NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3120	3.205	0.7907	A₁	0.9595
3119	3.206	161.5	A₁	0.9595
3116	3.209	47	B₂	0.9595
3116	3.209	6.282	B₂	0.9595
3114	3.212	3.025	A₁	0.9595
3112	3.213	61.36	B₂	0.9595
3111	3.214	18.09	A₁	0.9595
3108	3.218	0.5875	A₁	0.9595
3105	3.22	1.257	B₂	0.9595
3099	3.227	2.415	B₂	0.9595
3098	3.228	5.639	A₁	0.9595
3094	3.232	4.214	B₂	0.9595
3094	3.233	0.1732	A₁	0.9595
3091	3.236	0.0776	B₂	0.9595
3089	3.237	1.134	A₁	0.9595
3086	3.241	3.392	A₁	0.9595
3082	3.244	12.66	B₂	0.9595
3081	3.246	7.58	B₂	0.9595
3074	3.253	12.49	A₁	0.9595
3074	3.253	108.1	B₂	0.9595
3064	3.264	35.34	A₁	0.9595
3064	3.264	22.12	B₂	0.9595
3059	3.269	2.167	A₁	0.9595
3059	3.269	0.0083	B₂	0.9595
1589	6.294	0.285	B₂	0.9523
1589	6.295	0.6425	A₁	0.9523
1585	6.309	0.002	A₁	0.9523
1584	6.315	1.018	B₂	0.9523
1579	6.331	0.0025	B₂	0.9523
1577	6.341	19.49	A₁	0.9523
1576	6.345	7.376	B₂	0.9523
1574	6.353	0.0117	A₁	0.9523
1568	6.379	11.98	B₂	0.9523
1566	6.384	0.0724	A₁	0.9523
1559	6.413	2.668	B₂	0.9523
1559	6.414	0.2432	A₁	0.9523
1549	6.454	7.065	B₂	0.9523
1539	6.496	0.0132	A₁	0.9523
1536	6.511	0.0348	B₂	0.9523
1532	6.525	0.5381	A₁	0.9523
1523	6.568	5.378	B₂	0.9523
1517	6.593	3.026	A₁	0.9523
1487	6.726	0.0043	A₁	0.9523
1483	6.742	1.518	B₂	0.9523
1478	6.764	19.01	A₁	0.9523
1473	6.79	4.351	B₂	0.9523
1471	6.8	3.54	B₂	0.9523
1466	6.823	6.65	B₂	0.9523
1459	6.855	0.1322	A₁	0.9523
1449	6.901	3.688	A₁	0.9523
1443	6.932	19.96	B₂	0.9523
1439	6.948	0.1478	A₁	0.9523
1419	7.045	122.4	B₂	0.9523
1414	7.074	54.15	B₂	0.9523
1407	7.107	6.116	A₁	0.9523
1392	7.184	0.6984	A₁	0.9523
1383	7.228	0.0076	A₁	0.9523
1375	7.271	0.0086	B₂	0.9523
1364	7.329	2.624	B₂	0.9523
1351	7.402	4.91	A₁	0.9523
1348	7.417	2.403	B₂	0.9523
1344	7.44	0.2048	A₁	0.9523
1337	7.477	0.0126	B₂	0.9523
1336	7.487	0.4108	A₁	0.9523
1333	7.499	0.4242	B₂	0.9523
1330	7.516	1.025	A₁	0.9523
1318	7.588	0.0505	B₂	0.9523
1317	7.593	0.6225	A₁	0.9523
1313	7.616	0.1076	B₂	0.9523
1309	7.642	1.57	A₁	0.9523
1304	7.666	9.52	A₁	0.9523
1298	7.705	0.0031	B₂	0.9523
1296	7.716	0.0199	B₂	0.9523
1294	7.731	1.409	A₁	0.9523
1288	7.766	5.448	A₁	0.9523
1272	7.863	1.923	B₂	0.9523
1272	7.865	21.92	A₁	0.9523
1265	7.903	0.089	B₂	0.9523
1260	7.936	2.597	A₁	0.9523
1257	7.954	0.2343	B₂	0.9523
1254	7.977	1.491	A₁	0.9523
1248	8.013	0.0323	A₁	0.9523
1244	8.04	5.328	B₂	0.9523
1241	8.057	0.2228	A₁	0.9523
1231	8.126	1.123	B₂	0.9523
1226	8.156	0.0989	A₁	0.9523
1220	8.199	0.1337	B₂	0.9523
1216	8.224	0.4464	A₁	0.9523
1205	8.301	0	B₂	0.9523
1190	8.402	0.0915	A₁	0.9523
1182	8.462	4.607	B₂	0.9523
1179	8.479	0.0426	A₁	0.9523
1168	8.561	0.3541	B₂	0.9523
1160	8.623	0.0003	A₁	0.9523
1147	8.722	0.6842	B₂	0.9523
1136	8.8	0.485	A₁	0.9523
1121	8.919	0.0054	A₁	0.9523
1111	8.997	8.389	B₂	0.9523
1108	9.024	0.542	B₂	0.9523
1104	9.061	2.281	A₁	0.9523
1089	9.18	2.997	B₂	0.9523
1068	9.366	0.2395	A₁	0.9523
1064	9.401	0.7883	B₂	0.9523
1062	9.415	0.2731	A₁	0.9563
1057	9.464	1.683	A₁	0.9563
1050	9.524	7.566	B₂	0.9563
1030	9.711	0.0026	B₂	0.9563
1025	9.756	0.3934	A₁	0.9563
1009	9.915	3.104	B₂	0.9563
997.4	10.03	0.5611	A₁	0.9563
996.1	10.04	1.542	B₂	0.9563
982.2	10.18	0	A₂	0.9563
982.1	10.18	0.0201	B₁	0.9563
968.9	10.32	0.6818	B₁	0.9563
968.4	10.33	0	A₂	0.9563
953.9	10.48	0	A₂	0.9563
949.3	10.53	0.1186	B₁	0.9563
945.8	10.57	0.282	B₁	0.9563
943.1	10.6	0.0246	A₁	0.9563
938	10.66	0	A₂	0.9563
935.2	10.69	0	A₂	0.9563
931.3	10.74	0.9237	B₁	0.9563
926	10.8	0	A₂	0.9563
897.1	11.15	0.8787	B₂	0.9563
890.7	11.23	0.2171	A₁	0.9563
884.3	11.31	0.1305	B₁	0.9563
884.1	11.31	0	A₂	0.9563
868.1	11.52	9.118	B₂	0.9563
857.3	11.66	0.0023	B₁	0.9563
857.3	11.67	0	A₂	0.9563
824.2	12.13	3.302	B₂	0.9563
822.7	12.16	0.6352	A₁	0.9563
821.7	12.17	11.07	B₁	0.9563
820.1	12.19	0	A₂	0.9563
817.5	12.23	0.1506	B₁	0.9563
817.3	12.24	0	A₂	0.9563
814.3	12.28	0	A₂	0.9563
812.3	12.31	8.611	B₁	0.9563
798	12.53	143	B₁	0.9563
796	12.56	0.0497	A₁	0.9563
784.5	12.75	0	A₂	0.9563
772.9	12.94	12.81	B₁	0.9563
771.2	12.97	2.654	B₂	0.9563
769.5	12.99	0.3575	A₁	0.9563
765.1	13.07	0	A₂	0.9563
752.7	13.29	77.33	B₁	0.9563
752.1	13.3	0	A₂	0.9563
751.7	13.3	99.46	B₁	0.9563
749	13.35	0	A₂	0.9563
745.3	13.42	0.0073	B₂	0.9563
732.7	13.65	1.149	B₁	0.9563
724.1	13.81	0	A₂	0.9563
719.8	13.89	0	A₂	0.9563
708.2	14.12	0.3205	B₁	0.9563
707.9	14.13	0.0069	A₁	0.9563
699.2	14.3	0.3248	B₂	0.9563
681.1	14.68	3.799	B₂	0.9563
674.4	14.83	0.283	A₁	0.9563
664.2	15.05	0.4718	A₁	0.9563
659	15.17	0	A₂	0.9563
658.5	15.19	0.0003	B₁	0.9563
654.1	15.29	0.845	B₂	0.9563
637	15.7	1.191	B₂	0.9563
633.8	15.78	0.1092	B₁	0.9563
633.6	15.78	1.674	A₁	0.9563
622.9	16.05	0.0702	A₁	0.9563
622.3	16.07	19.12	B₂	0.9563
620.3	16.12	0	A₂	0.9563
612.2	16.33	0	A₂	0.9563
602.6	16.59	1.209	B₂	0.9563
596.4	16.77	0.7136	B₁	0.9563
585.4	17.08	0	A₂	0.9563
573	17.45	1.01	B₁	0.9563
563.1	17.76	0.6296	A₁	0.9563
557	17.95	0	A₂	0.9563
553.8	18.06	2.72	B₁	0.9563
548.9	18.22	1.666	B₂	0.9563
539.3	18.54	9.763	B₂	0.9563
532.9	18.76	0.3182	B₁	0.9563
517.8	19.31	0.2791	A₁	0.9563
511.9	19.54	0	A₂	0.9563
498.6	20.06	0.0003	A₁	0.9563
494	20.24	0	A₂	0.9563
480.2	20.83	0.1092	B₁	0.9563
478.5	20.9	2.505	B₂	0.9563
472.7	21.15	2.476	B₁	0.9563
462.5	21.62	0	A₂	0.9563
452.8	22.08	2.899	B₂	0.9563
451.9	22.13	0.0584	A₁	0.9563
444	22.52	0	A₂	0.9563
436.7	22.9	0.0075	A₁	0.9563
435.5	22.96	3.49	B₁	0.9563
416.7	24	0.2698	A₁	0.9563
416.1	24.03	0.0195	B₂	0.9563
393.1	25.44	0.029	B₂	0.9563
377.8	26.47	0.0306	A₁	0.9563
375	26.66	0	A₂	0.9563
345.8	28.92	0	A₂	0.9563
342.9	29.17	0.209	B₁	0.9563
335.9	29.77	1.754	B₂	0.9563
322.8	30.98	0.0018	A₁	0.9563
315.4	31.71	0.3538	B₁	0.9563
304.3	32.87	0	A₂	0.9563
301.4	33.18	0.6978	B₂	0.9563
299.3	33.41	0.0118	B₁	0.9563
291.2	34.34	0.0039	B₂	0.9563
289.4	34.55	0	A₂	0.9563
276.8	36.12	0.0132	B₁	0.9563
259.9	38.48	0	A₂	0.9563
245.3	40.77	0.1912	A₁	0.9563
225.5	44.34	0.0649	B₁	0.9563
181.1	55.23	0	A₂	0.9563
169.8	58.89	0.0017	B₂	0.9563
165	60.6	0.0019	A₁	0.9563
137.1	72.92	0.1446	B₁	0.9563
124.5	80.29	0	A₂	0.9563
122.6	81.58	2.24	B₁	0.9563
117.7	84.97	3.05	B₁	0.9563
113.6	87.99	0	A₂	0.9563
85.27	117.3	0.1892	A₁	0.9563
74.55	134.1	0	A₂	0.9563
73.4	136.2	0.0657	B₁	0.9563
49.24	203.1	0.0052	B₁	0.9563
45.1	221.7	0	A₂	0.9563
30.06	332.7	0	A₂	0.9563
22.77	439.1	0.01	B₁	0.9563
13.53	738.9	0.0517	B₁	0.9563
10.41	960.3	0	A₂	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