NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3115	3.21	37.77	A₁	0.9597
3115	3.211	18.83	B₂	0.9597
3097	3.229	0.0352	A₁	0.9597
3097	3.229	0.9757	B₂	0.9597
3082	3.245	21.6	A₁	0.9597
3081	3.245	98.37	B₂	0.9597
3081	3.245	19.61	A₁	0.9597
3081	3.246	8.617	B₂	0.9597
3072	3.256	23.38	A₁	0.9597
3071	3.257	18.49	B₂	0.9597
3070	3.257	0.3251	A₁	0.9597
3068	3.259	0.4654	B₂	0.9597
3067	3.26	2.542	A₁	0.9597
3067	3.261	2.904	B₂	0.9597
3066	3.262	5.11	A₁	0.9597
3066	3.262	0.7217	B₂	0.9597
3064	3.263	9.65	A₁	0.9597
3062	3.266	12.94	B₂	0.9597
3062	3.266	1.779	A₁	0.9597
3062	3.266	0.0363	B₂	0.9597
1617	6.184	16.3	A₁	0.9691
1616	6.187	26.7	B₂	0.9691
1606	6.228	0.0163	A₁	0.9691
1603	6.237	3.18	B₂	0.9691
1603	6.239	36.14	A₁	0.9691
1594	6.273	204.7	B₂	0.9691
1592	6.28	120.6	A₁	0.9691
1587	6.303	389.7	A₁	0.9691
1584	6.315	21.43	B₂	0.9691
1576	6.347	59.83	A₁	0.9691
1568	6.378	27.43	B₂	0.9691
1559	6.415	14.83	A₁	0.9691
1553	6.439	74.44	B₂	0.9691
1544	6.476	0.9646	A₁	0.9691
1531	6.531	20.15	A₁	0.9691
1529	6.54	129	B₂	0.9691
1525	6.56	116.7	B₂	0.9691
1520	6.58	0.3083	A₁	0.9691
1519	6.585	5.133	B₂	0.9691
1500	6.667	24.13	A₁	0.9691
1491	6.708	47.29	B₂	0.9691
1490	6.711	18.87	A₁	0.9691
1478	6.767	7.409	B₂	0.9691
1477	6.772	10.82	A₁	0.9691
1475	6.779	32.85	B₂	0.9691
1470	6.804	0.0329	B₂	0.9691
1460	6.848	15.01	A₁	0.9691
1455	6.875	29.63	A₁	0.9691
1449	6.901	0.3858	B₂	0.9691
1443	6.932	28.11	B₂	0.9691
1436	6.962	6.072	A₁	0.9691
1431	6.988	7.394	A₁	0.9691
1426	7.01	39.62	B₂	0.9691
1419	7.045	9.483	A₁	0.9691
1418	7.053	0.9863	B₂	0.9691
1415	7.068	0.8353	B₂	0.9691
1406	7.111	12.25	A₁	0.9691
1405	7.12	0.5347	B₂	0.9691
1404	7.12	0.0041	A₁	0.9691
1399	7.148	0.8655	B₂	0.9691
1393	7.179	0.0003	A₁	0.9691
1389	7.202	9.647	B₂	0.9691
1387	7.211	0.5707	A₁	0.9691
1382	7.236	6.234	A₁	0.9691
1372	7.287	16.86	B₂	0.9691
1369	7.306	20.62	A₁	0.9691
1365	7.326	66.31	B₂	0.9691
1361	7.349	16.55	A₁	0.9691
1357	7.37	0.0354	B₂	0.9691
1351	7.402	59.52	A₁	0.9691
1349	7.412	8.77	B₂	0.9691
1341	7.458	72.45	A₁	0.9691
1331	7.51	122.4	B₂	0.9691
1324	7.553	33.86	A₁	0.9691
1323	7.557	110.3	B₂	0.9691
1320	7.576	15.65	B₂	0.9691
1314	7.611	37.11	A₁	0.9691
1297	7.708	16.24	A₁	0.9691
1294	7.726	64.05	B₂	0.9691
1283	7.794	6.652	A₁	0.9691
1279	7.816	4.419	B₂	0.9691
1276	7.84	0.0273	A₁	0.9691
1271	7.866	234.5	B₂	0.9691
1258	7.949	10.64	B₂	0.9691
1249	8.006	85.21	A₁	0.9691
1249	8.009	47.95	B₂	0.9691
1234	8.105	30.74	A₁	0.9691
1226	8.157	4.621	A₁	0.9691
1219	8.203	60.81	B₂	0.9691
1210	8.265	402.8	B₂	0.9691
1208	8.281	10.11	A₁	0.9691
1195	8.369	1.695	A₁	0.9691
1188	8.416	82.47	B₂	0.9691
1181	8.471	5.468	A₁	0.9691
1179	8.482	13.52	B₂	0.9691
1171	8.539	103.8	B₂	0.9691
1164	8.593	0.0109	A₁	0.9691
1158	8.636	13.22	B₂	0.9691
1152	8.678	0.3702	A₁	0.9691
1148	8.709	112	B₂	0.9691
1143	8.747	32.99	B₂	0.9691
1143	8.75	0.5182	A₁	0.9691
1125	8.888	0.0523	A₁	0.9691
1124	8.895	5.239	B₂	0.9691
1098	9.106	0.2849	A₁	0.9691
1088	9.189	44.88	B₂	0.9691
1066	9.383	4.543	A₁	0.9794
1051	9.511	12.95	B₂	0.9794
1047	9.55	3.307	A₁	0.9794
1024	9.769	1.054	A₁	0.9794
1022	9.782	10.13	B₂	0.9794
1010	9.897	2.563	B₂	0.9794
985.9	10.14	1.962	A₁	0.9794
969.4	10.32	0.0092	B₁	0.9794
969.1	10.32	0	A₂	0.9794
965.8	10.35	0.2648	B₁	0.9794
965	10.36	0	A₂	0.9794
960.4	10.41	1.339	B₁	0.9794
949.8	10.53	0	A₂	0.9794
940.5	10.63	1.781	B₁	0.9794
931.4	10.74	0	A₂	0.9794
925.4	10.81	2.477	A₁	0.9794
922.7	10.84	17.44	B₂	0.9794
908.2	11.01	89.98	B₁	0.9794
902.3	11.08	0.2551	B₂	0.9794
899.7	11.11	0.0432	A₁	0.9794
898.6	11.13	0	A₂	0.9794
894.6	11.18	28.53	B₁	0.9794
864.4	11.57	0	A₂	0.9794
861.3	11.61	3.201	A₁	0.9794
845.2	11.83	0.0832	A₁	0.9794
844.3	11.84	90.36	B₁	0.9794
840.3	11.9	0	A₂	0.9794
836.2	11.96	11.36	B₂	0.9794
835.5	11.97	4.498	B₁	0.9794
813.2	12.3	0.0887	A₁	0.9794
813	12.3	1.707	B₂	0.9794
810.8	12.33	24.11	B₁	0.9794
804.7	12.43	0	A₂	0.9794
804.1	12.44	0.5863	B₂	0.9794
796.8	12.55	0	A₂	0.9794
791.7	12.63	3.276	B₁	0.9794
788	12.69	0	A₂	0.9794
784.4	12.75	0.7445	A₁	0.9794
766.7	13.04	2.621	B₂	0.9794
754.3	13.26	0.786	B₁	0.9794
752.2	13.29	0	A₂	0.9794
749	13.35	0.0004	A₁	0.9794
739.9	13.51	1.326	B₁	0.9794
736.5	13.58	0	A₂	0.9794
735.9	13.59	3.354	B₁	0.9794
724	13.81	3.098	B₂	0.9794
712.4	14.04	4.4	B₁	0.9794
708	14.13	0	A₂	0.9794
705	14.18	2.208	B₂	0.9794
692.4	14.44	0	A₂	0.9794
691.1	14.47	0.0157	B₁	0.9794
691	14.47	0.5875	A₁	0.9794
688.6	14.52	0.506	B₂	0.9794
679.7	14.71	0.013	A₁	0.9794
665.2	15.03	0	A₂	0.9794
662.9	15.08	0.9864	B₂	0.9794
658.4	15.19	0.0299	A₁	0.9794
644.7	15.51	4.177	B₁	0.9794
630.4	15.86	0.8583	A₁	0.9794
624.5	16.01	0	A₂	0.9794
621.5	16.09	0.0233	B₂	0.9794
620	16.13	0.3565	B₁	0.9794
610.4	16.38	1.404	B₁	0.9794
604.1	16.55	0.2089	A₁	0.9794
603.3	16.57	0.0011	B₂	0.9794
602.3	16.6	0	A₂	0.9794
596.7	16.76	2.031	B₁	0.9794
591.1	16.92	4.368	B₂	0.9794
588.6	16.99	0	A₂	0.9794
586.7	17.04	0	A₁	0.9794
585.6	17.08	6.578	B₁	0.9794
578.3	17.29	0.7393	B₂	0.9794
575.7	17.37	0.3079	B₁	0.9794
575.3	17.38	0.0337	B₁	0.9794
572.4	17.47	0	A₂	0.9794
563.8	17.74	6.499	B₁	0.9794
560.2	17.85	0	A₂	0.9794
543.6	18.4	0.5617	A₁	0.9794
541.7	18.46	0.2	B₁	0.9794
529.4	18.89	0.0061	A₁	0.9794
525	19.05	0.071	B₂	0.9794
524.3	19.07	0	A₂	0.9794
522.9	19.13	0.2787	A₁	0.9794
518.3	19.3	0	A₂	0.9794
512.4	19.51	0.6439	B₁	0.9794
508.3	19.67	3.795	B₂	0.9794
495.6	20.18	0.2665	A₁	0.9794
493.3	20.27	1.254	B₂	0.9794
484.3	20.65	0.1032	B₂	0.9794
481	20.79	1.171	A₁	0.9794
456.4	21.91	0	A₂	0.9794
453.5	22.05	0.141	B₁	0.9794
433.4	23.07	6.52	B₂	0.9794
432.1	23.14	0	A₂	0.9794
423.8	23.6	0.2845	B₂	0.9794
421	23.76	0.0386	A₁	0.9794
403.4	24.79	0	A₂	0.9794
398.7	25.08	2.392	B₁	0.9794
397.4	25.16	0	A₂	0.9794
389.4	25.68	0	A₂	0.9794
385.8	25.92	0.3045	B₁	0.9794
367.8	27.19	0.0511	A₁	0.9794
362	27.63	0.7148	B₁	0.9794
346.1	28.9	0.0332	A₁	0.9794
342.5	29.19	0.3888	B₁	0.9794
328.7	30.42	0.1021	B₂	0.9794
318.7	31.38	0	A₂	0.9794
316.9	31.55	1.305	B₂	0.9794
316	31.64	0	A₂	0.9794
309.3	32.33	0.0614	B₁	0.9794
301	33.23	0	A₁	0.9794
297.4	33.62	0.1659	B₁	0.9794
285.9	34.97	0.7789	B₁	0.9794
270.2	37	9.246	B₂	0.9794
264.9	37.75	0	A₂	0.9794
248.1	40.31	2.86	B₁	0.9794
231.2	43.25	0	A₂	0.9794
228.5	43.77	7.389	B₂	0.9794
226.5	44.15	1.04	A₁	0.9794
225.3	44.39	1.386	B₁	0.9794
202.4	49.4	0.5424	A₁	0.9794
199.6	50.1	0	A₂	0.9794
186.5	53.63	0.016	B₁	0.9794
173.6	57.59	1.272	B₁	0.9794
156.5	63.89	0	A₂	0.9794
140.6	71.14	0.0672	B₁	0.9794
112.2	89.13	0	A₂	0.9794
101.9	98.13	0.0005	B₁	0.9794
93.01	107.5	0	A₂	0.9794
66.84	149.6	0.9785	B₁	0.9794
63.46	157.6	0	A₂	0.9794
51.86	192.8	2.803	B₁	0.9794
30.43	328.6	0	A₂	0.9794
25	399.9	0.0618	B₁	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

You are kindly asked to consider the following references for citation when using the database:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS