NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3144	3.181	4.95	A	0.9595
3139	3.186	22.9	A	0.9595
3139	3.186	30.4	A	0.9595
3124	3.201	19.6	A	0.9595
3115	3.21	33.7	A	0.9595
3113	3.212	47.7	A	0.9595
3112	3.214	55.8	A	0.9595
3102	3.224	6.84	A	0.9595
3099	3.226	12.2	A	0.9595
3099	3.227	0.204	A	0.9595
3097	3.229	39.1	A	0.9595
3095	3.231	20.3	A	0.9595
3094	3.232	8.8	A	0.9595
3093	3.233	8.94	A	0.9595
3091	3.235	6.34	A	0.9595
3091	3.236	7.18	A	0.9595
3075	3.252	38.9	A	0.9595
3075	3.252	52.6	A	0.9595
3074	3.253	20.2	A	0.9595
3073	3.254	44.4	A	0.9595
3063	3.264	24.3	A	0.9595
3063	3.265	11.3	A	0.9595
3059	3.269	1.67	A	0.9595
3059	3.269	0.14	A	0.9595
3059	3.269	0.503	A	0.9595
3058	3.27	0.658	A	0.9595
1596	6.264	0.0099	A	0.9523
1590	6.288	0.0051	A	0.9523
1588	6.296	0.284	A	0.9523
1585	6.308	0.413	A	0.9523
1583	6.315	0.427	A	0.9523
1580	6.328	1.41	A	0.9523
1577	6.341	0.148	A	0.9523
1574	6.354	14.8	A	0.9523
1564	6.393	0.272	A	0.9523
1560	6.409	4.43	A	0.9523
1557	6.424	0.0658	A	0.9523
1552	6.443	0.0713	A	0.9523
1548	6.46	0.226	A	0.9523
1541	6.491	4.37	A	0.9523
1525	6.556	12.1	A	0.9523
1508	6.63	16.6	A	0.9523
1492	6.701	35.2	A	0.9523
1488	6.719	31.3	A	0.9523
1485	6.734	0.144	A	0.9523
1481	6.751	1.53	A	0.9523
1466	6.82	12.7	A	0.9523
1462	6.839	0.238	A	0.9523
1451	6.89	12.9	A	0.9523
1447	6.912	8.95	A	0.9523
1443	6.932	0.612	A	0.9523
1436	6.962	18.6	A	0.9523
1431	6.987	107	A	0.9523
1425	7.018	4.18	A	0.9523
1415	7.068	9.26	A	0.9523
1394	7.174	0.367	A	0.9523
1386	7.213	27.4	A	0.9523
1367	7.314	24.2	A	0.9523
1338	7.471	0.387	A	0.9523
1332	7.51	0.83	A	0.9523
1330	7.518	0.792	A	0.9523
1321	7.568	1.5	A	0.9523
1318	7.589	0.241	A	0.9523
1317	7.594	0.33	A	0.9523
1313	7.619	0.477	A	0.9523
1310	7.632	0.162	A	0.9523
1309	7.638	0.853	A	0.9523
1306	7.659	0.539	A	0.9523
1300	7.692	2.6	A	0.9523
1293	7.733	2.2	A	0.9523
1290	7.754	1.6	A	0.9523
1287	7.772	3.72	A	0.9523
1284	7.786	4.65	A	0.9523
1279	7.82	0.441	A	0.9523
1262	7.926	1.93	A	0.9523
1255	7.968	6.24	A	0.9523
1247	8.02	1.5	A	0.9523
1239	8.071	0.1	A	0.9523
1230	8.131	3.48	A	0.9523
1226	8.154	3.31	A	0.9523
1219	8.204	1.4	A	0.9523
1210	8.265	0.573	A	0.9523
1203	8.313	0.287	A	0.9523
1201	8.326	0.0708	A	0.9523
1190	8.406	2.41	A	0.9523
1186	8.432	1.61	A	0.9523
1182	8.458	1.14	A	0.9523
1181	8.469	2.34	A	0.9523
1178	8.488	0.0012	A	0.9523
1147	8.722	0.0437	A	0.9523
1130	8.851	0.11	A	0.9523
1117	8.953	1.31	A	0.9523
1114	8.98	1.89	A	0.9523
1103	9.068	0.424	A	0.9523
1101	9.083	0.41	A	0.9523
1092	9.162	0.614	A	0.9523
1077	9.281	0.214	A	0.9523
1060	9.431	0.279	A	0.9523
1059	9.447	3.98	A	0.9523
1058	9.456	4.84	A	0.9563
1054	9.487	2.25	A	0.9563
1050	9.521	1.21	A	0.9563
1031	9.699	2.41	A	0.9563
1011	9.891	0.117	A	0.9563
1004	9.955	0.0979	A	0.9563
1001	9.988	0.0369	A	0.9563
995.5	10.05	0.87	A	0.9563
995.4	10.05	4	A	0.9563
982.9	10.17	0.0001	A	0.9563
982.4	10.18	0.004	A	0.9563
980.3	10.2	0.001	A	0.9563
978.7	10.22	0.0001	A	0.9563
967.1	10.34	0.326	A	0.9563
966.7	10.34	0.732	A	0.9563
939.5	10.64	2.55	A	0.9563
936.3	10.68	0.248	A	0.9563
934.8	10.7	1.11	A	0.9563
930.2	10.75	0.112	A	0.9563
913	10.95	0.0237	A	0.9563
888.3	11.26	0.14	A	0.9563
885.9	11.29	1.81	A	0.9563
869.6	11.5	0.149	A	0.9563
867.7	11.52	6.54	A	0.9563
863.2	11.58	0.795	A	0.9563
860.8	11.62	0.529	A	0.9563
859.5	11.64	4.25	A	0.9563
857.8	11.66	0.573	A	0.9563
855.1	11.7	6.27	A	0.9563
847.9	11.79	27.2	A	0.9563
838	11.93	0.879	A	0.9563
820.1	12.19	0.151	A	0.9563
802.8	12.46	2.4	A	0.9563
796.6	12.55	0.06	A	0.9563
794.1	12.59	30	A	0.9563
779.2	12.83	0.395	A	0.9563
776.3	12.88	0.266	A	0.9563
772.4	12.95	0.119	A	0.9563
766.1	13.05	4.47	A	0.9563
758.2	13.19	1.93	A	0.9563
755	13.24	87.8	A	0.9563
754.1	13.26	69.7	A	0.9563
753.2	13.28	96.7	A	0.9563
746	13.4	0.236	A	0.9563
737.8	13.55	0.457	A	0.9563
726.9	13.76	0.495	A	0.9563
721.6	13.86	0.17	A	0.9563
717.4	13.94	15.6	A	0.9563
707.2	14.14	5.21	A	0.9563
701.4	14.26	0.482	A	0.9563
700	14.29	1.34	A	0.9563
695.3	14.38	5.74	A	0.9563
678.7	14.73	0.664	A	0.9563
676.9	14.77	0.677	A	0.9563
672.7	14.87	0.453	A	0.9563
658.9	15.18	1.6	A	0.9563
647.5	15.45	2.02	A	0.9563
640	15.63	0.0236	A	0.9563
635.3	15.74	11.2	A	0.9563
630.6	15.86	0.924	A	0.9563
626.2	15.97	2.31	A	0.9563
616.6	16.22	0.275	A	0.9563
609.7	16.4	0.664	A	0.9563
600.4	16.66	1.54	A	0.9563
584.3	17.11	0.211	A	0.9563
559.7	17.87	1.88	A	0.9563
557.1	17.95	1.21	A	0.9563
555.3	18.01	0.333	A	0.9563
551.3	18.14	4.11	A	0.9563
550.1	18.18	1.3	A	0.9563
533.3	18.75	0.296	A	0.9563
506.7	19.74	0.995	A	0.9563
501.4	19.94	19.5	A	0.9563
489.8	20.42	0.806	A	0.9563
488.2	20.48	0.456	A	0.9563
470	21.28	0.912	A	0.9563
453.9	22.03	0.185	A	0.9563
450.1	22.22	0.258	A	0.9563
439.9	22.73	0.0715	A	0.9563
429.4	23.29	0.479	A	0.9563
427.9	23.37	4.15	A	0.9563
424.9	23.54	0.186	A	0.9563
412.8	24.23	0.132	A	0.9563
411.1	24.33	0.337	A	0.9563
404.9	24.7	0.846	A	0.9563
403.6	24.78	1.12	A	0.9563
399.1	25.06	0.436	A	0.9563
383.6	26.07	0.295	A	0.9563
351.8	28.42	0.237	A	0.9563
348.2	28.72	0.399	A	0.9563
326.8	30.6	0.323	A	0.9563
321.6	31.1	0.008	A	0.9563
277.3	36.06	0.154	A	0.9563
275.4	36.31	0.326	A	0.9563
269.4	37.13	0.0834	A	0.9563
268.3	37.27	0.0235	A	0.9563
234.9	42.57	1.13	A	0.9563
228.4	43.79	0.0774	A	0.9563
197.4	50.65	0.0246	A	0.9563
179.7	55.66	0.016	A	0.9563
179.3	55.77	0.0504	A	0.9563
152.5	65.58	0.0381	A	0.9563
151.6	65.95	0.0808	A	0.9563
136.9	73.05	1.03	A	0.9563
117	85.47	0.124	A	0.9563
111.6	89.61	0.0046	A	0.9563
107	93.48	1.16	A	0.9563
88.17	113.4	0.187	A	0.9563
73.22	136.6	0.0089	A	0.9563
67.95	147.2	0.0479	A	0.9563
57.11	175.1	0.481	A	0.9563
45.91	217.8	0.03	A	0.9563
45.66	219	0.17	A	0.9563
32.42	308.5	0.0706	A	0.9563
11.37	879.4	0.0036	A	0.9563
6.494	1540	0.0015	A	0.9563
5.571	1795	0.0019	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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