125	A₁	0.9691
1358	7.361	4.13	A₁	0.9691
1354	7.384	0.0065	B₂	0.9691
1351	7.402	49.8	A₁	0.9691
1349	7.415	233	B₂	0.9691
1343	7.446	174	A₁	0.9691
1337	7.48	188	B₂	0.9691
1333	7.504	48.7	A₁	0.9691
1329	7.522	54.5	B₂	0.9691
1328	7.529	3.95	A₁	0.9691
1307	7.651	15.5	B₂	0.9691
1304	7.671	1.42	B₂	0.9691
1299	7.697	142	A₁	0.9691
1295	7.721	628	A₁	0.9691
1279	7.821	56	A₁	0.9691
1272	7.859	235	B₂	0.9691
1271	7.868	0.108	A₁	0.9691
1266	7.9	0.769	B₂	0.9691
1260	7.936	268	A₁	0.9691
1250	7.997	4.11	B₂	0.9691
1250	7.999	180	A₁	0.9691
1227	8.149	3.86	B₂	0.9691
1220	8.194	77.8	A₁	0.9691
1212	8.254	12.8	A₁	0.9691
1208	8.279	18.2	B₂	0.9691
1194	8.372	168	A₁	0.9691
1193	8.384	1.37	B₂	0.9691
1178	8.488	0.0886	A₁	0.9691
1177	8.499	7.77	A₁	0.9691
1174	8.521	108	B₂	0.9691
1167	8.571	32.3	B₂	0.9691
1163	8.6	31.5	A₁	0.9691
1158	8.633	69.2	B₂	0.9691
1141	8.761	3.27	A₁	0.9691
1136	8.802	56.4	B₂	0.9691
1128	8.866	10.9	A₁	0.9691
1109	9.014	17	A₁	0.9691
1104	9.06	2.47	B₂	0.9691
1092	9.158	0.131	B₂	0.9691
1084	9.221	9.08	A₁	0.9691
1071	9.335	6.77	A₁	0.9794
1071	9.337	3.57	B₂	0.9794
1039	9.62	5.39	B₂	0.9794
1026	9.743	2.31	A₁	0.9794
995.9	10.04	6.86	B₂	0.9794
993.9	10.06	16.1	B₂	0.9794
984.3	10.16	0.225	B₁	0.9794
983.2	10.17	0	A₂	0.9794
979.8	10.21	0.0612	B₁	0.9794
979.1	10.21	0	A₂	0.9794
976.8	10.24	0	A₂	0.9794
968.2	10.33	5.56	B₁	0.9794
967.3	10.34	34.3	A₁	0.9794
966.6	10.35	0	A₂	0.9794
940.4	10.63	4.02	A₁	0.9794
936.6	10.68	1.98	B₂	0.9794
924.9	10.81	94.3	B₁	0.9794
922.5	10.84	0	A₂	0.9794
914.3	10.94	20.2	B₁	0.9794
909.2	11	0.0971	B₁	0.9794
905.1	11.05	0.0685	B₂	0.9794
902.3	11.08	0	A₂	0.9794
898.7	11.13	0	A₂	0.9794
862.2	11.6	0.875	B₂	0.9794
844.8	11.84	1.99	A₁	0.9794
843	11.86	0.0001	B₂	0.9794
833.1	12	0.563	B₁	0.9794
828.5	12.07	18.8	A₁	0.9794
827.2	12.09	0	A₂	0.9794
821.6	12.17	0.532	A₁	0.9794
818.8	12.21	16.9	B₁	0.9794
815.6	12.26	0	A₂	0.9794
808.3	12.37	4.76	A₁	0.9794
807.7	12.38	0	A₂	0.9794
799.6	12.51	21.5	B₁	0.9794
791.9	12.63	3.3	B₂	0.9794
790	12.66	88.2	B₁	0.9794
762	13.12	1.4	B₂	0.9794
754.3	13.26	3.47	A₁	0.9794
742	13.48	5.87	B₂	0.9794
739.2	13.53	0	A₂	0.9794
733.1	13.64	0.0257	B₁	0.9794
731.3	13.67	0	A₂	0.9794
718.6	13.92	0	A₂	0.9794
718.1	13.93	2.54	B₂	0.9794
717.4	13.94	0.612	A₁	0.9794
716.6	13.95	0.0322	B₁	0.9794
708.8	14.11	13.4	B₁	0.9794
706	14.16	0	A₂	0.9794
696.3	14.36	6.73	B₁	0.9794
678.5	14.74	0	A₂	0.9794
674.1	14.83	0.0855	B₂	0.9794
652.3	15.33	0.0027	B₁	0.9794
648.3	15.42	0.877	A₁	0.9794
641.9	15.58	0	A₂	0.9794
641.3	15.59	0.503	B₂	0.9794
639.9	15.63	0.154	B₂	0.9794
634.8	15.75	0.316	A₁	0.9794
630.5	15.86	0	A₂	0.9794
620.1	16.13	3.09	A₁	0.9794
617.7	16.19	0.449	B₁	0.9794
606.3	16.49	3.7	A₁	0.9794
601	16.64	0.0263	B₁	0.9794
599.3	16.69	0.671	B₂	0.9794
598.6	16.71	0	A₂	0.9794
590.5	16.94	1.12	B₂	0.9794
589	16.98	0	A₂	0.9794
584.5	17.11	0	A₂	0.9794
581.2	17.21	3.45	B₁	0.9794
566.7	17.65	3.41	B₁	0.9794
562.7	17.77	0	A₂	0.9794
561.6	17.81	4.15	B₂	0.9794
560	17.86	1.25	A₁	0.9794
554.3	18.04	1.9	A₁	0.9794
550.8	18.15	4.8	B₁	0.9794
548.3	18.24	0	A₂	0.9794
543	18.42	0.0113	B₂	0.9794
540.9	18.49	0	A₂	0.9794
539.9	18.52	2.11	B₁	0.9794
523	19.12	0.0029	B₂	0.9794
509.6	19.63	0.633	B₁	0.9794
507.4	19.71	21.3	A₁	0.9794
497.5	20.1	1.94	B₁	0.9794
491.9	20.33	0.258	B₂	0.9794
487.3	20.52	0.0109	B₂	0.9794
479	20.88	0.171	A₁	0.9794
471.7	21.2	0.12	A₁	0.9794
469.1	21.32	0.0119	B₂	0.9794
465.6	21.48	0	A₂	0.9794
446.8	22.38	0	A₂	0.9794
428.3	23.35	0.003	B₁	0.9794
416.2	24.03	1.1	B₂	0.9794
405.3	24.67	0	A₂	0.9794
397.7	25.14	0.227	B₁	0.9794
389.4	25.68	0	A₂	0.9794
382.3	26.16	0.762	B₁	0.9794
382.1	26.17	0	A₂	0.9794
380.1	26.31	0.182	A₁	0.9794
358.9	27.86	0	A₂	0.9794
354.3	28.23	0.7	B₂	0.9794
343.6	29.11	0	A₁	0.9794
334	29.94	0.295	B₂	0.9794
327.3	30.55	0.0102	B₁	0.9794
319.4	31.31	0.0041	A₁	0.9794
313.1	31.93	0	A₂	0.9794
311.1	32.14	0.0179	B₁	0.9794
303.5	32.95	0.373	A₁	0.9794
282.6	35.39	0.508	B₁	0.9794
280.9	35.61	0	A₂	0.9794
269.5	37.11	0	A₂	0.9794
268.7	37.22	10.7	A₁	0.9794
245.9	40.66	1.52	B₁	0.9794
233.3	42.87	0.655	A₁	0.9794
231.2	43.25	4.58	B₂	0.9794
222.2	45.01	0	A₂	0.9794
217.9	45.9	2.98	B₁	0.9794
215.1	46.5	0.743	B₂	0.9794
201	49.75	2.26	B₁	0.9794
197	50.75	0	A₂	0.9794
147	68.04	0	A₂	0.9794
138.1	72.39	0.141	B₁	0.9794
122.7	81.53	0	A₂	0.9794
121	82.68	0.0006	B₁	0.9794
108.6	92.12	0	A₂	0.9794
108.4	92.27	0.182	B₁	0.9794
63.44	157.6	0.363	B₁	0.9794
54.09	184.9	6.34	B₁	0.9794
46.48	215.1	0	A₂	0.9794
25.6	390.6	0.0196	B₁	0.9794
23.28	429.5	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