NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.19	19.11	A	0.9597
3103	3.223	94.11	A	0.9597
3101	3.224	74.45	A	0.9597
3101	3.225	96.79	A	0.9597
3099	3.227	12.49	A	0.9597
3098	3.228	97.08	A	0.9597
3097	3.229	36.33	A	0.9597
3092	3.234	8.847	A	0.9597
3092	3.235	7.286	A	0.9597
3084	3.243	8.505	A	0.9597
3082	3.245	1.338	A	0.9597
3080	3.247	0.1548	A	0.9597
3077	3.25	5.704	A	0.9597
3077	3.25	0.076	A	0.9597
3070	3.257	0.0861	A	0.9597
3067	3.26	2.182	A	0.9597
3063	3.264	1.185	A	0.9597
3061	3.267	70.67	A	0.9597
3056	3.272	91.94	A	0.9597
3047	3.282	51.44	A	0.9597
3044	3.285	0.5163	A	0.9597
3040	3.29	28.55	A	0.9597
3039	3.291	13.48	A	0.9597
3038	3.291	146.9	A	0.9597
1611	6.209	29.4	A	0.9691
1609	6.216	20.25	A	0.9691
1606	6.228	0.442	A	0.9691
1600	6.249	316.6	A	0.9691
1593	6.277	5.307	A	0.9691
1592	6.282	114.2	A	0.9691
1580	6.33	916.6	A	0.9691
1578	6.336	449.9	A	0.9691
1574	6.354	263.9	A	0.9691
1569	6.373	102.4	A	0.9691
1567	6.382	30.91	A	0.9691
1553	6.439	198.1	A	0.9691
1537	6.505	15.76	A	0.9691
1535	6.514	152.6	A	0.9691
1531	6.53	80.88	A	0.9691
1524	6.56	9.787	A	0.9691
1515	6.599	27.33	A	0.9691
1510	6.622	195.3	A	0.9691
1497	6.682	70.97	A	0.9691
1489	6.716	111.1	A	0.9691
1481	6.754	41.94	A	0.9691
1478	6.765	3.788	A	0.9691
1473	6.79	91.19	A	0.9691
1466	6.821	124.6	A	0.9691
1462	6.838	5.124	A	0.9691
1455	6.874	64.53	A	0.9691
1445	6.92	2.308	A	0.9691
1436	6.963	5.51	A	0.9691
1429	6.997	4.593	A	0.9691
1414	7.07	8.478	A	0.9691
1403	7.129	57	A	0.9691
1393	7.176	5.678	A	0.9691
1389	7.198	21.97	A	0.9691
1377	7.26	34.12	A	0.9691
1368	7.31	45.15	A	0.9691
1363	7.337	17.25	A	0.9691
1359	7.358	43.67	A	0.9691
1351	7.4	11.91	A	0.9691
1349	7.413	13.34	A	0.9691
1343	7.446	125.4	A	0.9691
1335	7.491	49.48	A	0.9691
1332	7.507	115.3	A	0.9691
1328	7.532	66.5	A	0.9691
1325	7.55	71.13	A	0.9691
1320	7.576	51.11	A	0.9691
1316	7.6	20.3	A	0.9691
1308	7.646	11.26	A	0.9691
1302	7.678	44.27	A	0.9691
1300	7.695	385.6	A	0.9691
1286	7.777	684.2	A	0.9691
1278	7.823	523.9	A	0.9691
1273	7.856	18.37	A	0.9691
1268	7.886	135.7	A	0.9691
1263	7.915	18.24	A	0.9691
1255	7.967	24.77	A	0.9691
1253	7.982	22.42	A	0.9691
1246	8.023	88.31	A	0.9691
1239	8.071	22.24	A	0.9691
1234	8.103	303.2	A	0.9691
1229	8.134	666.2	A	0.9691
1223	8.177	130.7	A	0.9691
1216	8.222	44.74	A	0.9691
1208	8.28	21.27	A	0.9691
1204	8.307	56.38	A	0.9691
1191	8.399	4.583	A	0.9691
1172	8.531	41.2	A	0.9691
1169	8.555	1.688	A	0.9691
1162	8.609	20.85	A	0.9691
1157	8.642	14.29	A	0.9691
1151	8.685	11.36	A	0.9691
1135	8.811	26.81	A	0.9691
1127	8.877	3.028	A	0.9691
1112	8.993	63.74	A	0.9691
1110	9.011	26.21	A	0.9691
1102	9.071	15.92	A	0.9691
1101	9.087	3.224	A	0.9691
1081	9.248	0.3581	A	0.9691
1078	9.28	5.423	A	0.9691
1073	9.316	6.279	A	0.9794
1067	9.372	10.06	A	0.9794
1063	9.405	9.526	A	0.9794
1053	9.493	17.43	A	0.9794
1037	9.643	83.29	A	0.9794
1027	9.734	2.551	A	0.9794
996.6	10.03	12.69	A	0.9794
994.5	10.06	0.2441	A	0.9794
986.8	10.13	0.3041	A	0.9794
938.2	10.66	0.0126	A	0.9794
934.1	10.71	2.371	A	0.9794
931.2	10.74	0.0013	A	0.9794
915.8	10.92	0.4662	A	0.9794
914.2	10.94	0.0597	A	0.9794
907.5	11.02	1.204	A	0.9794
899.8	11.11	0.3298	A	0.9794
898.1	11.14	0.5308	A	0.9794
895.3	11.17	0.2006	A	0.9794
885.3	11.3	0.5511	A	0.9794
882.2	11.33	40.37	A	0.9794
872.8	11.46	0.0147	A	0.9794
859.1	11.64	0.0239	A	0.9794
850.9	11.75	0.4598	A	0.9794
849.7	11.77	2.328	A	0.9794
835.3	11.97	3.852	A	0.9794
834.6	11.98	73.8	A	0.9794
831.4	12.03	0.7778	A	0.9794
827	12.09	1.72	A	0.9794
805.3	12.42	5.964	A	0.9794
801.3	12.48	1.23	A	0.9794
801.2	12.48	0.5482	A	0.9794
794.5	12.59	1.093	A	0.9794
787.8	12.69	0.1846	A	0.9794
778.3	12.85	13.37	A	0.9794
776.3	12.88	10.84	A	0.9794
772.8	12.94	20.17	A	0.9794
768.2	13.02	40.9	A	0.9794
764.1	13.09	49.32	A	0.9794
753.9	13.27	2.085	A	0.9794
753.6	13.27	1.105	A	0.9794
747.6	13.38	52.64	A	0.9794
745.5	13.41	39.65	A	0.9794
738	13.55	0.8034	A	0.9794
733	13.64	1.734	A	0.9794
732.6	13.65	20.67	A	0.9794
727.2	13.75	2.021	A	0.9794
724.8	13.8	12.06	A	0.9794
718.9	13.91	1.252	A	0.9794
717.9	13.93	0.387	A	0.9794
714.4	14	0.8062	A	0.9794
712.2	14.04	1.924	A	0.9794
708.9	14.11	2.361	A	0.9794
697.6	14.34	3.384	A	0.9794
686.6	14.56	2.505	A	0.9794
677.8	14.75	6.747	A	0.9794
666.4	15.01	1.46	A	0.9794
665	15.04	0.2216	A	0.9794
656.2	15.24	0.8042	A	0.9794
645.8	15.48	0.0495	A	0.9794
638	15.67	7.607	A	0.9794
626.3	15.97	0.7628	A	0.9794
625.2	15.99	4.06	A	0.9794
618.1	16.18	0.8711	A	0.9794
614.7	16.27	0.1753	A	0.9794
613.5	16.3	8.572	A	0.9794
610.3	16.38	12.87	A	0.9794
607.7	16.46	0.3496	A	0.9794
590.3	16.94	0.0803	A	0.9794
587.9	17.01	0.1716	A	0.9794
583.2	17.15	0.2729	A	0.9794
565.9	17.67	4.207	A	0.9794
562.5	17.78	0.0668	A	0.9794
556.1	17.98	1.362	A	0.9794
541.2	18.48	0.1246	A	0.9794
538	18.59	0.2396	A	0.9794
536.5	18.64	0.4857	A	0.9794
534.1	18.72	0.1597	A	0.9794
524.8	19.05	0.2672	A	0.9794
516.8	19.35	0.0177	A	0.9794
505.6	19.78	1.032	A	0.9794
496.4	20.15	0.0818	A	0.9794
492.6	20.3	1.567	A	0.9794
476.7	20.98	1.217	A	0.9794
474.5	21.08	0.0144	A	0.9794
471.5	21.21	19.32	A	0.9794
463.9	21.56	2.167	A	0.9794
443.9	22.53	1.639	A	0.9794
442.4	22.61	13.34	A	0.9794
436.9	22.89	0.2153	A	0.9794
433.8	23.05	0.7688	A	0.9794
421.5	23.73	25.51	A	0.9794
406.5	24.6	5.545	A	0.9794
394.2	25.37	0.485	A	0.9794
378.4	26.43	1.834	A	0.9794
346	28.91	0.1791	A	0.9794
341.5	29.28	8.226	A	0.9794
339.5	29.45	1.124	A	0.9794
330.5	30.26	5.226	A	0.9794
323.1	30.95	2.975	A	0.9794
317.1	31.53	0.0383	A	0.9794
305.3	32.75	4.982	A	0.9794
302.2	33.1	13.76	A	0.9794
298.6	33.49	0.6586	A	0.9794
282.3	35.42	0.058	A	0.9794
277.3	36.06	1.011	A	0.9794
263.9	37.89	0.0082	A	0.9794
245.8	40.69	0.1027	A	0.9794
242.8	41.19	0.0139	A	0.9794
201.9	49.53	0.0162	A	0.9794
195.5	51.15	0.1194	A	0.9794
167.6	59.68	0.1148	A	0.9794
154.9	64.56	0.671	A	0.9794
144.5	69.19	0.4557	A	0.9794
124.9	80.09	0.9587	A	0.9794
118.6	84.3	0.0112	A	0.9794
111.4	89.77	0.24	A	0.9794
108	92.57	0.0252	A	0.9794
87.34	114.5	0.4364	A	0.9794
76.53	130.7	0.3536	A	0.9794
69.5	143.9	0.0376	A	0.9794
55.78	179.3	0.0385	A	0.9794
35.71	280	0.001	A	0.9794
22.55	443.5	0.0072	A	0.9794
16.25	615.4	0.0047	A	0.9794
9.365	1068	0.0071	A	0.9794
6.796	1471	0.0198	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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