NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.169	0.0211	A	0.9597
3155	3.169	18.75	A	0.9597
3126	3.199	0.0151	A	0.9597
3126	3.199	44.08	A	0.9597
3121	3.204	0.0638	A	0.9597
3121	3.204	99.09	A	0.9597
3119	3.206	38.93	A	0.9597
3119	3.206	0.0123	A	0.9597
3112	3.214	0.0033	A	0.9597
3112	3.214	0.9856	A	0.9597
3103	3.223	0.6943	A	0.9597
3102	3.223	0.0305	A	0.9597
3100	3.225	0.0621	A	0.9597
3100	3.226	4.571	A	0.9597
3099	3.227	4.161	A	0.9597
3099	3.227	0.0029	A	0.9597
3095	3.231	0.2236	A	0.9597
3095	3.231	14.14	A	0.9597
3083	3.244	0.1379	A	0.9597
3083	3.244	44.21	A	0.9597
3081	3.246	0.0308	A	0.9597
3081	3.246	35.72	A	0.9597
3077	3.25	1.221	A	0.9597
3077	3.25	15.1	A	0.9597
3071	3.257	0.0328	A	0.9597
3071	3.257	0.2332	A	0.9597
1612	6.202	0.0005	A	0.9691
1612	6.203	21.73	A	0.9691
1603	6.237	0.0471	A	0.9691
1599	6.254	80.09	A	0.9691
1598	6.256	0.251	A	0.9691
1595	6.271	388.5	A	0.9691
1592	6.283	0.0114	A	0.9691
1583	6.317	698.7	A	0.9691
1582	6.32	0.0218	A	0.9691
1579	6.332	160.1	A	0.9691
1578	6.336	0.1135	A	0.9691
1574	6.354	0.0023	A	0.9691
1572	6.363	571.7	A	0.9691
1559	6.413	184.6	A	0.9691
1543	6.482	43.32	A	0.9691
1538	6.503	0.1263	A	0.9691
1532	6.526	4.394	A	0.9691
1529	6.541	0.011	A	0.9691
1513	6.609	300.4	A	0.9691
1513	6.61	0.154	A	0.9691
1502	6.656	68.6	A	0.9691
1500	6.668	0.2209	A	0.9691
1485	6.734	10.43	A	0.9691
1482	6.749	0.0047	A	0.9691
1479	6.763	0.0077	A	0.9691
1478	6.768	14.61	A	0.9691
1471	6.799	0.3068	A	0.9691
1471	6.8	96.21	A	0.9691
1463	6.834	0.0037	A	0.9691
1446	6.916	8.12	A	0.9691
1442	6.936	87.28	A	0.9691
1436	6.965	0	A	0.9691
1423	7.028	0.0415	A	0.9691
1419	7.047	66.16	A	0.9691
1410	7.094	0.0752	A	0.9691
1405	7.119	0.0023	A	0.9691
1392	7.185	57.25	A	0.9691
1383	7.233	52.03	A	0.9691
1370	7.297	0.8963	A	0.9691
1370	7.299	0.0002	A	0.9691
1369	7.302	339.3	A	0.9691
1367	7.315	0.0442	A	0.9691
1363	7.334	0.243	A	0.9691
1350	7.41	0.0002	A	0.9691
1349	7.415	98.94	A	0.9691
1345	7.435	0.0212	A	0.9691
1340	7.46	4.563	A	0.9691
1337	7.481	0.0073	A	0.9691
1335	7.489	4.086	A	0.9691
1325	7.547	0.0828	A	0.9691
1325	7.55	23.79	A	0.9691
1322	7.566	0.0001	A	0.9691
1316	7.597	697.6	A	0.9691
1315	7.603	0.0245	A	0.9691
1306	7.655	163.5	A	0.9691
1291	7.743	555.5	A	0.9691
1287	7.768	0.0364	A	0.9691
1286	7.775	4.87	A	0.9691
1274	7.846	59.72	A	0.9691
1270	7.872	0.0377	A	0.9691
1267	7.893	337.8	A	0.9691
1264	7.909	0.057	A	0.9691
1258	7.949	0.0026	A	0.9691
1251	7.994	524.5	A	0.9691
1243	8.045	0.0877	A	0.9691
1239	8.069	298.8	A	0.9691
1237	8.083	0.0002	A	0.9691
1227	8.148	29.46	A	0.9691
1221	8.192	0.0008	A	0.9691
1210	8.264	129.2	A	0.9691
1209	8.271	0.0295	A	0.9691
1195	8.366	0.0093	A	0.9691
1180	8.473	118.2	A	0.9691
1178	8.491	15.17	A	0.9691
1178	8.491	0.0232	A	0.9691
1170	8.546	0.6231	A	0.9691
1165	8.582	0.009	A	0.9691
1145	8.733	17.6	A	0.9691
1135	8.813	0.0308	A	0.9691
1119	8.939	8.268	A	0.9691
1117	8.951	0.0021	A	0.9691
1117	8.953	116.2	A	0.9691
1108	9.025	0.0015	A	0.9691
1104	9.054	22.85	A	0.9691
1100	9.088	0.0018	A	0.9691
1082	9.242	21.03	A	0.9691
1081	9.248	0.0104	A	0.9691
1081	9.253	0	A	0.9794
1073	9.32	0.2174	A	0.9794
1071	9.338	0.007	A	0.9794
1059	9.443	8.852	A	0.9794
1039	9.622	1.558	A	0.9794
1029	9.716	0.0002	A	0.9794
1003	9.973	13.29	A	0.9794
1001	9.99	0.0081	A	0.9794
988.2	10.12	6.869	A	0.9794
972.5	10.28	0.0823	A	0.9794
972.5	10.28	0.0019	A	0.9794
964.5	10.37	0.0279	A	0.9794
964.3	10.37	0.1982	A	0.9794
957.3	10.45	0.1291	A	0.9794
957.2	10.45	0.0362	A	0.9794
941	10.63	0.0022	A	0.9794
929.3	10.76	0.0397	A	0.9794
927.2	10.78	0.8972	A	0.9794
923.7	10.83	0.2443	A	0.9794
923.5	10.83	0.0103	A	0.9794
911.7	10.97	0.0038	A	0.9794
891.8	11.21	11.31	A	0.9794
891	11.22	0.0726	A	0.9794
890.2	11.23	0.0001	A	0.9794
877.5	11.4	0.0738	A	0.9794
877	11.4	0.0051	A	0.9794
853.6	11.71	3.145	A	0.9794
853.4	11.72	1.004	A	0.9794
853.3	11.72	3.085	A	0.9794
851.5	11.74	0.0755	A	0.9794
839.5	11.91	17.53	A	0.9794
834.6	11.98	33.14	A	0.9794
823.1	12.15	0.076	A	0.9794
819.7	12.2	28.58	A	0.9794
811.1	12.33	0.0723	A	0.9794
806.3	12.4	34.05	A	0.9794
804.7	12.43	0.4726	A	0.9794
794.3	12.59	0.0335	A	0.9794
791.4	12.64	4.89	A	0.9794
786.1	12.72	106.7	A	0.9794
784.3	12.75	0.3291	A	0.9794
782	12.79	1.069	A	0.9794
756.4	13.22	92.06	A	0.9794
756.1	13.23	1.301	A	0.9794
748.4	13.36	25.73	A	0.9794
745.8	13.41	29.05	A	0.9794
744.4	13.43	0.4506	A	0.9794
742.1	13.47	1.204	A	0.9794
732.4	13.65	0.0734	A	0.9794
728.4	13.73	0.1135	A	0.9794
727.7	13.74	16.26	A	0.9794
719.9	13.89	0.2981	A	0.9794
717.6	13.93	1.394	A	0.9794
717.3	13.94	0.0019	A	0.9794
714	14	7.204	A	0.9794
705.4	14.18	0.0582	A	0.9794
704.5	14.19	0.7127	A	0.9794
685.9	14.58	0.1274	A	0.9794
685.1	14.6	1.44	A	0.9794
681.8	14.67	0.0952	A	0.9794
676	14.79	0.1801	A	0.9794
668.9	14.95	27.35	A	0.9794
655.1	15.26	0.0127	A	0.9794
655.1	15.26	0.0497	A	0.9794
653.8	15.29	0.0219	A	0.9794
635.8	15.73	0.8763	A	0.9794
632.7	15.81	29.95	A	0.9794
623.6	16.04	0.0117	A	0.9794
622.8	16.06	0.0168	A	0.9794
620.6	16.11	0.0054	A	0.9794
613.6	16.3	5.318	A	0.9794
611.2	16.36	5.718	A	0.9794
603.4	16.57	0.01	A	0.9794
595.7	16.79	0.1398	A	0.9794
590.2	16.94	0.1476	A	0.9794
579.8	17.25	1.77	A	0.9794
579.6	17.25	0.0373	A	0.9794
572	17.48	1.164	A	0.9794
555.8	17.99	0.0426	A	0.9794
546.5	18.3	5.106	A	0.9794
540.5	18.5	16.06	A	0.9794
539.3	18.54	0.6056	A	0.9794
536.6	18.64	2.533	A	0.9794
533.3	18.75	0.1228	A	0.9794
529.8	18.87	8.299	A	0.9794
528.1	18.93	0.0496	A	0.9794
515.9	19.38	0.0077	A	0.9794
509	19.65	0.0251	A	0.9794
494.1	20.24	6.026	A	0.9794
484.1	20.66	0.8837	A	0.9794
479.8	20.84	0.1028	A	0.9794
476.2	21	3.021	A	0.9794
472.6	21.16	0.2687	A	0.9794
461.3	21.68	0.1224	A	0.9794
452.6	22.1	0.0113	A	0.9794
450.7	22.19	0.0006	A	0.9794
436.7	22.9	0.4758	A	0.9794
432.4	23.12	2.143	A	0.9794
425.3	23.51	0.0009	A	0.9794
418.8	23.88	0.747	A	0.9794
408.6	24.47	0.1674	A	0.9794
381	26.24	3.12	A	0.9794
373.1	26.8	0.6397	A	0.9794
349.4	28.62	0.0212	A	0.9794
345.5	28.95	0.0065	A	0.9794
333.9	29.95	0.0277	A	0.9794
332.8	30.05	0.1688	A	0.9794
331.6	30.16	18.66	A	0.9794
319.9	31.26	15.43	A	0.9794
312.2	32.03	0.5391	A	0.9794
309.6	32.3	1.512	A	0.9794
301.1	33.21	8.842	A	0.9794
291.4	34.31	0.0103	A	0.9794
287.1	34.84	0.0019	A	0.9794
273.8	36.52	0.0875	A	0.9794
271.3	36.86	0.0879	A	0.9794
266.3	37.55	0.0394	A	0.9794
234.9	42.58	0.2561	A	0.9794
223.6	44.72	0.669	A	0.9794
202.6	49.35	0.0067	A	0.9794
193.2	51.77	0.01	A	0.9794
175.6	56.93	0.1916	A	0.9794
155.1	64.48	0.0177	A	0.9794
142.4	70.25	2.302	A	0.9794
126.2	79.27	0.2691	A	0.9794
123.9	80.74	0.0467	A	0.9794
122.3	81.74	0.0106	A	0.9794
111.5	89.7	0.0038	A	0.9794
110.4	90.56	1.138	A	0.9794
80.74	123.9	2.002	A	0.9794
80.68	123.9	0.0601	A	0.9794
78.55	127.3	0.4929	A	0.9794
57.37	174.3	0.2929	A	0.9794
56.32	177.6	0.0165	A	0.9794
26.86	372.3	0.2691	A	0.9794
26.74	374	0.0033	A	0.9794
13.05	766.3	0.0068	A	0.9794
11.68	856.4	0.0154	A	0.9794
5.986	1671	0.0149	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