NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.171	11.19	A	0.9595
3133	3.192	12.52	A	0.9595
3119	3.207	73.23	A	0.9595
3117	3.208	81.82	A	0.9595
3116	3.209	50.63	A	0.9595
3114	3.212	44.73	A	0.9595
3113	3.212	29.51	A	0.9595
3111	3.215	1.118	A	0.9595
3108	3.217	0.9239	A	0.9595
3100	3.226	8.606	A	0.9595
3099	3.227	4.709	A	0.9595
3098	3.228	9.525	A	0.9595
3096	3.23	7.817	A	0.9595
3095	3.231	2.29	A	0.9595
3092	3.234	1.773	A	0.9595
3092	3.235	3.707	A	0.9595
3085	3.241	2.773	A	0.9595
3084	3.242	2.582	A	0.9595
3075	3.252	38.65	A	0.9595
3074	3.253	51.85	A	0.9595
3065	3.263	45.32	A	0.9595
3064	3.264	32.08	A	0.9595
3063	3.264	16.96	A	0.9595
3063	3.265	6.204	A	0.9595
3059	3.269	0.7494	A	0.9595
3059	3.269	1.118	A	0.9595
1589	6.294	1.869	A	0.9523
1589	6.295	0.9193	A	0.9523
1581	6.324	1.663	A	0.9523
1580	6.329	10.67	A	0.9523
1579	6.332	19.71	A	0.9523
1578	6.338	14.95	A	0.9523
1577	6.343	11.55	A	0.9523
1575	6.35	28.96	A	0.9523
1573	6.357	2.983	A	0.9523
1569	6.372	0.8615	A	0.9523
1567	6.382	1.556	A	0.9523
1563	6.399	0.166	A	0.9523
1561	6.405	0.8586	A	0.9523
1560	6.411	0.9026	A	0.9523
1556	6.427	0.3721	A	0.9523
1539	6.496	0.1131	A	0.9523
1531	6.532	0.894	A	0.9523
1521	6.573	4.251	A	0.9523
1520	6.581	2.015	A	0.9523
1502	6.66	3.141	A	0.9523
1490	6.711	2.096	A	0.9523
1482	6.746	0.341	A	0.9523
1479	6.762	4.799	A	0.9523
1477	6.773	3.292	A	0.9523
1470	6.801	19.47	A	0.9523
1466	6.82	5.306	A	0.9523
1461	6.844	3.047	A	0.9523
1453	6.882	6.37	A	0.9523
1448	6.904	7.393	A	0.9523
1447	6.911	40.95	A	0.9523
1428	7.003	10.71	A	0.9523
1424	7.025	5.427	A	0.9523
1417	7.058	56.86	A	0.9523
1404	7.123	6.238	A	0.9523
1395	7.167	8.732	A	0.9523
1389	7.201	12.02	A	0.9523
1379	7.254	0.4052	A	0.9523
1377	7.264	3.715	A	0.9523
1360	7.354	1.82	A	0.9523
1356	7.372	21.68	A	0.9523
1351	7.402	8.156	A	0.9523
1349	7.415	4.168	A	0.9523
1346	7.431	2.399	A	0.9523
1335	7.491	2.077	A	0.9523
1329	7.526	5.093	A	0.9523
1327	7.537	7.428	A	0.9523
1323	7.559	9.453	A	0.9523
1322	7.564	3.309	A	0.9523
1317	7.595	3.464	A	0.9523
1312	7.62	1.306	A	0.9523
1312	7.621	7.837	A	0.9523
1310	7.634	0.4381	A	0.9523
1304	7.671	3.839	A	0.9523
1300	7.694	3.192	A	0.9523
1298	7.707	1.485	A	0.9523
1292	7.74	2.623	A	0.9523
1284	7.791	4.417	A	0.9523
1273	7.854	3.772	A	0.9523
1271	7.868	1.448	A	0.9523
1270	7.876	1.996	A	0.9523
1266	7.9	4.448	A	0.9523
1259	7.942	1.636	A	0.9523
1250	7.998	2.287	A	0.9523
1245	8.03	2.422	A	0.9523
1239	8.068	1.014	A	0.9523
1232	8.118	0.4387	A	0.9523
1231	8.125	3.058	A	0.9523
1225	8.163	1.148	A	0.9523
1221	8.192	0.3849	A	0.9523
1216	8.223	0.275	A	0.9523
1200	8.33	0.3719	A	0.9523
1195	8.368	0.1846	A	0.9523
1185	8.437	2.248	A	0.9523
1184	8.449	1.665	A	0.9523
1178	8.492	0.6002	A	0.9523
1173	8.529	0.888	A	0.9523
1152	8.677	0.3319	A	0.9523
1144	8.743	0.3388	A	0.9523
1135	8.807	0.1516	A	0.9523
1124	8.896	1.507	A	0.9523
1115	8.972	7.028	A	0.9523
1113	8.988	0.0095	A	0.9523
1108	9.024	1.637	A	0.9523
1105	9.051	2.635	A	0.9523
1091	9.165	1.477	A	0.9523
1085	9.218	1.018	A	0.9523
1083	9.237	0.0987	A	0.9523
1068	9.361	0.9597	A	0.9523
1062	9.416	0.598	A	0.9563
1056	9.466	3.123	A	0.9563
1046	9.565	3.763	A	0.9563
1035	9.66	3	A	0.9563
1024	9.77	0.0011	A	0.9563
1010	9.905	0.1337	A	0.9563
999.2	10.01	0.3945	A	0.9563
997.2	10.03	0.6008	A	0.9563
982.4	10.18	0.0146	A	0.9563
981.5	10.19	0.0171	A	0.9563
971.9	10.29	0.3466	A	0.9563
969.8	10.31	0.5011	A	0.9563
966.9	10.34	0.603	A	0.9563
965.1	10.36	0.0077	A	0.9563
952.1	10.5	0.8211	A	0.9563
945.8	10.57	0.2349	A	0.9563
941.4	10.62	0.0651	A	0.9563
935.3	10.69	1.094	A	0.9563
931.7	10.73	0.3005	A	0.9563
904.1	11.06	0.5794	A	0.9563
891.3	11.22	0.5127	A	0.9563
890.8	11.23	1.081	A	0.9563
886.4	11.28	1.643	A	0.9563
883.6	11.32	0.0178	A	0.9563
880.1	11.36	0.0509	A	0.9563
867.8	11.52	0.6272	A	0.9563
862.2	11.6	17.84	A	0.9563
858.7	11.65	2.466	A	0.9563
857.5	11.66	2.718	A	0.9563
856.3	11.68	1.973	A	0.9563
847.2	11.8	0.3455	A	0.9563
842.2	11.87	4.304	A	0.9563
823.7	12.14	2.129	A	0.9563
822.8	12.15	7.445	A	0.9563
820.4	12.19	0.1796	A	0.9563
815.4	12.26	0.0103	A	0.9563
809.3	12.36	0.922	A	0.9563
801.1	12.48	14.19	A	0.9563
800.1	12.5	5.12	A	0.9563
789.3	12.67	112.7	A	0.9563
783.3	12.77	0.3227	A	0.9563
773.1	12.93	21.19	A	0.9563
769.7	12.99	7.952	A	0.9563
763.5	13.1	18.13	A	0.9563
761.3	13.14	2.225	A	0.9563
753.6	13.27	76.67	A	0.9563
751.8	13.3	24.23	A	0.9563
749.8	13.34	10.2	A	0.9563
749.3	13.35	31.24	A	0.9563
743.9	13.44	21.43	A	0.9563
741.4	13.49	2.577	A	0.9563
737.5	13.56	1.81	A	0.9563
732.9	13.64	1.445	A	0.9563
731.1	13.68	0.4106	A	0.9563
722.1	13.85	0.1894	A	0.9563
708.5	14.11	6.274	A	0.9563
705	14.19	0.5913	A	0.9563
703.3	14.22	0.1098	A	0.9563
694.7	14.39	0.0123	A	0.9563
690	14.49	0.3967	A	0.9563
667.1	14.99	0.1455	A	0.9563
664.8	15.04	0.7475	A	0.9563
662.2	15.1	2.123	A	0.9563
638	15.67	5.471	A	0.9563
636.2	15.72	0.6131	A	0.9563
634.2	15.77	0.9642	A	0.9563
632.7	15.81	0.2358	A	0.9563
628.5	15.91	1.541	A	0.9563
625.9	15.98	1.836	A	0.9563
621.1	16.1	2.541	A	0.9563
613	16.31	3.648	A	0.9563
609.8	16.4	1.514	A	0.9563
607	16.48	0.134	A	0.9563
592.5	16.88	0.8488	A	0.9563
583.3	17.14	0.1794	A	0.9563
574.8	17.4	0.6258	A	0.9563
570.1	17.54	0.2839	A	0.9563
566.5	17.65	1.321	A	0.9563
559.8	17.86	15.24	A	0.9563
548	18.25	5.036	A	0.9563
545.8	18.32	1.102	A	0.9563
537.2	18.61	0.2236	A	0.9563
535.2	18.69	1.663	A	0.9563
533	18.76	0.7588	A	0.9563
524.1	19.08	0.2506	A	0.9563
517.5	19.32	0.2155	A	0.9563
511.2	19.56	0.1464	A	0.9563
494.9	20.21	1.279	A	0.9563
493.4	20.27	0.9323	A	0.9563
488.3	20.48	2.122	A	0.9563
476.1	21.01	0.0375	A	0.9563
471	21.23	1.49	A	0.9563
470.9	21.24	2.561	A	0.9563
457.3	21.87	0.0184	A	0.9563
438.9	22.79	0.4965	A	0.9563
436.7	22.9	1.955	A	0.9563
434.9	22.99	0.7917	A	0.9563
423.4	23.62	0.147	A	0.9563
418.6	23.89	0.1839	A	0.9563
403.9	24.76	0.0218	A	0.9563
401.3	24.92	0.0359	A	0.9563
371.8	26.89	0.0641	A	0.9563
364.7	27.42	0.1721	A	0.9563
352.5	28.37	0.3953	A	0.9563
345	28.98	0.0176	A	0.9563
330.6	30.25	0.3957	A	0.9563
324.2	30.84	0.213	A	0.9563
317.6	31.49	0.1159	A	0.9563
313.7	31.87	0.2567	A	0.9563
312	32.06	0.7732	A	0.9563
296.9	33.68	0.0058	A	0.9563
289.9	34.5	0.1566	A	0.9563
288.3	34.69	0.2127	A	0.9563
279.6	35.77	0.0299	A	0.9563
264.7	37.79	0.0438	A	0.9563
250.1	39.99	0.163	A	0.9563
237.9	42.03	0.0662	A	0.9563
223.5	44.74	0.0594	A	0.9563
205.6	48.64	0.0136	A	0.9563
182.4	54.84	0.0751	A	0.9563
176.7	56.61	0.0509	A	0.9563
156.8	63.78	1.107	A	0.9563
147.1	67.97	0.265	A	0.9563
141.2	70.84	1.786	A	0.9563
125.3	79.8	0.0248	A	0.9563
121.4	82.39	0.9316	A	0.9563
118.8	84.19	0.0008	A	0.9563
111.4	89.78	0.4028	A	0.9563
91.24	109.6	0.0543	A	0.9563
73.64	135.8	0.1807	A	0.9563
70.57	141.7	0.1023	A	0.9563
65.25	153.2	0.1017	A	0.9563
44.56	224.4	0.2932	A	0.9563
37.83	264.3	0.326	A	0.9563
31.86	313.9	0.0078	A	0.9563
13.89	720	0.0005	A	0.9563
8.789	1138	0.0068	A	0.9563
5.762	1735	0.0001	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