NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3102	3.224	0.29	A₁	0.9597
3102	3.224	38.83	B₂	0.9597
3079	3.248	1.956	A₁	0.9597
3079	3.248	34.64	B₂	0.9597
3076	3.251	43.17	A₁	0.9597
3076	3.251	151.8	B₂	0.9597
3070	3.257	99.83	A₁	0.9597
3070	3.257	31.55	B₂	0.9597
3064	3.264	40.15	A₁	0.9597
3064	3.264	3.163	B₂	0.9597
3058	3.27	6.327	A₁	0.9597
3058	3.27	34.67	B₂	0.9597
3056	3.272	52.36	A₁	0.9597
3054	3.275	28.27	B₂	0.9597
3054	3.275	10.27	A₁	0.9597
3053	3.276	4.575	A₁	0.9597
3052	3.276	0.622	B₂	0.9597
3051	3.277	54.72	B₂	0.9597
3050	3.279	6.146	A₁	0.9597
3049	3.28	0.294	A₁	0.9597
1630	6.137	12.39	A₁	0.9691
1618	6.182	43.02	B₂	0.9691
1603	6.238	11.4	B₂	0.9691
1603	6.239	2.791	A₁	0.9691
1596	6.265	49.64	A₁	0.9691
1593	6.277	49.37	B₂	0.9691
1577	6.342	44.91	A₁	0.9691
1572	6.36	292	B₂	0.9691
1568	6.376	69.45	A₁	0.9691
1557	6.421	328.7	B₂	0.9691
1555	6.43	42.01	B₂	0.9691
1554	6.434	52.21	A₁	0.9691
1547	6.465	11.34	A₁	0.9691
1540	6.493	1.597	B₂	0.9691
1540	6.494	17.6	A₁	0.9691
1518	6.586	9.22	A₁	0.9691
1517	6.59	57.6	B₂	0.9691
1507	6.635	6.601	B₂	0.9691
1492	6.704	112.9	B₂	0.9691
1487	6.724	6.295	A₁	0.9691
1481	6.754	162.2	B₂	0.9691
1475	6.78	0.1735	A₁	0.9691
1467	6.816	1.251	A₁	0.9691
1458	6.861	0.4393	A₁	0.9691
1457	6.863	34.07	B₂	0.9691
1442	6.934	8.343	A₁	0.9691
1436	6.966	12.32	B₂	0.9691
1433	6.98	1.994	A₁	0.9691
1424	7.022	104.1	B₂	0.9691
1422	7.032	249.5	B₂	0.9691
1422	7.034	0.1581	A₁	0.9691
1413	7.078	2.152	B₂	0.9691
1407	7.105	2.434	B₂	0.9691
1399	7.146	3.913	A₁	0.9691
1393	7.181	1.629	B₂	0.9691
1383	7.23	1.079	A₁	0.9691
1381	7.241	2.857	B₂	0.9691
1378	7.258	59.08	B₂	0.9691
1372	7.288	10.38	B₂	0.9691
1370	7.301	6.666	A₁	0.9691
1368	7.311	0.0128	A₁	0.9691
1365	7.325	20.29	B₂	0.9691
1363	7.337	4.375	A₁	0.9691
1353	7.393	124	A₁	0.9691
1350	7.407	8.822	B₂	0.9691
1342	7.453	3.587	A₁	0.9691
1337	7.48	3.646	A₁	0.9691
1331	7.511	61.67	B₂	0.9691
1324	7.553	63.45	B₂	0.9691
1319	7.583	149.3	A₁	0.9691
1306	7.656	205.1	B₂	0.9691
1293	7.732	15.03	A₁	0.9691
1292	7.742	25.2	A₁	0.9691
1286	7.775	28.22	A₁	0.9691
1283	7.794	100.1	B₂	0.9691
1271	7.865	447.8	B₂	0.9691
1258	7.948	12.72	A₁	0.9691
1249	8.005	7.554	B₂	0.9691
1242	8.05	0.5012	B₂	0.9691
1239	8.072	33.71	A₁	0.9691
1219	8.202	183	B₂	0.9691
1209	8.274	9.463	A₁	0.9691
1207	8.288	85.37	B₂	0.9691
1205	8.301	52.54	A₁	0.9691
1195	8.368	1.785	A₁	0.9691
1189	8.408	26.17	B₂	0.9691
1180	8.473	0.5064	B₂	0.9691
1176	8.506	121.4	B₂	0.9691
1171	8.542	3.228	A₁	0.9691
1165	8.583	4.53	A₁	0.9691
1165	8.585	58.82	B₂	0.9691
1149	8.704	110.6	B₂	0.9691
1140	8.775	2.326	A₁	0.9691
1132	8.832	821.9	B₂	0.9691
1121	8.92	0.8194	A₁	0.9691
1102	9.072	0.1792	B₂	0.9691
1101	9.08	7.544	A₁	0.9691
1080	9.258	2.694	A₁	0.9691
1080	9.262	50.73	B₂	0.9691
1072	9.33	22.87	B₂	0.9794
1071	9.334	5.47	A₁	0.9794
1054	9.484	5.23	B₂	0.9794
1035	9.659	0.3401	A₁	0.9794
989.2	10.11	8.299	B₂	0.9794
975.1	10.26	1.505	A₁	0.9794
967.2	10.34	67.94	B₂	0.9794
955.8	10.46	0.0418	B₁	0.9794
952.8	10.5	0	A₂	0.9794
948.1	10.55	1.034	B₁	0.9794
948.1	10.55	0	A₂	0.9794
938.4	10.66	0.0088	A₁	0.9794
930.2	10.75	0.4815	B₁	0.9794
929.6	10.76	0	A₂	0.9794
887.2	11.27	2.59	A₁	0.9794
881.8	11.34	82.86	B₁	0.9794
879	11.38	3.368	A₁	0.9794
878.9	11.38	0	A₂	0.9794
877	11.4	0.0007	B₁	0.9794
869.1	11.51	171.7	B₂	0.9794
862.5	11.59	92.97	B₁	0.9794
857.8	11.66	0	A₂	0.9794
851.4	11.74	61.45	B₂	0.9794
842.1	11.87	7.623	B₂	0.9794
834.4	11.98	0	A₂	0.9794
831.2	12.03	2.542	B₁	0.9794
822.8	12.15	39.87	B₁	0.9794
812.5	12.31	0	A₂	0.9794
804.7	12.43	0.0266	A₁	0.9794
793	12.61	0	A₂	0.9794
782.4	12.78	0.0016	A₁	0.9794
781.7	12.79	4.783	B₁	0.9794
780.3	12.82	3.274	B₁	0.9794
774.8	12.91	6.739	A₁	0.9794
767	13.04	5.749	B₂	0.9794
764.9	13.07	0	A₂	0.9794
763.8	13.09	105	B₂	0.9794
758.9	13.18	2.026	B₁	0.9794
757	13.21	0	A₂	0.9794
749.8	13.34	4.072	B₁	0.9794
741.3	13.49	0.1113	A₁	0.9794
723.2	13.83	0	A₂	0.9794
722.8	13.84	32.57	B₁	0.9794
720.1	13.89	0.7239	B₁	0.9794
716.6	13.95	95.12	B₂	0.9794
696.9	14.35	0.7969	B₁	0.9794
690.7	14.48	0	A₂	0.9794
685.5	14.59	3.613	B₂	0.9794
684.1	14.62	2.054	A₁	0.9794
682.9	14.64	0	A₂	0.9794
677	14.77	17.96	B₂	0.9794
666.7	15	5.854	B₁	0.9794
656.2	15.24	0	A₂	0.9794
638.5	15.66	1.797	A₁	0.9794
630.4	15.86	3.825	A₁	0.9794
620.9	16.1	2.61	B₁	0.9794
614.9	16.26	0	A₂	0.9794
608.2	16.44	1.6	B₂	0.9794
605.3	16.52	0.0892	A₁	0.9794
602.5	16.6	0.1115	B₁	0.9794
599.8	16.67	0	A₂	0.9794
593.2	16.86	0.6611	B₁	0.9794
592	16.89	13.29	B₂	0.9794
587.1	17.03	0.001	B₁	0.9794
586.4	17.05	0	A₂	0.9794
582.1	17.18	0.5511	A₁	0.9794
579.8	17.25	0	A₂	0.9794
578.6	17.28	1.111	A₁	0.9794
567.4	17.63	5.133	B₁	0.9794
566.9	17.64	3.002	B₂	0.9794
556.8	17.96	2.648	B₁	0.9794
547.9	18.25	12.21	B₂	0.9794
547.3	18.27	0	A₂	0.9794
543.2	18.41	1.578	B₂	0.9794
534.3	18.72	1.44	A₁	0.9794
528.5	18.92	0.2492	B₁	0.9794
525.7	19.02	1.3	A₁	0.9794
523.4	19.11	0	A₂	0.9794
510.2	19.6	0.0976	B₁	0.9794
508.3	19.67	29.69	B₂	0.9794
485.1	20.61	0	A₂	0.9794
481	20.79	4.881	B₂	0.9794
480.1	20.83	0.0991	A₁	0.9794
461	21.69	6.667	B₂	0.9794
451.1	22.17	0.3692	B₁	0.9794
442.8	22.58	0.0475	B₂	0.9794
425.2	23.52	0	A₂	0.9794
422.9	23.64	1.008	A₁	0.9794
399.7	25.02	0.316	B₁	0.9794
396.7	25.21	0	A₂	0.9794
394	25.38	1.119	B₁	0.9794
377	26.53	2.312	B₂	0.9794
376.6	26.55	0.0038	B₁	0.9794
367.2	27.23	0	A₂	0.9794
363.3	27.53	1.231	A₁	0.9794
332.9	30.04	2.415	B₁	0.9794
325.5	30.73	19.92	B₂	0.9794
324	30.86	3.047	A₁	0.9794
322.2	31.03	0.1265	B₁	0.9794
311.9	32.06	0.6739	B₁	0.9794
301.3	33.19	0	A₂	0.9794
282.5	35.4	0.0077	B₁	0.9794
280.2	35.68	0.5062	A₁	0.9794
274	36.5	0	A₂	0.9794
256.6	38.98	4.486	A₁	0.9794
239.3	41.79	0	A₂	0.9794
231.2	43.25	0	A₂	0.9794
229.8	43.53	2.706	B₁	0.9794
224.5	44.55	35.94	B₂	0.9794
204.4	48.93	0.2233	A₁	0.9794
196.5	50.88	0.4365	B₁	0.9794
185.1	54.01	0.0244	B₂	0.9794
184.4	54.24	0	A₂	0.9794
168.7	59.27	0.0459	B₁	0.9794
148.5	67.34	0.3022	B₁	0.9794
118	84.77	0	A₂	0.9794
113.3	88.24	0.0209	B₁	0.9794
94.16	106.2	0	A₂	0.9794
70.51	141.8	0	A₂	0.9794
65.94	151.7	0.8778	B₁	0.9794
42.05	237.8	0.4712	B₁	0.9794
35.88	278.7	0.1916	B₁	0.9794
18.62	537.1	0	A₂	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