NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3118	3.207	4.59	A₁	0.9597
3118	3.207	12.9	B₂	0.9597
3105	3.221	0.0013	B₂	0.9597
3105	3.221	2.48	A₁	0.9597
3096	3.23	0.148	A₁	0.9597
3096	3.23	3.84	B₂	0.9597
3090	3.237	9.31	A₁	0.9597
3089	3.237	12.4	A₁	0.9597
3081	3.246	0.54	A₁	0.9597
3081	3.246	0.338	B₂	0.9597
3079	3.248	2.38	B₂	0.9597
3079	3.248	1.3	A₁	0.9597
3076	3.251	0.101	B₂	0.9597
3075	3.252	0.0013	B₂	0.9597
3074	3.253	2.3	A₁	0.9597
3073	3.254	0.169	B₂	0.9597
3071	3.256	2.88	A₁	0.9597
3071	3.257	0.585	B₂	0.9597
3071	3.257	0.389	A₁	0.9597
3070	3.257	0.274	B₂	0.9597
1616	6.187	26.2	A₁	0.9691
1609	6.215	579	A₁	0.9691
1602	6.243	6.06	A₁	0.9691
1597	6.26	185	B₂	0.9691
1596	6.266	62.6	B₂	0.9691
1593	6.278	208	B₂	0.9691
1588	6.298	2.19	A₁	0.9691
1583	6.319	37	B₂	0.9691
1579	6.334	88.3	B₂	0.9691
1573	6.358	506	A₁	0.9691
1566	6.384	23.1	A₁	0.9691
1566	6.386	96.1	B₂	0.9691
1553	6.441	60.1	B₂	0.9691
1551	6.446	0.309	A₁	0.9691
1543	6.483	4.27	B₂	0.9691
1541	6.488	43.8	A₁	0.9691
1523	6.565	25.4	A₁	0.9691
1522	6.572	27.4	B₂	0.9691
1504	6.648	194	A₁	0.9691
1498	6.674	17.7	B₂	0.9691
1493	6.696	79.9	A₁	0.9691
1489	6.715	0.0005	B₂	0.9691
1481	6.752	0.582	A₁	0.9691
1477	6.773	4.53	B₂	0.9691
1465	6.827	15.1	A₁	0.9691
1463	6.833	17.3	B₂	0.9691
1454	6.877	1.52	A₁	0.9691
1448	6.908	15.4	A₁	0.9691
1446	6.913	0.0718	B₂	0.9691
1440	6.943	10.1	B₂	0.9691
1428	7	9.3	B₂	0.9691
1427	7.008	25.7	A₁	0.9691
1421	7.035	5.29	B₂	0.9691
1419	7.045	2.94	B₂	0.9691
1417	7.056	11.7	A₁	0.9691
1404	7.12	4.49	A₁	0.9691
1401	7.136	3.57	A₁	0.9691
1398	7.155	12	B₂	0.9691
1395	7.17	38.1	A₁	0.9691
1394	7.172	3.45	B₂	0.9691
1387	7.21	7.7	B₂	0.9691
1384	7.227	26.5	A₁	0.9691
1381	7.243	4.21	A₁	0.9691
1378	7.258	39.5	B₂	0.9691
1368	7.309	58.6	A₁	0.9691
1367	7.313	218	B₂	0.9691
1364	7.332	33	B₂	0.9691
1363	7.338	0.0973	A₁	0.9691
1351	7.403	4.38	B₂	0.9691
1348	7.42	11	A₁	0.9691
1339	7.469	7.66	A₁	0.9691
1337	7.478	6.88	B₂	0.9691
1327	7.537	119	A₁	0.9691
1322	7.566	115	B₂	0.9691
1318	7.589	647	A₁	0.9691
1306	7.659	37.8	B₂	0.9691
1302	7.682	219	A₁	0.9691
1293	7.732	1.83	A₁	0.9691
1287	7.768	27.3	B₂	0.9691
1282	7.799	78.3	A₁	0.9691
1273	7.855	1.92	A₁	0.9691
1267	7.893	179	A₁	0.9691
1262	7.926	319	B₂	0.9691
1244	8.037	21.1	B₂	0.9691
1234	8.104	18.3	A₁	0.9691
1216	8.222	118	B₂	0.9691
1216	8.224	56.6	A₁	0.9691
1208	8.281	0.038	B₂	0.9691
1202	8.317	44.5	A₁	0.9691
1196	8.359	45.9	B₂	0.9691
1191	8.394	0.167	A₁	0.9691
1188	8.42	57.3	B₂	0.9691
1180	8.471	1.46	A₁	0.9691
1179	8.483	70.2	B₂	0.9691
1172	8.53	157	A₁	0.9691
1164	8.59	46.7	B₂	0.9691
1162	8.607	34.6	A₁	0.9691
1136	8.804	13.7	A₁	0.9691
1128	8.866	0.866	B₂	0.9691
1124	8.898	0.067	A₁	0.9691
1119	8.94	3.65	B₂	0.9691
1106	9.041	0.574	A₁	0.9691
1088	9.189	0.268	A₁	0.9691
1085	9.213	2.22	B₂	0.9691
1075	9.301	1.98	B₂	0.9794
1066	9.381	3.9	A₁	0.9794
1040	9.616	21.7	B₂	0.9794
997.8	10.02	8.69	A₁	0.9794
994.1	10.06	0.934	B₂	0.9794
992.5	10.08	0	A₂	0.9794
992.4	10.08	0.371	B₁	0.9794
982	10.18	27.8	A₁	0.9794
980	10.2	0	A₂	0.9794
979.4	10.21	0	A₂	0.9794
969.5	10.31	8	B₁	0.9794
968.2	10.33	0	A₂	0.9794
964.8	10.36	1.51	B₂	0.9794
961.6	10.4	0.131	A₁	0.9794
948.1	10.55	11.3	B₁	0.9794
947.5	10.55	0	A₂	0.9794
936.4	10.68	1.18	B₂	0.9794
925.1	10.81	69.7	B₁	0.9794
921.8	10.85	0	A₂	0.9794
911.4	10.97	45.7	B₁	0.9794
903.1	11.07	0.392	A₁	0.9794
899.5	11.12	0	A₂	0.9794
887.6	11.27	2.7	B₂	0.9794
887.1	11.27	3.02	B₁	0.9794
874.7	11.43	0	A₂	0.9794
861.8	11.6	3.89	B₂	0.9794
828.3	12.07	3.5	B₁	0.9794
826	12.11	0.993	B₂	0.9794
822.8	12.15	1.01	A₁	0.9794
820.1	12.19	0	A₂	0.9794
811.8	12.32	0.605	A₁	0.9794
809.3	12.36	11.5	B₁	0.9794
803.1	12.45	31.2	B₁	0.9794
800.7	12.49	0	A₂	0.9794
796	12.56	49.7	B₁	0.9794
793.2	12.61	12.1	B₂	0.9794
779.7	12.82	1.19	A₁	0.9794
773.2	12.93	4.07	B₂	0.9794
758.4	13.19	1.78	A₁	0.9794
755.2	13.24	4.35	B₂	0.9794
748.5	13.36	0	A₂	0.9794
743.7	13.45	0	A₂	0.9794
728.2	13.73	0	A₂	0.9794
727	13.76	2.17	B₁	0.9794
723.8	13.82	17.1	B₁	0.9794
722.4	13.84	0	A₂	0.9794
719.7	13.9	0.448	B₂	0.9794
711.8	14.05	0	B₁	0.9794
697.6	14.33	0	A₂	0.9794
691.2	14.47	2.88	B₁	0.9794
689.9	14.5	0.0122	B₂	0.9794
686.9	14.56	2.13	A₁	0.9794
658.8	15.18	0	A₂	0.9794
652.8	15.32	0.491	A₁	0.9794
646.5	15.47	3.23	B₁	0.9794
640.7	15.61	0.0173	B₂	0.9794
638.8	15.65	1.52	A₁	0.9794
633.6	15.78	0	A₂	0.9794
620.6	16.11	0.0132	B₂	0.9794
620.4	16.12	0.587	A₁	0.9794
619	16.15	0.341	B₁	0.9794
614.3	16.28	0.0218	B₂	0.9794
600.3	16.66	0	A₂	0.9794
597.3	16.74	0.108	B₁	0.9794
596.9	16.75	0.735	A₁	0.9794
595.8	16.79	0	A₂	0.9794
593.3	16.86	2.36	B₁	0.9794
581.5	17.2	0.29	B₁	0.9794
579.3	17.26	6.51	B₂	0.9794
579	17.27	0	A₂	0.9794
571.3	17.5	0.321	A₁	0.9794
563.9	17.74	0.66	B₂	0.9794
562.7	17.77	9.67	B₁	0.9794
561.7	17.8	0	A₂	0.9794
557.4	17.94	5.99	B₁	0.9794
554.9	18.02	0.542	A₁	0.9794
546	18.32	0	A₂	0.9794
541.2	18.48	12	B₂	0.9794
534.3	18.72	0.0119	A₁	0.9794
529.9	18.87	0	A₂	0.9794
524	19.08	0.851	B₁	0.9794
513.7	19.47	0	A₂	0.9794
509.8	19.62	12.9	B₂	0.9794
490.8	20.37	0.248	B₂	0.9794
488.1	20.49	3.22	A₁	0.9794
482.8	20.71	1.02	B₁	0.9794
480.5	20.81	0.383	B₂	0.9794
472.4	21.17	1.32	A₁	0.9794
457.2	21.87	0.303	B₂	0.9794
442.7	22.59	0	A₂	0.9794
433.2	23.08	0.848	A₁	0.9794
430.9	23.21	0	A₂	0.9794
417.1	23.97	0	A₂	0.9794
408	24.51	0.292	B₁	0.9794
390.7	25.59	0	A₂	0.9794
389.5	25.67	0.644	B₁	0.9794
388.7	25.73	1.28	B₂	0.9794
381.4	26.22	0	A₂	0.9794
370.9	26.96	0	A₂	0.9794
359.5	27.81	5.5	B₂	0.9794
359.5	27.82	0.285	B₁	0.9794
354.6	28.2	0.0271	A₁	0.9794
340.1	29.41	0.678	B₁	0.9794
324.4	30.83	0.0191	A₁	0.9794
310.9	32.16	0.0287	B₁	0.9794
310.5	32.2	0	A₂	0.9794
304.5	32.84	0.0402	A₁	0.9794
299.9	33.35	3.16	B₂	0.9794
277.9	35.98	0	A₂	0.9794
277.7	36.01	0.332	B₁	0.9794
254.7	39.26	3.96	B₂	0.9794
249.8	40.03	5.72	B₁	0.9794
241.1	41.47	0.775	B₂	0.9794
239.1	41.82	0	A₂	0.9794
224.9	44.47	0.133	A₁	0.9794
220.1	45.44	0	A₂	0.9794
215.4	46.42	1.66	B₁	0.9794
204	49.03	4.14	A₁	0.9794
193.9	51.57	0.099	B₁	0.9794
160.4	62.35	0.901	B₁	0.9794
152.4	65.61	0	A₂	0.9794
131.7	75.94	0	A₂	0.9794
129	77.55	0.0069	B₁	0.9794
112.2	89.13	0	A₂	0.9794
97.06	103	0.0009	B₁	0.9794
65.81	151.9	0.735	B₁	0.9794
60.91	164.2	0	A₂	0.9794
52.05	192.1	5.28	B₁	0.9794
33.69	296.8	0	A₂	0.9794
26.5	377.3	1.01	B₁	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