NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3151	3.174	15.83	A	0.9595
3148	3.177	25.52	A	0.9595
3133	3.192	85.6	A	0.9595
3133	3.192	56.82	A	0.9595
3126	3.199	33.5	A	0.9595
3125	3.2	7.589	A	0.9595
3124	3.202	191.2	A	0.9595
3123	3.203	40.81	A	0.9595
3122	3.203	34.57	A	0.9595
3113	3.212	7.097	A	0.9595
3112	3.213	3.982	A	0.9595
3109	3.216	3.471	A	0.9595
3106	3.22	2.195	A	0.9595
3105	3.22	9.327	A	0.9595
3104	3.222	6.694	A	0.9595
3103	3.223	13.14	A	0.9595
3101	3.225	26.35	A	0.9595
3100	3.226	3.841	A	0.9595
3098	3.228	3.584	A	0.9595
3097	3.229	8.366	A	0.9595
3088	3.239	37.27	A	0.9595
3084	3.243	67.02	A	0.9595
3081	3.245	27.29	A	0.9595
3081	3.246	5.563	A	0.9595
3077	3.25	23.55	A	0.9595
3074	3.253	0.3344	A	0.9595
3074	3.253	15.57	A	0.9595
3070	3.257	0.3945	A	0.9595
1587	6.3	1.732	A	0.9523
1586	6.306	8.826	A	0.9523
1582	6.32	1.682	A	0.9523
1579	6.333	107.5	A	0.9523
1573	6.359	685	A	0.9523
1568	6.377	18.3	A	0.9523
1567	6.383	59.52	A	0.9523
1561	6.404	81.11	A	0.9523
1558	6.418	2199	A	0.9523
1555	6.43	94.25	A	0.9523
1551	6.446	1363	A	0.9523
1547	6.464	428.6	A	0.9523
1540	6.493	597.9	A	0.9523
1538	6.502	205.8	A	0.9523
1531	6.53	16.05	A	0.9523
1524	6.56	37.77	A	0.9523
1520	6.577	0.7544	A	0.9523
1514	6.603	1.815	A	0.9523
1513	6.611	133.1	A	0.9523
1489	6.715	581	A	0.9523
1485	6.733	40.16	A	0.9523
1483	6.741	10.62	A	0.9523
1480	6.758	41	A	0.9523
1474	6.785	3.692	A	0.9523
1468	6.81	7.562	A	0.9523
1465	6.828	38.96	A	0.9523
1462	6.84	12.25	A	0.9523
1459	6.854	9.039	A	0.9523
1448	6.904	162.5	A	0.9523
1448	6.908	13.8	A	0.9523
1435	6.971	13.17	A	0.9523
1426	7.013	2.682	A	0.9523
1421	7.039	36.35	A	0.9523
1420	7.041	0.7966	A	0.9523
1398	7.152	0.5126	A	0.9523
1393	7.178	9.423	A	0.9523
1388	7.206	23.23	A	0.9523
1382	7.238	16.13	A	0.9523
1368	7.307	27.28	A	0.9523
1357	7.371	24.32	A	0.9523
1353	7.392	66.04	A	0.9523
1345	7.434	26.41	A	0.9523
1343	7.444	18.73	A	0.9523
1339	7.468	43.7	A	0.9523
1337	7.48	18.29	A	0.9523
1335	7.488	14.33	A	0.9523
1323	7.561	124.3	A	0.9523
1321	7.568	17.89	A	0.9523
1320	7.578	183.6	A	0.9523
1314	7.61	273.6	A	0.9523
1311	7.627	49.52	A	0.9523
1307	7.648	36.87	A	0.9523
1299	7.698	27.29	A	0.9523
1298	7.707	5.964	A	0.9523
1294	7.725	306.5	A	0.9523
1288	7.762	74.12	A	0.9523
1286	7.778	42.17	A	0.9523
1282	7.799	45.39	A	0.9523
1270	7.876	160.8	A	0.9523
1268	7.888	8.14	A	0.9523
1264	7.911	138.4	A	0.9523
1254	7.975	28.84	A	0.9523
1253	7.981	91.38	A	0.9523
1250	7.998	88.54	A	0.9523
1248	8.011	11.16	A	0.9523
1245	8.03	797.8	A	0.9523
1242	8.052	1193	A	0.9523
1234	8.106	144.1	A	0.9523
1229	8.134	2380	A	0.9523
1224	8.167	7.987	A	0.9523
1208	8.277	4.281	A	0.9523
1205	8.298	3.639	A	0.9523
1202	8.322	162.3	A	0.9523
1194	8.377	49.96	A	0.9523
1185	8.438	28.47	A	0.9523
1183	8.45	68.03	A	0.9523
1176	8.5	1.544	A	0.9523
1154	8.668	11.5	A	0.9523
1149	8.702	2.481	A	0.9523
1128	8.865	117.9	A	0.9523
1117	8.949	5.728	A	0.9523
1115	8.972	4.013	A	0.9523
1107	9.034	97.36	A	0.9523
1102	9.072	32.45	A	0.9523
1099	9.1	307.2	A	0.9523
1086	9.211	1.099	A	0.9523
1081	9.248	59.94	A	0.9523
1075	9.302	5.799	A	0.9523
1060	9.432	76.3	A	0.9563
1059	9.445	22.38	A	0.9523
1055	9.481	2.183	A	0.9563
1045	9.568	13.11	A	0.9563
1038	9.631	2.147	A	0.9563
1014	9.862	19.34	A	0.9563
1009	9.912	7.508	A	0.9563
998.6	10.01	0.0413	A	0.9563
995	10.05	20.27	A	0.9563
993.7	10.06	0.1083	A	0.9563
991.8	10.08	3.774	A	0.9563
991.5	10.09	0.6545	A	0.9563
986	10.14	0.0004	A	0.9563
984.1	10.16	0.1353	A	0.9563
977.5	10.23	0.1467	A	0.9563
976.8	10.24	0.277	A	0.9563
966.5	10.35	0.1739	A	0.9563
959	10.43	0.0057	A	0.9563
953.5	10.49	0.1133	A	0.9563
952.5	10.5	3.898	A	0.9563
944.5	10.59	0.1211	A	0.9563
944.1	10.59	0.4706	A	0.9563
902.5	11.08	0.4301	A	0.9563
901	11.1	0.0635	A	0.9563
896.1	11.16	0.1214	A	0.9563
895.3	11.17	27.4	A	0.9563
893.5	11.19	0.2492	A	0.9563
881.2	11.35	1.471	A	0.9563
865.5	11.55	0.0466	A	0.9563
862.4	11.6	0.1237	A	0.9563
859.7	11.63	0.1845	A	0.9563
856.3	11.68	6.86	A	0.9563
852.5	11.73	30.83	A	0.9563
824.7	12.13	3.822	A	0.9563
820.6	12.19	0.4666	A	0.9563
819.5	12.2	0.8594	A	0.9563
816	12.26	0.2545	A	0.9563
815.2	12.27	5.069	A	0.9563
812.7	12.3	14.7	A	0.9563
808.2	12.37	0.8254	A	0.9563
796.6	12.55	37.66	A	0.9563
796.3	12.56	95.46	A	0.9563
784	12.75	6.572	A	0.9563
778.8	12.84	21.02	A	0.9563
775.6	12.89	28.36	A	0.9563
774.9	12.9	55.79	A	0.9563
766.2	13.05	53.34	A	0.9563
762.2	13.12	11.38	A	0.9563
756.5	13.22	14.59	A	0.9563
755.6	13.24	103.7	A	0.9563
753.6	13.27	73.08	A	0.9563
749.5	13.34	0.0691	A	0.9563
741.5	13.49	0.0057	A	0.9563
733.3	13.64	49.67	A	0.9563
731	13.68	2.561	A	0.9563
719.9	13.89	0.8007	A	0.9563
708.4	14.12	1.826	A	0.9563
700.7	14.27	0.6436	A	0.9563
700.7	14.27	0.7526	A	0.9563
692.9	14.43	1.7	A	0.9563
691.3	14.47	6.378	A	0.9563
690.8	14.48	8.532	A	0.9563
685.5	14.59	6.564	A	0.9563
668.2	14.96	112.9	A	0.9563
658	15.2	8.723	A	0.9563
649.8	15.39	8.744	A	0.9563
646.7	15.46	0.0153	A	0.9563
638.3	15.67	0.6929	A	0.9563
636.9	15.7	7.483	A	0.9563
631.6	15.83	74.54	A	0.9563
626.5	15.96	1.653	A	0.9563
620.6	16.11	2.942	A	0.9563
615.5	16.25	0.0698	A	0.9563
614.8	16.27	0.1526	A	0.9563
604.1	16.55	15.98	A	0.9563
602.8	16.59	0.5778	A	0.9563
588.3	17	0.0563	A	0.9563
583.6	17.13	4.525	A	0.9563
575	17.39	1.522	A	0.9563
570.2	17.54	0.6822	A	0.9563
563.8	17.74	1.771	A	0.9563
558.6	17.9	0.1139	A	0.9563
541.4	18.47	0.0475	A	0.9563
533.6	18.74	0.447	A	0.9563
531.8	18.8	0.6401	A	0.9563
523.3	19.11	0.4503	A	0.9563
519.5	19.25	3.664	A	0.9563
501.5	19.94	0.7629	A	0.9563
491.4	20.35	3.427	A	0.9563
489	20.45	0.4524	A	0.9563
486.3	20.56	0.7762	A	0.9563
480.7	20.8	0.4977	A	0.9563
479.3	20.87	0.0505	A	0.9563
467.7	21.38	0.1961	A	0.9563
454.1	22.02	0.0157	A	0.9563
448.9	22.28	1.453	A	0.9563
442	22.63	1.318	A	0.9563
441	22.67	1.632	A	0.9563
426.1	23.47	13.72	A	0.9563
423.6	23.61	0.291	A	0.9563
414.5	24.13	11.03	A	0.9563
408.7	24.47	0.8174	A	0.9563
404.9	24.7	1.142	A	0.9563
399.2	25.05	3.017	A	0.9563
387.3	25.82	0.0809	A	0.9563
381.3	26.23	0.0672	A	0.9563
358.6	27.89	2.049	A	0.9563
346.7	28.85	1.906	A	0.9563
343.6	29.1	0.056	A	0.9563
329.9	30.32	0.0016	A	0.9563
320	31.25	0.0013	A	0.9563
310.5	32.2	1.125	A	0.9563
310.4	32.22	15.09	A	0.9563
292.2	34.22	10.1	A	0.9563
290.4	34.43	0.5952	A	0.9563
282.8	35.35	0.3295	A	0.9563
269	37.18	0.0569	A	0.9563
262.7	38.07	6.075	A	0.9563
253.4	39.47	0.0065	A	0.9563
236.1	42.36	22.44	A	0.9563
208	48.07	1.51	A	0.9563
202.8	49.31	1.838	A	0.9563
182.1	54.93	0.2014	A	0.9563
167.6	59.66	0.0522	A	0.9563
138.1	72.43	0.2618	A	0.9563
133.3	75.04	0.3553	A	0.9563
126.5	79.05	0.0474	A	0.9563
122.9	81.36	2.336	A	0.9563
121.6	82.26	0.527	A	0.9563
115	86.94	1.369	A	0.9563
112.2	89.11	0.6612	A	0.9563
103.9	96.27	2.103	A	0.9563
72.73	137.5	0.284	A	0.9563
67.82	147.5	0.0306	A	0.9563
65.61	152.4	0.6646	A	0.9563
46.87	213.3	0.0219	A	0.9563
39.61	252.4	0.0487	A	0.9563
34.1	293.3	0.0712	A	0.9563
19.09	523.8	0.0475	A	0.9563
12.16	822.4	0.0049	A	0.9563
9.598	1042	0.0033	A	0.9563
2.082	4804	0.008	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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