NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3123	3.202	0	A	0.9595
3123	3.202	149.3	B₂	0.9595
3119	3.206	151.2	B₁	0.9595
3119	3.206	0	A	0.9595
3117	3.208	0.3277	B₃	0.9595
3117	3.209	20.61	B₂	0.9595
3114	3.211	2.139	B₁	0.9595
3114	3.212	0.0337	B₃	0.9595
3102	3.224	0	A	0.9595
3101	3.225	3.79	B₂	0.9595
3099	3.227	0.1528	B₁	0.9595
3097	3.229	0	A	0.9595
3095	3.231	0.015	B₃	0.9595
3094	3.232	2.488	B₂	0.9595
3088	3.238	6.414	B₁	0.9595
3088	3.238	0.0043	B₃	0.9595
3066	3.262	0	A	0.9595
3066	3.262	96.16	B₁	0.9595
3065	3.263	73.76	B₂	0.9595
3064	3.263	0.3487	B₃	0.9595
3064	3.264	0	A	0.9595
3064	3.264	0.0891	B₁	0.9595
1586	6.304	0	A	0.9523
1584	6.313	4.408	B₂	0.9523
1582	6.321	0.8359	B₁	0.9523
1581	6.327	0	A	0.9523
1576	6.343	0.1348	B₃	0.9523
1576	6.346	28.47	B₁	0.9523
1575	6.349	21.83	B₂	0.9523
1575	6.35	0	A	0.9523
1570	6.368	6.791	B₁	0.9523
1570	6.369	0.0508	B₃	0.9523
1568	6.378	10.96	B₂	0.9523
1564	6.395	0.0134	B₃	0.9523
1561	6.405	0	A	0.9523
1552	6.444	2.997	B₁	0.9523
1545	6.472	0.0003	B₃	0.9523
1530	6.535	3.933	B₁	0.9523
1529	6.541	0.9943	B₂	0.9523
1521	6.575	0.0151	B₃	0.9523
1504	6.647	0.3318	B₂	0.9523
1504	6.651	0	A	0.9523
1483	6.742	0	A	0.9523
1482	6.748	0.0316	B₃	0.9523
1480	6.755	22.18	B₁	0.9523
1471	6.8	0.0089	B₃	0.9523
1468	6.814	1.246	B₂	0.9523
1451	6.891	8.119	B₁	0.9523
1449	6.901	0	A	0.9523
1445	6.921	16.13	B₂	0.9523
1442	6.937	0.0611	B₃	0.9523
1430	6.995	10.1	B₂	0.9523
1426	7.013	0.1082	B₁	0.9523
1404	7.124	0	A	0.9523
1396	7.165	0.1085	B₃	0.9523
1393	7.178	11.15	B₁	0.9523
1391	7.191	0.0481	B₃	0.9523
1388	7.204	0	A	0.9523
1381	7.24	6.383	B₂	0.9523
1369	7.302	0	A	0.9523
1369	7.303	10.42	B₁	0.9523
1355	7.378	0.0001	B₃	0.9523
1355	7.381	66.45	B₁	0.9523
1348	7.417	2.49	B₂	0.9523
1344	7.441	0	A	0.9523
1331	7.512	13.84	B₂	0.9523
1327	7.538	0.0145	B₁	0.9523
1325	7.547	0	A	0.9523
1324	7.551	0.0023	B₃	0.9523
1323	7.556	0.0244	B₂	0.9523
1321	7.572	0	A	0.9523
1316	7.601	23.93	B₂	0.9523
1314	7.609	0.5778	B₁	0.9523
1309	7.638	0.0053	B₃	0.9523
1305	7.663	0.0084	B₃	0.9523
1304	7.669	0	A	0.9523
1293	7.734	3.177	B₂	0.9523
1289	7.757	6.976	B₁	0.9523
1282	7.801	2.676	B₁	0.9523
1278	7.826	5.569	B₂	0.9523
1276	7.84	0	A	0.9523
1260	7.939	0.0052	B₃	0.9523
1252	7.986	0	A	0.9523
1244	8.036	11.34	B₂	0.9523
1243	8.048	0.0192	B₃	0.9523
1238	8.079	0	A	0.9523
1235	8.097	0.1046	B₂	0.9523
1225	8.163	0.0072	B₃	0.9523
1223	8.175	1.744	B₁	0.9523
1216	8.221	0.0023	B₂	0.9523
1215	8.229	0.0019	B₃	0.9523
1215	8.231	0	A	0.9523
1215	8.233	0.7494	B₂	0.9523
1194	8.372	0.0166	B₃	0.9523
1180	8.473	0.1386	B₁	0.9523
1175	8.512	0.0149	B₂	0.9523
1169	8.554	0.001	B₃	0.9523
1168	8.559	0	A	0.9523
1137	8.794	0.7423	B₂	0.9523
1137	8.799	0	A	0.9523
1128	8.866	7.429	B₁	0.9523
1121	8.922	13.09	B₁	0.9523
1108	9.024	1.528	B₂	0.9523
1099	9.097	0.0348	B₃	0.9523
1098	9.108	0	A	0.9523
1096	9.126	3.101	B₁	0.9523
1088	9.194	9.511	B₂	0.9523
1087	9.2	0	A	0.9523
1082	9.241	0.0146	B₃	0.9523
1061	9.423	0	A	0.9523
1061	9.426	0.8265	B₁	0.9563
1009	9.912	0.6047	B₁	0.9563
999.5	10.01	0	A	0.9563
995.4	10.05	0.8689	B₁	0.9563
973.6	10.27	0.0005	B₂	0.9563
972.7	10.28	1.565	B₃	0.9563
969.9	10.31	0	A	0.9563
969.7	10.31	0.6536	B₂	0.9563
967.9	10.33	0.0096	B₁	0.9563
964.4	10.37	0.0135	B₂	0.9563
963.1	10.38	0.0573	B₃	0.9563
941.6	10.62	0.1054	B₂	0.9563
940.9	10.63	0	A	0.9563
931.4	10.74	0.0025	B₃	0.9563
928.3	10.77	0	A	0.9563
892.9	11.2	0.0015	B₁	0.9563
891.8	11.21	0	A	0.9563
884.1	11.31	0.0152	B₃	0.9563
882.2	11.34	0.0395	B₂	0.9563
876.9	11.4	0.1086	B₁	0.9563
876	11.41	0	A	0.9563
875.5	11.42	0.0086	B₃	0.9563
872.9	11.46	0.5575	B₁	0.9563
871.3	11.48	0	A	0.9563
849.6	11.77	0.052	B₂	0.9563
839.7	11.91	1.406	B₂	0.9563
837.1	11.95	0.0162	B₂	0.9563
828.9	12.06	1.205	B₃	0.9563
821	12.18	0.0666	B₃	0.9563
819.2	12.21	0.0039	B₁	0.9563
810	12.35	19.08	B₃	0.9563
808.9	12.36	0	A	0.9563
808.2	12.37	0.1315	B₃	0.9563
803.4	12.45	9.678	B₁	0.9563
793.3	12.61	0.1224	B₁	0.9563
791.8	12.63	0.0177	B₂	0.9563
777.7	12.86	273	B₃	0.9563
774.8	12.91	0.6033	B₂	0.9563
774.6	12.91	0	A	0.9563
760.4	13.15	0	A	0.9563
759.5	13.17	7.191	B₃	0.9563
750.3	13.33	0.0034	B₂	0.9563
747.9	13.37	0.0579	B₁	0.9563
740	13.51	0.1994	B₁	0.9563
738.9	13.53	0	A	0.9563
736.1	13.58	26.4	B₃	0.9563
735.9	13.59	0.308	B₂	0.9563
724.7	13.8	0.372	B₂	0.9563
721.8	13.86	0.1355	B₂	0.9563
707.6	14.13	4.488	B₃	0.9563
706.4	14.16	1.017	B₁	0.9563
701.9	14.25	0.0498	B₃	0.9563
696	14.37	0	A	0.9563
690	14.49	0.0553	B₁	0.9563
667.5	14.98	0	A	0.9563
667.1	14.99	0.0135	B₂	0.9563
661	15.13	4.437	B₂	0.9563
658.8	15.18	0	A	0.9563
651.7	15.34	0.023	B₃	0.9563
639.7	15.63	0	B₁	0.9563
636.6	15.71	0	A	0.9563
630.5	15.86	4.043	B₁	0.9563
623.6	16.04	5.853	B₁	0.9563
623.2	16.05	0.0037	B₃	0.9563
622.5	16.06	1.484	B₂	0.9563
612.2	16.34	0.0634	B₃	0.9563
601.1	16.64	0.0029	B₂	0.9563
592	16.89	0	A	0.9563
588.9	16.98	0.0053	B₃	0.9563
588.9	16.98	0.0523	B₁	0.9563
584.1	17.12	0	A	0.9563
568	17.61	0.1977	B₂	0.9563
561.9	17.8	0.0289	B₃	0.9563
561.5	17.81	0	B₂	0.9563
546.6	18.3	0.1359	B₃	0.9563
546.6	18.3	0	A	0.9563
539.3	18.54	0.0969	B₁	0.9563
535.4	18.68	2.187	B₃	0.9563
535.2	18.68	0.0236	B₂	0.9563
531.4	18.82	0.0213	B₃	0.9563
531	18.83	7.792	B₁	0.9563
524.1	19.08	2.539	B₂	0.9563
508.6	19.66	0	A	0.9563
488	20.49	0.0159	B₂	0.9563
484.9	20.62	0.323	B₁	0.9563
474.2	21.09	0.039	B₂	0.9563
471.6	21.2	0.1689	B₁	0.9563
471.4	21.22	0.0164	B₃	0.9563
468.9	21.33	0.181	B₃	0.9563
464.7	21.52	0	A	0.9563
424.7	23.54	0	A	0.9563
414.3	24.14	0.6426	B₁	0.9563
411.9	24.28	0	B₂	0.9563
389.4	25.68	0.0247	B₁	0.9563
383	26.11	0	A	0.9563
373.5	26.78	0.2418	B₃	0.9563
364.1	27.46	0.0008	B₂	0.9563
361.5	27.66	0.0041	B₃	0.9563
358.7	27.88	0.0006	B₂	0.9563
328.6	30.43	0.0467	B₁	0.9563
327.9	30.5	0.1457	B₃	0.9563
326.5	30.63	0.1295	B₃	0.9563
324.7	30.8	0.0251	B₂	0.9563
320.7	31.18	0	A	0.9563
316.4	31.61	0	A	0.9563
284.3	35.18	2.659	B₃	0.9563
284.2	35.18	0.5127	B₁	0.9563
279.9	35.72	0	A	0.9563
277.6	36.03	0.0003	B₁	0.9563
272.7	36.67	0.0021	B₂	0.9563
259.1	38.6	0.0221	B₂	0.9563
228.8	43.71	0.0013	B₃	0.9563
222.3	44.99	0	A	0.9563
205	48.77	0	A	0.9563
196.4	50.92	1.865	B₃	0.9563
191	52.37	0.0001	B₁	0.9563
174	57.48	0.4955	B₂	0.9563
129.3	77.32	0.0131	B₁	0.9563
126.9	78.82	0	A	0.9563
119.9	83.39	0.0008	B₂	0.9563
110.5	90.54	0.4951	B₃	0.9563
109.2	91.57	0	A	0.9563
108.5	92.2	0.0015	B₁	0.9563
98.6	101.4	0.015	B₂	0.9563
67.07	149.1	2.101	B₃	0.9563
29.49	339.1	0.0832	B₃	0.9563
27.23	367.2	0.0005	B₁	0.9563
12.93	773.4	0.0009	B₂	0.9563
6.75	1481	0.0015	B₃	0.9563
5.616	1781	0	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