NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3160	3.164	10.09	A	0.9595
3156	3.169	20.48	A	0.9595
3147	3.178	37.33	A	0.9595
3136	3.189	2.774	A	0.9595
3133	3.191	55.78	A	0.9595
3125	3.2	49.44	A	0.9595
3124	3.201	11.9	A	0.9595
3121	3.204	91.23	A	0.9595
3112	3.214	8.271	A	0.9595
3109	3.217	2.059	A	0.9595
3108	3.218	10.45	A	0.9595
3106	3.22	1.637	A	0.9595
3104	3.222	46.06	A	0.9595
3104	3.222	2.07	A	0.9595
3101	3.224	13.08	A	0.9595
3100	3.225	4.308	A	0.9595
3100	3.226	21.88	A	0.9595
3095	3.231	9.751	A	0.9595
3088	3.238	17.7	A	0.9595
3087	3.24	22.18	A	0.9595
3085	3.241	39.46	A	0.9595
3082	3.245	17.21	A	0.9595
3081	3.245	17.98	A	0.9595
3079	3.248	7.947	A	0.9595
3075	3.252	0.7969	A	0.9595
3074	3.253	0.4622	A	0.9595
3072	3.256	0.3112	A	0.9595
3069	3.259	0.3255	A	0.9595
1589	6.291	3.788	A	0.9523
1586	6.303	0.0848	A	0.9523
1586	6.306	9.29	A	0.9523
1580	6.328	24.49	A	0.9523
1577	6.34	42.05	A	0.9523
1572	6.36	682.1	A	0.9523
1568	6.378	7.375	A	0.9523
1563	6.399	151.4	A	0.9523
1555	6.431	198	A	0.9523
1551	6.449	119.3	A	0.9523
1549	6.457	135.4	A	0.9523
1547	6.464	32.17	A	0.9523
1543	6.479	1146	A	0.9523
1536	6.511	317.4	A	0.9523
1529	6.542	34.46	A	0.9523
1521	6.575	11.62	A	0.9523
1514	6.605	36.6	A	0.9523
1503	6.651	22.24	A	0.9523
1500	6.668	51.84	A	0.9523
1492	6.704	1.25	A	0.9523
1486	6.731	33.14	A	0.9523
1481	6.754	38.21	A	0.9523
1473	6.789	55.24	A	0.9523
1469	6.806	7.17	A	0.9523
1461	6.843	68.84	A	0.9523
1458	6.861	148	A	0.9523
1451	6.891	8.368	A	0.9523
1446	6.913	47.13	A	0.9523
1444	6.925	32.55	A	0.9523
1440	6.946	307.1	A	0.9523
1435	6.97	65.09	A	0.9523
1430	6.995	252.3	A	0.9523
1429	6.998	135.2	A	0.9523
1420	7.041	20.48	A	0.9523
1402	7.134	88.98	A	0.9523
1396	7.165	21.38	A	0.9523
1395	7.166	37.63	A	0.9523
1377	7.26	49.34	A	0.9523
1365	7.328	54.7	A	0.9523
1362	7.341	20.34	A	0.9523
1358	7.366	67.44	A	0.9523
1351	7.403	165.4	A	0.9523
1345	7.437	145.6	A	0.9523
1339	7.468	16.83	A	0.9523
1336	7.486	8.825	A	0.9523
1325	7.545	20.5	A	0.9523
1322	7.565	62.04	A	0.9523
1321	7.569	18.81	A	0.9523
1317	7.59	38.73	A	0.9523
1316	7.602	2.482	A	0.9523
1313	7.614	309	A	0.9523
1312	7.625	87.8	A	0.9523
1304	7.672	203.8	A	0.9523
1301	7.684	468.9	A	0.9523
1299	7.696	28.99	A	0.9523
1293	7.732	265.8	A	0.9523
1286	7.773	64.23	A	0.9523
1280	7.813	13.15	A	0.9523
1276	7.837	167.1	A	0.9523
1274	7.852	408.1	A	0.9523
1257	7.956	147.5	A	0.9523
1252	7.988	120.6	A	0.9523
1249	8.005	40.83	A	0.9523
1244	8.037	546.9	A	0.9523
1239	8.068	491.7	A	0.9523
1236	8.087	134.4	A	0.9523
1227	8.148	73.06	A	0.9523
1220	8.194	48.2	A	0.9523
1216	8.222	69.39	A	0.9523
1208	8.276	358.2	A	0.9523
1201	8.324	61.15	A	0.9523
1194	8.373	0.6697	A	0.9523
1191	8.4	33.35	A	0.9523
1189	8.407	26.7	A	0.9523
1186	8.43	7.941	A	0.9523
1181	8.466	13.12	A	0.9523
1175	8.507	8.825	A	0.9523
1170	8.548	20.41	A	0.9523
1132	8.83	4.443	A	0.9523
1130	8.852	24.66	A	0.9523
1119	8.936	19.3	A	0.9523
1113	8.985	37.32	A	0.9523
1107	9.03	19.94	A	0.9523
1102	9.074	5.897	A	0.9523
1091	9.164	19.31	A	0.9523
1082	9.239	13.35	A	0.9523
1073	9.323	12.31	A	0.9523
1062	9.413	5.032	A	0.9563
1061	9.425	39.68	A	0.9563
1056	9.466	6.492	A	0.9563
1053	9.499	9.278	A	0.9563
1045	9.565	0.5201	A	0.9563
1036	9.653	11.81	A	0.9563
1022	9.783	66.5	A	0.9563
1009	9.914	2.232	A	0.9563
999.9	10	32.6	A	0.9563
998.8	10.01	0.0282	A	0.9563
997.2	10.03	0.0864	A	0.9563
994.8	10.05	0.0779	A	0.9563
994.5	10.06	6.717	A	0.9563
991.1	10.09	17.81	A	0.9563
989.8	10.1	0.0154	A	0.9563
985.2	10.15	0.0533	A	0.9563
982.6	10.18	0.2552	A	0.9563
962.8	10.39	0.2909	A	0.9563
948.4	10.54	0.8756	A	0.9563
947.2	10.56	1.584	A	0.9563
946.2	10.57	0.0259	A	0.9563
938.5	10.66	0.0745	A	0.9563
930.9	10.74	42.19	A	0.9563
907.5	11.02	29.29	A	0.9563
901.3	11.1	0.7716	A	0.9563
900.2	11.11	0.9073	A	0.9563
889.6	11.24	11.57	A	0.9563
872.9	11.46	12.65	A	0.9563
870.6	11.49	15.11	A	0.9563
869.5	11.5	11.39	A	0.9563
868.2	11.52	13.1	A	0.9563
864	11.57	0.8309	A	0.9563
861.5	11.61	1.009	A	0.9563
858.9	11.64	0.069	A	0.9563
856.3	11.68	4.175	A	0.9563
844.8	11.84	7.189	A	0.9563
832.2	12.02	10.12	A	0.9563
822.7	12.15	2.712	A	0.9563
810.1	12.34	11.72	A	0.9563
809.6	12.35	15.16	A	0.9563
805.5	12.41	39.96	A	0.9563
791.4	12.64	82.32	A	0.9563
782.9	12.77	57.5	A	0.9563
769.9	12.99	24.26	A	0.9563
767.6	13.03	31.72	A	0.9563
767.3	13.03	4.963	A	0.9563
764.8	13.08	0.8761	A	0.9563
763.2	13.1	49.76	A	0.9563
760.7	13.15	48.09	A	0.9563
758.3	13.19	78.68	A	0.9563
753.2	13.28	25.62	A	0.9563
750.9	13.32	23.68	A	0.9563
748.6	13.36	34.78	A	0.9563
739.3	13.53	1.598	A	0.9563
731.3	13.67	7.857	A	0.9563
727.7	13.74	29.33	A	0.9563
718.5	13.92	2.528	A	0.9563
714.1	14	21.64	A	0.9563
713.1	14.02	26.22	A	0.9563
712.6	14.03	7.662	A	0.9563
701.4	14.26	3.879	A	0.9563
699.5	14.3	46.47	A	0.9563
682.6	14.65	13.88	A	0.9563
676.9	14.77	0.5207	A	0.9563
672.4	14.87	8.661	A	0.9563
663.1	15.08	2.79	A	0.9563
661.7	15.11	3.03	A	0.9563
655.8	15.25	0.135	A	0.9563
650.3	15.38	34.96	A	0.9563
637.1	15.7	25.14	A	0.9563
630.5	15.86	10.81	A	0.9563
626.2	15.97	0.1687	A	0.9563
625.3	15.99	0.3247	A	0.9563
621	16.1	2.136	A	0.9563
615.4	16.25	2.443	A	0.9563
607.8	16.45	0.1276	A	0.9563
605	16.53	0.039	A	0.9563
590.5	16.93	2.157	A	0.9563
586.7	17.04	8.911	A	0.9563
571.6	17.5	0.1097	A	0.9563
563.5	17.75	0.3869	A	0.9563
555.7	18	3.093	A	0.9563
549.7	18.19	0.139	A	0.9563
546.7	18.29	1.289	A	0.9563
535.8	18.66	0.255	A	0.9563
533.4	18.75	0.668	A	0.9563
527.7	18.95	0.36	A	0.9563
523.9	19.09	3.982	A	0.9563
521	19.2	0.3048	A	0.9563
511.6	19.55	1.636	A	0.9563
507.6	19.7	3.59	A	0.9563
477.8	20.93	0.3007	A	0.9563
475.8	21.02	0.6698	A	0.9563
472.2	21.18	10.56	A	0.9563
465.6	21.48	0.4208	A	0.9563
452.9	22.08	3.844	A	0.9563
450.3	22.21	1.659	A	0.9563
441.2	22.67	0.6858	A	0.9563
434.9	22.99	5.898	A	0.9563
433.8	23.05	1.827	A	0.9563
427.3	23.4	2.52	A	0.9563
424.1	23.58	2.833	A	0.9563
404.4	24.73	5.06	A	0.9563
402.9	24.82	1.659	A	0.9563
400.2	24.99	2.494	A	0.9563
387.1	25.83	0.5591	A	0.9563
374.3	26.71	0.3229	A	0.9563
364.8	27.41	0.0634	A	0.9563
349.9	28.58	4.764	A	0.9563
323.2	30.94	1.107	A	0.9563
315.6	31.68	8.245	A	0.9563
311.8	32.08	0.4146	A	0.9563
297.4	33.62	1.307	A	0.9563
288.3	34.68	0.0698	A	0.9563
285.7	35	0.3222	A	0.9563
273.7	36.54	1.686	A	0.9563
271.7	36.8	0.1773	A	0.9563
264.8	37.76	0.2884	A	0.9563
240.6	41.57	13.37	A	0.9563
236.9	42.21	3.08	A	0.9563
221	45.25	9.324	A	0.9563
203.7	49.09	0.0846	A	0.9563
180.8	55.32	0.1687	A	0.9563
168.9	59.19	0.4817	A	0.9563
158.3	63.16	4.951	A	0.9563
151.5	66.02	4.162	A	0.9563
144.1	69.41	0.5266	A	0.9563
133.6	74.86	0.5137	A	0.9563
132.2	75.65	0.2125	A	0.9563
124.9	80.06	0.063	A	0.9563
118.5	84.36	1.136	A	0.9563
90.15	110.9	0.8462	A	0.9563
83.47	119.8	0.2446	A	0.9563
69.94	143	0.3063	A	0.9563
68.57	145.8	0.085	A	0.9563
56.98	175.5	0.1687	A	0.9563
54.51	183.5	0.2402	A	0.9563
45.04	222	0.7525	A	0.9563
35.9	278.6	0.4905	A	0.9563
28.58	349.9	0.0103	A	0.9563
10.23	977.8	0.0108	A	0.9563
7.123	1404	0.0113	A	0.9563
4.882	2048	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:

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