NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	10.91	A₁	0.9595
3134	3.191	74.87	A₁	0.9595
3130	3.195	58.28	B₂	0.9595
3130	3.195	37.82	B₂	0.9595
3126	3.199	5.767	A₁	0.9595
3124	3.201	10.37	A₁	0.9595
3123	3.202	87.38	B₂	0.9595
3121	3.204	0.0221	A₁	0.9595
3119	3.206	2.064	B₂	0.9595
3111	3.214	0.1404	B₂	0.9595
3110	3.216	6.183	A₁	0.9595
3106	3.22	15.25	B₂	0.9595
3106	3.22	0.982	A₁	0.9595
3103	3.223	0	A₁	0.9595
3102	3.223	4.062	B₂	0.9595
3100	3.226	5.226	A₁	0.9595
3098	3.228	3.606	B₂	0.9595
3096	3.229	2.327	B₂	0.9595
3087	3.239	4.134	A₁	0.9595
3087	3.239	56	B₂	0.9595
3081	3.246	15.99	A₁	0.9595
3081	3.246	15.24	B₂	0.9595
3074	3.253	0.8753	A₁	0.9595
3074	3.253	0.0097	B₂	0.9595
1587	6.303	0.0985	A₁	0.9523
1586	6.304	5.313	B₂	0.9523
1581	6.326	0.1238	A₁	0.9523
1579	6.335	290.7	B₂	0.9523
1576	6.346	0.6621	A₁	0.9523
1567	6.382	518.4	B₂	0.9523
1565	6.391	1.127	A₁	0.9523
1560	6.41	1120	B₂	0.9523
1552	6.444	8.631	A₁	0.9523
1547	6.465	5.708	A₁	0.9523
1546	6.468	1082	B₂	0.9523
1530	6.537	43.79	B₂	0.9523
1525	6.556	17.1	B₂	0.9523
1525	6.557	3.824	A₁	0.9523
1521	6.575	0.0909	A₁	0.9523
1521	6.575	6.823	B₂	0.9523
1515	6.602	1.25	B₂	0.9523
1509	6.628	0.0117	A₁	0.9523
1488	6.72	1.595	A₁	0.9523
1480	6.755	4.733	B₂	0.9523
1474	6.782	91.95	B₂	0.9523
1472	6.794	17.69	A₁	0.9523
1462	6.839	0.9193	B₂	0.9523
1459	6.852	44.64	B₂	0.9523
1458	6.858	1.173	A₁	0.9523
1452	6.889	2.021	A₁	0.9523
1443	6.932	19.7	B₂	0.9523
1441	6.94	0.7618	A₁	0.9523
1422	7.034	12.17	B₂	0.9523
1414	7.07	12.94	A₁	0.9523
1410	7.092	60.75	B₂	0.9523
1396	7.164	2.819	A₁	0.9523
1389	7.199	1.975	A₁	0.9523
1378	7.256	0.0304	B₂	0.9523
1370	7.3	9.039	B₂	0.9523
1360	7.355	0.2224	A₁	0.9523
1358	7.366	39.96	B₂	0.9523
1352	7.397	8.054	A₁	0.9523
1345	7.433	13.7	B₂	0.9523
1344	7.441	22.52	A₁	0.9523
1339	7.466	7.152	B₂	0.9523
1338	7.472	69.72	A₁	0.9523
1324	7.556	62.01	B₂	0.9523
1322	7.562	0.3748	A₁	0.9523
1319	7.579	0.0197	A₁	0.9523
1319	7.581	227	B₂	0.9523
1310	7.634	38.87	A₁	0.9523
1306	7.657	19.56	B₂	0.9523
1300	7.693	10.41	A₁	0.9523
1298	7.705	3.239	B₂	0.9523
1290	7.751	17.32	A₁	0.9523
1272	7.863	449.3	B₂	0.9523
1269	7.88	136.3	A₁	0.9523
1264	7.91	312.3	B₂	0.9523
1260	7.934	7.18	A₁	0.9523
1258	7.951	2.41	A₁	0.9523
1254	7.974	109.4	B₂	0.9523
1253	7.983	5.416	A₁	0.9523
1248	8.016	1.756	A₁	0.9523
1242	8.049	498.1	B₂	0.9523
1235	8.1	5.574	A₁	0.9523
1234	8.107	1223	B₂	0.9523
1226	8.157	2.624	A₁	0.9523
1222	8.183	17.41	B₂	0.9523
1206	8.289	9.997	B₂	0.9523
1194	8.373	1.066	A₁	0.9523
1187	8.427	48.38	B₂	0.9523
1184	8.445	0.0309	A₁	0.9523
1172	8.534	12.14	B₂	0.9523
1163	8.598	1.252	A₁	0.9523
1146	8.729	125.1	B₂	0.9523
1140	8.774	10.68	A₁	0.9523
1119	8.938	0.7845	A₁	0.9523
1107	9.031	31.37	B₂	0.9523
1105	9.046	136.8	B₂	0.9523
1101	9.079	0.0473	A₁	0.9523
1083	9.231	0.6223	B₂	0.9523
1062	9.412	1.491	A₁	0.9523
1060	9.43	0.0969	A₁	0.9563
1059	9.44	12.27	B₂	0.9523
1055	9.481	0.0065	A₁	0.9563
1047	9.553	6.788	B₂	0.9563
1027	9.734	2.85	B₂	0.9563
1021	9.793	2.553	A₁	0.9563
1007	9.928	1.137	B₂	0.9563
998.2	10.02	0	A₂	0.9563
998.2	10.02	0.0677	B₁	0.9563
991.4	10.09	0.0313	A₁	0.9563
989.5	10.11	2.633	B₂	0.9563
985.5	10.15	0.1021	B₁	0.9563
985	10.15	0	A₂	0.9563
970.8	10.3	0	A₂	0.9563
966.5	10.35	0.0005	B₁	0.9563
961.3	10.4	0.4857	B₁	0.9563
953.7	10.49	0	A₂	0.9563
952.2	10.5	0	A₂	0.9563
945.6	10.58	0.5112	B₁	0.9563
945	10.58	0.0954	A₁	0.9563
942.8	10.61	0	A₂	0.9563
901.5	11.09	0.0518	B₁	0.9563
901.4	11.09	0	A₂	0.9563
896.4	11.16	3.438	B₂	0.9563
888.5	11.25	3.302	A₁	0.9563
869.2	11.5	6.728	B₂	0.9563
862.5	11.59	0	A₂	0.9563
862.5	11.59	0.1351	B₁	0.9563
823.4	12.14	10.29	B₂	0.9563
823.3	12.15	0	A₂	0.9563
823	12.15	10.95	B₁	0.9563
821.1	12.18	0.2611	B₁	0.9563
820.1	12.19	0	A₂	0.9563
816.4	12.25	7.95	A₁	0.9563
812.8	12.3	0	A₂	0.9563
812.4	12.31	19.56	B₁	0.9563
799.4	12.51	134.8	B₁	0.9563
794.2	12.59	4.777	A₁	0.9563
783.7	12.76	0	A₂	0.9563
772	12.95	34.05	B₁	0.9563
768.5	13.01	0.2966	B₂	0.9563
764	13.09	0	A₂	0.9563
762.1	13.12	15.04	A₁	0.9563
754.9	13.25	162.4	B₁	0.9563
754.6	13.25	0	A₂	0.9563
749.1	13.35	8.914	B₁	0.9563
747.2	13.38	0	A₂	0.9563
739.8	13.52	12.89	B₂	0.9563
730.5	13.69	0.6296	B₁	0.9563
724.9	13.79	0	A₂	0.9563
715.1	13.98	0	A₂	0.9563
707.3	14.14	0.7375	B₁	0.9563
703.9	14.21	0.2001	A₁	0.9563
694.5	14.4	1.957	B₂	0.9563
681	14.68	25.72	B₂	0.9563
672.2	14.88	0.0134	A₁	0.9563
662.7	15.09	0.1828	A₁	0.9563
657.2	15.22	0	A₂	0.9563
654.2	15.29	0.0132	B₁	0.9563
649.5	15.4	68.91	B₂	0.9563
634.4	15.76	5.949	B₂	0.9563
630.3	15.86	0.5161	A₁	0.9563
629.9	15.88	0.2016	B₁	0.9563
625.9	15.98	0	A₂	0.9563
620.3	16.12	0.0095	A₁	0.9563
618.1	16.18	11.13	B₂	0.9563
607.2	16.47	0	A₂	0.9563
601.3	16.63	11.99	B₂	0.9563
597.5	16.74	1.675	B₁	0.9563
581.1	17.21	0	A₂	0.9563
569	17.57	0.8325	B₁	0.9563
563.3	17.75	0.0362	A₁	0.9563
557.3	17.94	0	A₂	0.9563
549.6	18.19	0.6048	B₂	0.9563
547.1	18.28	5.632	B₁	0.9563
540.3	18.51	4.629	B₂	0.9563
529.4	18.89	0.3632	B₁	0.9563
518.5	19.29	0.0698	A₁	0.9563
507.3	19.71	0	A₂	0.9563
498.4	20.06	0.0931	A₁	0.9563
483.2	20.7	0	A₂	0.9563
478.1	20.92	0.0325	B₂	0.9563
472.3	21.17	0.0617	B₁	0.9563
466.9	21.42	1.87	B₁	0.9563
463.4	21.58	0	A₂	0.9563
452	22.12	2.497	B₂	0.9563
451.3	22.16	0.2615	A₁	0.9563
439.1	22.77	0	A₂	0.9563
435.9	22.94	0.1123	A₁	0.9563
433.5	23.07	3.508	B₁	0.9563
415.7	24.06	0.0484	A₁	0.9563
415.1	24.09	12.84	B₂	0.9563
392.7	25.46	0.5241	B₂	0.9563
378	26.45	0.2535	A₁	0.9563
366.3	27.3	0	A₂	0.9563
338.2	29.57	0.1933	B₁	0.9563
336.9	29.68	0	A₂	0.9563
335	29.85	25.5	B₂	0.9563
321.9	31.07	0.1125	A₁	0.9563
310.8	32.18	0.4261	B₁	0.9563
303.7	32.93	0	A₂	0.9563
301.3	33.19	17.59	B₂	0.9563
292.3	34.21	0.0786	B₁	0.9563
290.6	34.41	0.3272	B₂	0.9563
284.9	35.11	0	A₂	0.9563
273.7	36.53	0.0157	B₁	0.9563
255.9	39.08	0	A₂	0.9563
245.5	40.73	0.2677	A₁	0.9563
222.8	44.88	0.138	B₁	0.9563
177.7	56.26	0	A₂	0.9563
170	58.81	0.3451	B₂	0.9563
165.9	60.29	0.0037	A₁	0.9563
135.5	73.78	0.107	B₁	0.9563
124.7	80.17	1.753	B₁	0.9563
124.5	80.31	0	A₂	0.9563
117.8	84.85	0	A₂	0.9563
117.4	85.21	6.761	B₁	0.9563
85.22	117.3	0.5377	A₁	0.9563
73.53	136	0	A₂	0.9563
73.52	136	0.1298	B₁	0.9563
51.08	195.8	0.0129	B₁	0.9563
48.07	208	0	A₂	0.9563
30.84	324.2	0	A₂	0.9563
25.62	390.3	0.0211	B₁	0.9563
13.27	753.7	0.1037	B₁	0.9563
12.57	795.3	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