NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	3.202	A	0.9595
3140	3.185	24.85	A	0.9595
3139	3.186	27.42	A	0.9595
3124	3.201	25.89	A	0.9595
3118	3.207	42.77	A	0.9595
3115	3.21	37.17	A	0.9595
3115	3.21	38.54	A	0.9595
3113	3.212	37.81	A	0.9595
3113	3.212	42.64	A	0.9595
3101	3.224	3.459	A	0.9595
3100	3.225	3.391	A	0.9595
3100	3.226	29.75	A	0.9595
3099	3.227	6.513	A	0.9595
3097	3.229	12.34	A	0.9595
3095	3.231	3.058	A	0.9595
3094	3.232	18.82	A	0.9595
3093	3.233	13.51	A	0.9595
3092	3.234	0.3384	A	0.9595
3091	3.235	8.298	A	0.9595
3085	3.241	8.182	A	0.9595
3075	3.252	49.85	A	0.9595
3075	3.252	25.74	A	0.9595
3074	3.253	58.8	A	0.9595
3064	3.263	35.62	A	0.9595
3063	3.264	25.25	A	0.9595
3063	3.265	8.734	A	0.9595
3063	3.265	8.295	A	0.9595
3059	3.269	0.282	A	0.9595
3059	3.269	0.9935	A	0.9595
3059	3.269	0.5286	A	0.9595
1596	6.267	0.2035	A	0.9523
1589	6.295	0.6243	A	0.9523
1589	6.295	0.3795	A	0.9523
1584	6.311	0.0842	A	0.9523
1583	6.317	1.409	A	0.9523
1579	6.335	2.698	A	0.9523
1578	6.339	1.623	A	0.9523
1576	6.347	1.84	A	0.9523
1574	6.352	23.6	A	0.9523
1573	6.357	0.9983	A	0.9523
1566	6.386	6.245	A	0.9523
1564	6.393	0.4234	A	0.9523
1560	6.409	5.942	A	0.9523
1559	6.414	2.413	A	0.9523
1553	6.441	0.2283	A	0.9523
1551	6.447	1.39	A	0.9523
1541	6.491	4.489	A	0.9523
1530	6.534	5.331	A	0.9523
1521	6.576	20.15	A	0.9523
1503	6.655	4.639	A	0.9523
1491	6.709	9.45	A	0.9523
1485	6.734	2.449	A	0.9523
1485	6.736	12.32	A	0.9523
1482	6.746	33.46	A	0.9523
1472	6.794	7.422	A	0.9523
1471	6.798	16.01	A	0.9523
1464	6.829	10.12	A	0.9523
1462	6.839	2.031	A	0.9523
1452	6.889	3.737	A	0.9523
1446	6.917	16.66	A	0.9523
1441	6.941	61.12	A	0.9523
1433	6.98	101.5	A	0.9523
1430	6.993	8.941	A	0.9523
1416	7.061	5.088	A	0.9523
1414	7.072	5.854	A	0.9523
1394	7.173	0.047	A	0.9523
1392	7.184	38	A	0.9523
1380	7.247	0.0194	A	0.9523
1367	7.313	29.78	A	0.9523
1360	7.351	15.03	A	0.9523
1341	7.455	1.675	A	0.9523
1338	7.473	0.7119	A	0.9523
1333	7.5	0.1783	A	0.9523
1330	7.521	2.703	A	0.9523
1325	7.549	1.783	A	0.9523
1319	7.58	0.1799	A	0.9523
1317	7.593	0.3332	A	0.9523
1316	7.596	0.3064	A	0.9523
1314	7.611	1.343	A	0.9523
1311	7.629	0.539	A	0.9523
1308	7.644	0.8941	A	0.9523
1305	7.662	0.992	A	0.9523
1304	7.668	1.087	A	0.9523
1296	7.715	1.263	A	0.9523
1293	7.734	1.2	A	0.9523
1290	7.749	0.4458	A	0.9523
1287	7.77	6.151	A	0.9523
1280	7.81	0.5105	A	0.9523
1279	7.821	1.8	A	0.9523
1269	7.882	4.145	A	0.9523
1266	7.901	3.433	A	0.9523
1258	7.95	0.8925	A	0.9523
1255	7.967	1.962	A	0.9523
1251	7.992	13.72	A	0.9523
1243	8.045	0.6167	A	0.9523
1236	8.088	3.108	A	0.9523
1229	8.137	3.728	A	0.9523
1224	8.167	1.749	A	0.9523
1218	8.208	0.8052	A	0.9523
1213	8.243	2.423	A	0.9523
1204	8.306	0.081	A	0.9523
1202	8.317	0.8278	A	0.9523
1200	8.333	0.1408	A	0.9523
1191	8.396	1.492	A	0.9523
1183	8.453	1.476	A	0.9523
1181	8.468	0.5133	A	0.9523
1181	8.47	3.061	A	0.9523
1163	8.6	0.8487	A	0.9523
1147	8.721	0.0869	A	0.9523
1143	8.746	0.8284	A	0.9523
1118	8.941	0.1534	A	0.9523
1116	8.963	3.424	A	0.9523
1113	8.983	0.9262	A	0.9523
1108	9.025	3.146	A	0.9523
1103	9.067	0.0556	A	0.9523
1102	9.078	0.8574	A	0.9523
1091	9.165	0.7605	A	0.9523
1077	9.282	0.3224	A	0.9523
1073	9.317	0.8388	A	0.9523
1064	9.401	0.4339	A	0.9523
1062	9.415	1.624	A	0.9563
1055	9.476	1.464	A	0.9563
1051	9.515	7.477	A	0.9563
1046	9.564	0.6009	A	0.9563
1023	9.777	0.6517	A	0.9563
1011	9.891	0.6912	A	0.9563
1003	9.973	1.701	A	0.9563
1000	9.997	1.036	A	0.9563
996.2	10.04	1.345	A	0.9563
995.3	10.05	0.8433	A	0.9563
982.5	10.18	0.0045	A	0.9563
982.2	10.18	0.0194	A	0.9563
980.4	10.2	0.002	A	0.9563
970.7	10.3	0.7249	A	0.9563
967.3	10.34	0.3543	A	0.9563
966.8	10.34	0.6545	A	0.9563
963.8	10.38	0.0056	A	0.9563
944.8	10.58	0.0261	A	0.9563
936.3	10.68	0.1546	A	0.9563
934.8	10.7	2.267	A	0.9563
930.5	10.75	0.2735	A	0.9563
927.3	10.78	0.4259	A	0.9563
894	11.19	0.4682	A	0.9563
891.7	11.21	0.6128	A	0.9563
888.2	11.26	0.042	A	0.9563
885.9	11.29	1.673	A	0.9563
880.7	11.36	0.5838	A	0.9563
868.8	11.51	0.3945	A	0.9563
865.4	11.56	3.833	A	0.9563
858.4	11.65	0.0016	A	0.9563
857.8	11.66	2.279	A	0.9563
857.3	11.66	0.4396	A	0.9563
850.7	11.76	17.89	A	0.9563
850.2	11.76	24.49	A	0.9563
842.4	11.87	0.5294	A	0.9563
839.1	11.92	1.165	A	0.9563
822.2	12.16	0.0758	A	0.9563
820.1	12.19	0.333	A	0.9563
815.3	12.27	5.794	A	0.9563
808.9	12.36	1.438	A	0.9563
794.2	12.59	35.49	A	0.9563
791.4	12.64	1.772	A	0.9563
789.9	12.66	39.97	A	0.9563
786.5	12.72	2.567	A	0.9563
777.5	12.86	0.1958	A	0.9563
776.9	12.87	17.45	A	0.9563
762.1	13.12	1.036	A	0.9563
757.7	13.2	63.49	A	0.9563
755.1	13.24	4.005	A	0.9563
753.2	13.28	110.4	A	0.9563
752.4	13.29	58.43	A	0.9563
750.3	13.33	21.34	A	0.9563
741.1	13.49	6.28	A	0.9563
739	13.53	3.997	A	0.9563
734.4	13.62	0.4145	A	0.9563
728.5	13.73	0.1329	A	0.9563
722	13.85	1.36	A	0.9563
712	14.04	0.1223	A	0.9563
707.8	14.13	0.6373	A	0.9563
706.1	14.16	2.891	A	0.9563
699	14.31	3.73	A	0.9563
694.8	14.39	1.704	A	0.9563
687.7	14.54	0.5443	A	0.9563
683.4	14.63	0.0773	A	0.9563
670.7	14.91	1.29	A	0.9563
662.1	15.1	0.9361	A	0.9563
658.3	15.19	3.641	A	0.9563
657.6	15.21	2.67	A	0.9563
646	15.48	0.3051	A	0.9563
634.9	15.75	0.1144	A	0.9563
631.1	15.84	2.447	A	0.9563
630.5	15.86	14.67	A	0.9563
627.7	15.93	3.454	A	0.9563
619.1	16.15	0.0955	A	0.9563
616.9	16.21	0.201	A	0.9563
607.2	16.47	0.0355	A	0.9563
601.9	16.62	0.6354	A	0.9563
599.5	16.68	1.78	A	0.9563
586.3	17.06	0.0111	A	0.9563
579.4	17.26	1.284	A	0.9563
566.5	17.65	4.589	A	0.9563
558.4	17.91	0.5148	A	0.9563
552.7	18.09	0.2313	A	0.9563
549.9	18.18	0.0086	A	0.9563
541.4	18.47	0.2205	A	0.9563
527.7	18.95	0.3523	A	0.9563
516.1	19.38	28.49	A	0.9563
507.6	19.7	1.609	A	0.9563
506.7	19.73	0.8783	A	0.9563
490	20.41	0.3152	A	0.9563
485.4	20.6	0.0302	A	0.9563
481.5	20.77	0.0652	A	0.9563
473.3	21.13	0.7322	A	0.9563
466	21.46	1.489	A	0.9563
459.3	21.77	0.2691	A	0.9563
452.3	22.11	0.2335	A	0.9563
449.6	22.24	0.3217	A	0.9563
448.6	22.29	2.096	A	0.9563
440.7	22.69	0.3695	A	0.9563
425.7	23.49	0.2226	A	0.9563
418.4	23.9	1.328	A	0.9563
414.5	24.12	1.987	A	0.9563
412.2	24.26	0.8018	A	0.9563
409.7	24.41	0.3837	A	0.9563
403.1	24.81	0.045	A	0.9563
392.4	25.48	0.6492	A	0.9563
390.7	25.6	1.001	A	0.9563
357.4	27.98	0.6696	A	0.9563
349.1	28.65	0.466	A	0.9563
332	30.12	0.0237	A	0.9563
323.7	30.89	0.0307	A	0.9563
317.6	31.49	0.0377	A	0.9563
306.9	32.58	0.0389	A	0.9563
305.3	32.76	0.0267	A	0.9563
296.1	33.78	0.0239	A	0.9563
294.8	33.92	0.2623	A	0.9563
273.2	36.6	0.166	A	0.9563
271.4	36.85	0.2429	A	0.9563
240.8	41.52	0.0646	A	0.9563
237.9	42.04	0.644	A	0.9563
210.7	47.47	0.4058	A	0.9563
207.2	48.27	0.2625	A	0.9563
191.3	52.28	0.0206	A	0.9563
175.5	56.97	0.0505	A	0.9563
172.8	57.88	0.0081	A	0.9563
149.3	66.97	0.1995	A	0.9563
136.4	73.34	0.6685	A	0.9563
125.5	79.67	0.1296	A	0.9563
123.8	80.79	0.3301	A	0.9563
110	90.88	2.201	A	0.9563
106.7	93.74	0.2875	A	0.9563
98.85	101.2	0.5594	A	0.9563
93.79	106.6	0.0639	A	0.9563
88.14	113.5	0.0453	A	0.9563
71.17	140.5	0.02	A	0.9563
69.5	143.9	0.0059	A	0.9563
51.55	194	0.1208	A	0.9563
47.18	212	0.3156	A	0.9563
34.7	288.2	0.0129	A	0.9563
23.58	424.1	0.0633	A	0.9563
11.71	854	0.0016	A	0.9563
10.76	929.1	0.0015	A	0.9563
5.855	1708	0.0012	A	0.9563
4.381	2283	0.0025	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