NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3110	3.215	33.4	A₁	0.9597
3109	3.217	16	B₂	0.9597
3094	3.233	1.01	A₁	0.9597
3090	3.236	0.0143	B₂	0.9597
3083	3.243	23	A₁	0.9597
3082	3.245	37.2	A₁	0.9597
3081	3.245	67.9	B₂	0.9597
3081	3.246	13.6	A₁	0.9597
3081	3.246	21.2	B₂	0.9597
3081	3.246	8.9	A₁	0.9597
3072	3.255	0.526	B₂	0.9597
3067	3.26	0.669	B₂	0.9597
3067	3.261	1.58	A₁	0.9597
3066	3.261	4.77	B₂	0.9597
3066	3.262	2.79	A₁	0.9597
3066	3.262	0.675	B₂	0.9597
3063	3.265	12.5	A₁	0.9597
3063	3.265	5.75	B₂	0.9597
3062	3.266	0.0801	A₁	0.9597
3062	3.266	11.4	B₂	0.9597
1617	6.184	4.33	A₁	0.9691
1611	6.208	6.06	B₂	0.9691
1610	6.212	12.5	A₁	0.9691
1597	6.261	42.4	B₂	0.9691
1596	6.267	23.7	A₁	0.9691
1595	6.271	4.58	B₂	0.9691
1587	6.301	928	B₂	0.9691
1583	6.318	23.8	A₁	0.9691
1573	6.357	1.15	B₂	0.9691
1572	6.359	8.73	A₁	0.9691
1566	6.384	3.61	B₂	0.9691
1560	6.408	7.86	A₁	0.9691
1557	6.422	0.476	A₁	0.9691
1548	6.46	0.196	B₂	0.9691
1519	6.581	38.8	A₁	0.9691
1510	6.623	24	A₁	0.9691
1508	6.633	3.49	B₂	0.9691
1503	6.653	128	B₂	0.9691
1503	6.653	36.2	A₁	0.9691
1488	6.72	88.7	B₂	0.9691
1483	6.744	0.0023	A₁	0.9691
1471	6.796	31.5	B₂	0.9691
1471	6.797	22.1	A₁	0.9691
1463	6.836	4.01	B₂	0.9691
1459	6.854	29.2	B₂	0.9691
1458	6.86	9.29	A₁	0.9691
1453	6.881	11.7	A₁	0.9691
1445	6.92	9.06	B₂	0.9691
1443	6.931	56.6	B₂	0.9691
1434	6.974	23.1	B₂	0.9691
1432	6.981	6.89	A₁	0.9691
1423	7.03	9.87	A₁	0.9691
1412	7.081	1.47	B₂	0.9691
1409	7.096	6.88	A₁	0.9691
1405	7.117	0.0659	A₁	0.9691
1401	7.138	1.39	B₂	0.9691
1400	7.143	0.462	A₁	0.9691
1398	7.155	0.483	B₂	0.9691
1391	7.189	6.84	B₂	0.9691
1390	7.196	20.3	A₁	0.9691
1388	7.205	4.39	A₁	0.9691
1381	7.239	8.54	B₂	0.9691
1375	7.275	1.59	A₁	0.9691
1372	7.289	76	B₂	0.9691
1360	7.355	25.1	A₁	0.9691
1358	7.362	107	B₂	0.9691
1356	7.375	10.5	A₁	0.9691
1345	7.437	72.1	A₁	0.9691
1335	7.488	17.7	B₂	0.9691
1323	7.559	288	A₁	0.9691
1314	7.611	8.52	B₂	0.9691
1310	7.635	56.1	A₁	0.9691
1301	7.686	0.406	A₁	0.9691
1297	7.711	34.7	B₂	0.9691
1284	7.788	0.0317	B₂	0.9691
1281	7.806	1.54	A₁	0.9691
1277	7.834	103	B₂	0.9691
1276	7.837	11.7	A₁	0.9691
1274	7.849	2.02	A₁	0.9691
1263	7.92	0.694	A₁	0.9691
1258	7.95	186	B₂	0.9691
1251	7.993	40.3	B₂	0.9691
1248	8.013	57.6	A₁	0.9691
1222	8.182	0.4	B₂	0.9691
1211	8.258	17.6	A₁	0.9691
1208	8.28	8.68	B₂	0.9691
1194	8.376	0.799	A₁	0.9691
1191	8.398	40.8	B₂	0.9691
1183	8.452	85.7	A₁	0.9691
1174	8.517	1.59	A₁	0.9691
1165	8.586	40.8	A₁	0.9691
1163	8.596	0.758	B₂	0.9691
1158	8.634	14.4	B₂	0.9691
1155	8.655	31.7	A₁	0.9691
1139	8.782	0.314	A₁	0.9691
1133	8.825	10.5	B₂	0.9691
1120	8.931	1.39	A₁	0.9691
1103	9.068	3.01	B₂	0.9691
1102	9.072	1.95	A₁	0.9691
1086	9.208	9.77	B₂	0.9691
1071	9.336	2.08	A₁	0.9794
1059	9.439	4.85	A₁	0.9794
1053	9.497	32.2	B₂	0.9794
1048	9.545	62.7	B₂	0.9794
1021	9.799	16.2	A₁	0.9794
997.9	10.02	18.9	B₂	0.9794
990.4	10.1	0.0083	B₂	0.9794
989.6	10.11	19.2	A₁	0.9794
989.4	10.11	3.75	B₂	0.9794
974.1	10.27	0	A₂	0.9794
970.6	10.3	0	A₂	0.9794
966.8	10.34	0.0044	B₁	0.9794
966	10.35	0	A₂	0.9794
962.6	10.39	0.0829	B₁	0.9794
962.3	10.39	0	A₂	0.9794
930.3	10.75	5.07	B₁	0.9794
917.4	10.9	1.73	B₂	0.9794
910.6	10.98	0.0021	A₁	0.9794
905.4	11.05	138	B₁	0.9794
902.4	11.08	0	A₂	0.9794
894.4	11.18	2.63	B₁	0.9794
886.6	11.28	0	A₂	0.9794
875.9	11.42	0	A₂	0.9794
865.8	11.55	34.5	B₁	0.9794
855.9	11.68	3.86	B₂	0.9794
851.9	11.74	0	A₂	0.9794
850.9	11.75	0.0597	B₂	0.9794
832	12.02	12.8	A₁	0.9794
830.1	12.05	0.774	A₁	0.9794
828	12.08	1.43	B₂	0.9794
824.6	12.13	0.752	B₁	0.9794
820.4	12.19	0.221	A₁	0.9794
817.5	12.23	0	A₂	0.9794
805.5	12.41	1.58	B₁	0.9794
801.6	12.48	0	A₂	0.9794
791.9	12.63	0.356	A₁	0.9794
791.2	12.64	30	B₁	0.9794
776.2	12.88	2.86	B₂	0.9794
757.9	13.19	35.7	B₁	0.9794
748.9	13.35	0	A₂	0.9794
748	13.37	0.735	B₂	0.9794
739.7	13.52	0	A₂	0.9794
737.1	13.57	0	A₂	0.9794
736.7	13.57	0.0343	B₁	0.9794
732.2	13.66	0.0003	A₁	0.9794
729.3	13.71	0.0957	B₁	0.9794
727.9	13.74	0	A₂	0.9794
720.6	13.88	0.153	B₂	0.9794
704.1	14.2	4.51	B₁	0.9794
689.7	14.5	0	A₂	0.9794
684.5	14.61	1.16	B₂	0.9794
677.3	14.77	4.8	B₁	0.9794
674.2	14.83	0	A₂	0.9794
652.5	15.32	1.38	B₂	0.9794
647.3	15.45	0.117	A₁	0.9794
645.4	15.49	0.211	A₁	0.9794
642.2	15.57	0.518	B₂	0.9794
637.3	15.69	5.97	B₁	0.9794
635.5	15.74	5.23	A₁	0.9794
619.3	16.15	2.88	A₁	0.9794
619	16.15	0	A₂	0.9794
608	16.45	2.32	A₁	0.9794
607.3	16.47	0.0007	B₂	0.9794
600.9	16.64	1.21	B₁	0.9794
598.4	16.71	0	A₂	0.9794
597	16.75	0.141	B₁	0.9794
593.7	16.84	0	A₂	0.9794
585.6	17.08	4.9	A₁	0.9794
581.7	17.19	0	A₂	0.9794
580.3	17.23	0.0004	B₁	0.9794
571.4	17.5	1.62	B₂	0.9794
567	17.64	0	A₂	0.9794
565.1	17.7	7.87	B₁	0.9794
564.3	17.72	0.205	B₂	0.9794
559.5	17.87	0	A₂	0.9794
557.9	17.92	4.48	B₁	0.9794
548.3	18.24	0.434	B₂	0.9794
536	18.66	0	A₂	0.9794
532.6	18.78	0.194	A₁	0.9794
527.9	18.94	0.656	B₁	0.9794
524.2	19.08	0.021	A₁	0.9794
509.9	19.61	0.0059	B₂	0.9794
486.3	20.56	0.215	B₂	0.9794
483.2	20.7	4.23	A₁	0.9794
475.6	21.03	0.45	B₂	0.9794
466.1	21.45	0	A₂	0.9794
461.2	21.68	2.89	B₁	0.9794
450.3	22.21	0	A₂	0.9794
438.5	22.8	0.129	B₁	0.9794
432.7	23.11	0.248	B₂	0.9794
426.8	23.43	0.644	A₁	0.9794
417.1	23.97	0.363	B₂	0.9794
395.1	25.31	0	A₂	0.9794
388.9	25.71	0.0028	B₁	0.9794
384.7	25.99	0	A₂	0.9794
376.7	26.54	0.149	B₁	0.9794
370.9	26.96	1.23	B₂	0.9794
369.7	27.05	0.0828	A₁	0.9794
369.5	27.06	0	A₂	0.9794
360.8	27.72	0	A₂	0.9794
341.9	29.25	0.0449	B₁	0.9794
331.5	30.17	0.257	A₁	0.9794
320.7	31.18	0	A₂	0.9794
314.8	31.77	0	A₂	0.9794
298.5	33.5	1.24	A₁	0.9794
297.6	33.6	0.0459	B₁	0.9794
287.5	34.78	0.334	B₂	0.9794
280.1	35.71	1.17	B₁	0.9794
263.2	37.99	7.41	A₁	0.9794
254.2	39.33	0.363	B₁	0.9794
230.8	43.32	0	A₂	0.9794
229.4	43.6	3.51	B₂	0.9794
228.5	43.76	2.77	B₁	0.9794
225.5	44.34	0	A₂	0.9794
224.2	44.6	0.128	A₁	0.9794
208.8	47.88	0.428	B₁	0.9794
171.6	58.29	0.652	B₁	0.9794
168.8	59.25	0.357	B₂	0.9794
154.2	64.84	0	A₂	0.9794
131.9	75.81	0.0695	B₁	0.9794
127.5	78.45	0	A₂	0.9794
106.3	94.1	0	A₂	0.9794
96.21	103.9	0.017	B₁	0.9794
63.95	156.4	0	A₂	0.9794
56.91	175.7	0.929	B₁	0.9794
50.4	198.4	2.77	B₁	0.9794
37.29	268.1	0	A₂	0.9794
21.09	474.3	0.0147	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