NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3138	3.187	5.719	A	0.9595
3128	3.197	28.05	A	0.9595
3118	3.207	12.5	A	0.9595
3107	3.219	138	A	0.9595
3102	3.223	126.1	A	0.9595
3102	3.224	164	A	0.9595
3101	3.225	33.55	A	0.9595
3099	3.227	31.85	A	0.9595
3098	3.228	25.47	A	0.9595
3096	3.23	14.09	A	0.9595
3094	3.232	16.33	A	0.9595
3086	3.241	0.98	A	0.9595
3085	3.241	2.782	A	0.9595
3083	3.243	31.18	A	0.9595
3082	3.244	0.1592	A	0.9595
3079	3.248	6.451	A	0.9595
3077	3.249	10.45	A	0.9595
3067	3.26	43.13	A	0.9595
3067	3.26	3.607	A	0.9595
3067	3.261	3.763	A	0.9595
3064	3.264	61.19	A	0.9595
3057	3.271	89.41	A	0.9595
3049	3.279	8.414	A	0.9595
3047	3.282	1.074	A	0.9595
3046	3.282	48.71	A	0.9595
3039	3.29	22.54	A	0.9595
3038	3.292	129.2	A	0.9595
3037	3.293	97.87	A	0.9595
1589	6.295	2.427	A	0.9523
1582	6.32	45.14	A	0.9523
1579	6.333	19.4	A	0.9523
1579	6.335	90.78	A	0.9523
1573	6.357	264.6	A	0.9523
1567	6.381	5.137	A	0.9523
1565	6.392	463.8	A	0.9523
1553	6.441	592.4	A	0.9523
1551	6.449	135.7	A	0.9523
1548	6.458	280.5	A	0.9523
1543	6.482	84.59	A	0.9523
1542	6.486	215.4	A	0.9523
1539	6.496	376	A	0.9523
1528	6.544	50.05	A	0.9523
1519	6.582	184.1	A	0.9523
1517	6.59	18	A	0.9523
1508	6.63	34.96	A	0.9523
1505	6.646	83.04	A	0.9523
1499	6.672	54.32	A	0.9523
1484	6.741	43.11	A	0.9523
1482	6.749	4.403	A	0.9523
1478	6.767	169.4	A	0.9523
1471	6.798	88.84	A	0.9523
1461	6.845	77.9	A	0.9523
1457	6.861	820.4	A	0.9523
1455	6.872	46.81	A	0.9523
1451	6.89	115.2	A	0.9523
1446	6.917	38.33	A	0.9523
1438	6.955	7.981	A	0.9523
1433	6.976	22.71	A	0.9523
1428	7.003	71.27	A	0.9523
1422	7.032	109.6	A	0.9523
1417	7.056	1008	A	0.9523
1407	7.106	78.99	A	0.9523
1389	7.197	14.18	A	0.9523
1384	7.224	8.737	A	0.9523
1379	7.251	25.06	A	0.9523
1372	7.289	11.06	A	0.9523
1360	7.355	371.9	A	0.9523
1349	7.413	5.533	A	0.9523
1345	7.436	10.08	A	0.9523
1339	7.466	0.1098	A	0.9523
1333	7.502	34.13	A	0.9523
1328	7.532	282	A	0.9523
1321	7.568	130.8	A	0.9523
1317	7.593	43.81	A	0.9523
1316	7.6	16.51	A	0.9523
1311	7.628	326.4	A	0.9523
1309	7.641	129.1	A	0.9523
1305	7.663	95.47	A	0.9523
1303	7.674	39.84	A	0.9523
1301	7.687	9.668	A	0.9523
1298	7.702	275.8	A	0.9523
1292	7.743	101.3	A	0.9523
1287	7.767	165.4	A	0.9523
1285	7.784	60.57	A	0.9523
1281	7.805	163.9	A	0.9523
1277	7.828	174.7	A	0.9523
1269	7.877	41.86	A	0.9523
1257	7.958	82.15	A	0.9523
1248	8.011	208.3	A	0.9523
1244	8.037	371.5	A	0.9523
1239	8.069	45.26	A	0.9523
1233	8.107	265.8	A	0.9523
1232	8.116	630.9	A	0.9523
1228	8.144	21.96	A	0.9523
1221	8.191	1069	A	0.9523
1219	8.205	488.9	A	0.9523
1211	8.256	49.04	A	0.9523
1209	8.273	86.15	A	0.9523
1193	8.384	44.4	A	0.9523
1185	8.436	357.6	A	0.9523
1180	8.473	91.37	A	0.9523
1175	8.51	185.5	A	0.9523
1174	8.518	11.97	A	0.9523
1168	8.558	574.4	A	0.9523
1160	8.619	986.3	A	0.9523
1140	8.775	892.3	A	0.9523
1127	8.872	13.32	A	0.9523
1124	8.897	149.4	A	0.9523
1121	8.917	34.84	A	0.9523
1105	9.053	58.84	A	0.9523
1101	9.081	75.55	A	0.9523
1099	9.099	25.72	A	0.9523
1093	9.145	24.21	A	0.9523
1087	9.199	93.15	A	0.9523
1076	9.294	49.8	A	0.9523
1060	9.433	22.92	A	0.9563
1055	9.478	39.57	A	0.9563
1053	9.497	24.17	A	0.9563
1049	9.534	103.1	A	0.9563
1043	9.585	16.78	A	0.9563
1031	9.701	45.44	A	0.9563
1018	9.825	8.14	A	0.9563
1006	9.939	0.0579	A	0.9563
996.3	10.04	166.3	A	0.9563
988.7	10.11	13.41	A	0.9563
987.3	10.13	2.368	A	0.9563
972.3	10.28	0.0381	A	0.9563
966.7	10.34	0.0197	A	0.9563
958.4	10.43	0.0058	A	0.9563
944.3	10.59	0.1357	A	0.9563
941.7	10.62	1.23	A	0.9563
934.5	10.7	1.206	A	0.9563
933	10.72	2.214	A	0.9563
929.9	10.75	87.23	A	0.9563
924.6	10.82	0.1399	A	0.9563
921.4	10.85	0.0333	A	0.9563
913.7	10.94	0.588	A	0.9563
909.8	10.99	0.6703	A	0.9563
893.2	11.2	16.77	A	0.9563
889.2	11.25	40.8	A	0.9563
876	11.42	1.282	A	0.9563
863.2	11.58	51.52	A	0.9563
857.2	11.67	5.347	A	0.9563
855.1	11.69	12.77	A	0.9563
849.4	11.77	2.988	A	0.9563
845.5	11.83	5.518	A	0.9563
842.1	11.87	7.924	A	0.9563
834.2	11.99	0.89	A	0.9563
832.9	12.01	15.16	A	0.9563
831.1	12.03	12.39	A	0.9563
829.1	12.06	11.33	A	0.9563
811.2	12.33	5.074	A	0.9563
806.6	12.4	0.1638	A	0.9563
804.7	12.43	42.21	A	0.9563
790.3	12.65	3.863	A	0.9563
789.8	12.66	11.82	A	0.9563
786	12.72	2.938	A	0.9563
778.2	12.85	8.222	A	0.9563
770.4	12.98	32.23	A	0.9563
769.7	12.99	44.82	A	0.9563
766.6	13.05	2.201	A	0.9563
764.3	13.08	28.59	A	0.9563
755.2	13.24	0.2759	A	0.9563
750.3	13.33	90.47	A	0.9563
748.7	13.36	10.98	A	0.9563
743.2	13.46	0.9672	A	0.9563
739.1	13.53	87.13	A	0.9563
732.7	13.65	1.125	A	0.9563
727.6	13.74	12.4	A	0.9563
725	13.79	6.951	A	0.9563
724.3	13.81	4.012	A	0.9563
719.5	13.9	4.815	A	0.9563
713.5	14.02	19.92	A	0.9563
712.8	14.03	4.545	A	0.9563
708.2	14.12	0.6981	A	0.9563
701.2	14.26	0.6485	A	0.9563
698.5	14.32	2.157	A	0.9563
692.1	14.45	3.558	A	0.9563
670	14.92	0.709	A	0.9563
663.4	15.07	16.17	A	0.9563
656.3	15.24	1.064	A	0.9563
651.6	15.35	0.6796	A	0.9563
648.5	15.42	6.627	A	0.9563
637.9	15.68	0.2058	A	0.9563
633.2	15.79	0.3822	A	0.9563
631.8	15.83	6.071	A	0.9563
625.1	16	2.549	A	0.9563
622.6	16.06	1.948	A	0.9563
615.4	16.25	4.74	A	0.9563
614.8	16.27	2.618	A	0.9563
606.4	16.49	5.159	A	0.9563
593.3	16.86	0.1151	A	0.9563
591.4	16.91	0.8793	A	0.9563
572.8	17.46	0.693	A	0.9563
568.2	17.6	1.063	A	0.9563
563.1	17.76	1.968	A	0.9563
557.7	17.93	2.272	A	0.9563
556.2	17.98	0.172	A	0.9563
546.1	18.31	1.382	A	0.9563
544.5	18.37	1.022	A	0.9563
537.6	18.6	0.9322	A	0.9563
531.1	18.83	2.374	A	0.9563
529.2	18.9	6.513	A	0.9563
508.5	19.67	2.1	A	0.9563
504.1	19.84	0.3414	A	0.9563
491.1	20.36	13.75	A	0.9563
487.9	20.5	0.507	A	0.9563
481.5	20.77	2.672	A	0.9563
479.5	20.86	0.6933	A	0.9563
464.2	21.54	10.14	A	0.9563
460	21.74	7.68	A	0.9563
448.6	22.29	0.7101	A	0.9563
439.1	22.78	5.707	A	0.9563
437.6	22.85	17.92	A	0.9563
430.1	23.25	1.986	A	0.9563
423.9	23.59	57.07	A	0.9563
414	24.15	3.499	A	0.9563
408.2	24.5	1.183	A	0.9563
403.1	24.81	5.394	A	0.9563
396.7	25.21	5.288	A	0.9563
388	25.77	0.5874	A	0.9563
375.6	26.63	1.008	A	0.9563
368.1	27.16	21.97	A	0.9563
359.3	27.83	7.605	A	0.9563
331	30.21	0.0318	A	0.9563
317	31.54	0.4113	A	0.9563
314.1	31.84	0.4647	A	0.9563
298.2	33.53	5.763	A	0.9563
296.9	33.68	24.6	A	0.9563
293.5	34.07	0.0671	A	0.9563
282.7	35.37	0.7165	A	0.9563
274	36.5	0.2084	A	0.9563
273.7	36.54	6.519	A	0.9563
254.3	39.32	2.74	A	0.9563
241.2	41.45	0.5778	A	0.9563
214.8	46.55	5.455	A	0.9563
211	47.39	1.287	A	0.9563
192.9	51.83	15.02	A	0.9563
188.5	53.06	0.3189	A	0.9563
163.5	61.17	0.2054	A	0.9563
154.1	64.87	0.0521	A	0.9563
131.7	75.95	0.1601	A	0.9563
127.2	78.64	0.7923	A	0.9563
122.1	81.93	0.4538	A	0.9563
121.3	82.42	0.5961	A	0.9563
115.3	86.74	0.2575	A	0.9563
109.1	91.69	0.123	A	0.9563
90.22	110.8	0.0208	A	0.9563
72.59	137.8	0.0327	A	0.9563
72.16	138.6	0.1832	A	0.9563
58.36	171.4	0.4239	A	0.9563
47.53	210.4	0.1485	A	0.9563
39.73	251.7	0.0026	A	0.9563
32.67	306.1	0.0086	A	0.9563
21.68	461.2	0.027	A	0.9563
16.62	601.7	0.0051	A	0.9563
8.895	1124	0.0061	A	0.9563
6.149	1626	0.0036	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