NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3127	3.198	0.3123	A	0.9597
3121	3.204	11.43	A	0.9597
3120	3.205	19.91	A	0.9597
3119	3.206	28.36	A	0.9597
3098	3.228	11.43	A	0.9597
3097	3.229	61.05	A	0.9597
3096	3.23	139	A	0.9597
3096	3.23	126.4	A	0.9597
3095	3.231	41.95	A	0.9597
3090	3.236	14.22	A	0.9597
3088	3.238	10.22	A	0.9597
3088	3.238	8.269	A	0.9597
3088	3.239	0.0285	A	0.9597
3080	3.247	3.337	A	0.9597
3079	3.248	45.45	A	0.9597
3076	3.25	0.3568	A	0.9597
3076	3.251	9.785	A	0.9597
3075	3.252	3.986	A	0.9597
3073	3.254	3.095	A	0.9597
3063	3.264	60.95	A	0.9597
3063	3.265	16.82	A	0.9597
3059	3.269	2.308	A	0.9597
3059	3.269	105.8	A	0.9597
3047	3.282	20.81	A	0.9597
3047	3.282	3.504	A	0.9597
3045	3.284	73.73	A	0.9597
3045	3.284	49.37	A	0.9597
3043	3.286	1.93	A	0.9597
3043	3.286	52.71	A	0.9597
3039	3.291	111.6	A	0.9597
1611	6.207	19.15	A	0.9691
1611	6.208	11.44	A	0.9691
1602	6.243	21.8	A	0.9691
1602	6.243	2.415	A	0.9691
1590	6.289	12.06	A	0.9691
1589	6.292	125.8	A	0.9691
1580	6.33	20.94	A	0.9691
1579	6.332	132.2	A	0.9691
1572	6.36	141.6	A	0.9691
1571	6.366	27.15	A	0.9691
1570	6.371	1119	A	0.9691
1566	6.387	161.6	A	0.9691
1559	6.416	316.1	A	0.9691
1554	6.433	309.1	A	0.9691
1549	6.455	753.4	A	0.9691
1531	6.531	207.8	A	0.9691
1527	6.551	152.9	A	0.9691
1518	6.587	156.3	A	0.9691
1512	6.613	123.6	A	0.9691
1497	6.68	31.55	A	0.9691
1496	6.686	12.58	A	0.9691
1492	6.701	103.4	A	0.9691
1488	6.721	71.61	A	0.9691
1480	6.756	177	A	0.9691
1463	6.835	48.05	A	0.9691
1458	6.857	242.9	A	0.9691
1457	6.864	0.3253	A	0.9691
1451	6.893	6.045	A	0.9691
1447	6.911	8.818	A	0.9691
1445	6.922	77.86	A	0.9691
1435	6.968	0.2814	A	0.9691
1433	6.977	27.48	A	0.9691
1430	6.991	351	A	0.9691
1424	7.025	122.5	A	0.9691
1418	7.052	2216	A	0.9691
1406	7.112	4.309	A	0.9691
1391	7.19	185.3	A	0.9691
1380	7.246	1.012	A	0.9691
1370	7.297	2.757	A	0.9691
1366	7.323	62.14	A	0.9691
1352	7.397	97.18	A	0.9691
1344	7.442	0.0844	A	0.9691
1338	7.477	158.6	A	0.9691
1336	7.484	52.54	A	0.9691
1332	7.509	0.2944	A	0.9691
1331	7.514	111.6	A	0.9691
1324	7.552	29.03	A	0.9691
1319	7.581	229.1	A	0.9691
1317	7.592	7.397	A	0.9691
1316	7.597	7.626	A	0.9691
1310	7.636	3.415	A	0.9691
1306	7.654	8.347	A	0.9691
1301	7.687	31.37	A	0.9691
1300	7.69	741.4	A	0.9691
1292	7.739	9.741	A	0.9691
1289	7.758	111.7	A	0.9691
1287	7.77	21.28	A	0.9691
1278	7.826	20.47	A	0.9691
1273	7.856	582.3	A	0.9691
1272	7.862	96.2	A	0.9691
1250	8.003	392.5	A	0.9691
1244	8.036	121.3	A	0.9691
1243	8.047	118.6	A	0.9691
1235	8.1	6.164	A	0.9691
1227	8.148	382.4	A	0.9691
1226	8.16	564.8	A	0.9691
1219	8.204	1402	A	0.9691
1214	8.237	521.5	A	0.9691
1210	8.263	56.23	A	0.9691
1200	8.337	122.6	A	0.9691
1183	8.456	346	A	0.9691
1179	8.48	18.14	A	0.9691
1169	8.555	187.9	A	0.9691
1168	8.562	130.1	A	0.9691
1161	8.614	14.82	A	0.9691
1160	8.62	0.3522	A	0.9691
1149	8.705	16.88	A	0.9691
1144	8.745	104	A	0.9691
1127	8.876	0.2159	A	0.9691
1126	8.884	14.39	A	0.9691
1110	9.008	232.9	A	0.9691
1104	9.06	0.7437	A	0.9691
1103	9.067	26.87	A	0.9691
1102	9.074	240.3	A	0.9691
1099	9.101	4.456	A	0.9691
1090	9.178	26.45	A	0.9691
1087	9.199	88.4	A	0.9794
1068	9.361	124.7	A	0.9794
1067	9.369	161.4	A	0.9794
1062	9.415	63.73	A	0.9794
1059	9.442	7.225	A	0.9794
1056	9.469	3.82	A	0.9794
1055	9.476	606.4	A	0.9794
1030	9.705	1786	A	0.9794
1007	9.928	1603	A	0.9794
1001	9.994	1.551	A	0.9794
997.5	10.03	33.85	A	0.9794
993.7	10.06	59.2	A	0.9794
988.1	10.12	26.23	A	0.9794
974.2	10.26	5629	A	0.9794
942.6	10.61	0.0645	A	0.9794
942.3	10.61	2.279	A	0.9794
933.6	10.71	0.0183	A	0.9794
933.6	10.71	0.4156	A	0.9794
917.1	10.9	74.96	A	0.9794
909.7	10.99	2377	A	0.9794
909	11	169.9	A	0.9794
908.9	11	0.0753	A	0.9794
900.9	11.1	1.332	A	0.9794
896.8	11.15	9.491	A	0.9794
888.9	11.25	76.52	A	0.9794
887.4	11.27	0.5515	A	0.9794
887.1	11.27	3.447	A	0.9794
880	11.36	24.84	A	0.9794
860.4	11.62	2.153	A	0.9794
857	11.67	4.065	A	0.9794
848.8	11.78	68.92	A	0.9794
843.9	11.85	0.0609	A	0.9794
843.4	11.86	8.272	A	0.9794
838.3	11.93	0.1182	A	0.9794
837.7	11.94	16.54	A	0.9794
835.5	11.97	440.3	A	0.9794
829	12.06	0.002	A	0.9794
827.6	12.08	32.49	A	0.9794
820.5	12.19	38.54	A	0.9794
813.8	12.29	38.31	A	0.9794
806.9	12.39	23.58	A	0.9794
801.2	12.48	59.08	A	0.9794
790.6	12.65	228.2	A	0.9794
784.6	12.75	7.284	A	0.9794
780.1	12.82	28.52	A	0.9794
776.7	12.87	0.1255	A	0.9794
766.4	13.05	31.9	A	0.9794
764.7	13.08	3.36	A	0.9794
761.2	13.14	0.5247	A	0.9794
759.8	13.16	32.04	A	0.9794
750.7	13.32	25.67	A	0.9794
750.3	13.33	1.325	A	0.9794
743.7	13.45	121.7	A	0.9794
743.3	13.45	1.22	A	0.9794
736	13.59	17.73	A	0.9794
729.9	13.7	27.8	A	0.9794
728.4	13.73	3.649	A	0.9794
727.3	13.75	8.284	A	0.9794
726.2	13.77	24.96	A	0.9794
712.4	14.04	2.126	A	0.9794
709.5	14.09	168.3	A	0.9794
708.5	14.12	50.59	A	0.9794
708.3	14.12	1.216	A	0.9794
706.8	14.15	0.9079	A	0.9794
705.2	14.18	4.423	A	0.9794
697.7	14.33	68.83	A	0.9794
684.1	14.62	17.08	A	0.9794
681.4	14.68	42.38	A	0.9794
671.3	14.9	0.7268	A	0.9794
665.5	15.03	16.1	A	0.9794
657.5	15.21	0.07	A	0.9794
643.9	15.53	0.3117	A	0.9794
641.5	15.59	0.8699	A	0.9794
628.5	15.91	35.69	A	0.9794
626.7	15.96	0.7223	A	0.9794
619.9	16.13	0.665	A	0.9794
619.3	16.15	3.55	A	0.9794
613.9	16.29	8.382	A	0.9794
610.6	16.38	8.043	A	0.9794
610.1	16.39	130.2	A	0.9794
597.2	16.75	48.38	A	0.9794
591.4	16.91	17.03	A	0.9794
571.6	17.49	14.29	A	0.9794
560.2	17.85	81.2	A	0.9794
557	17.95	0.0052	A	0.9794
555.2	18.01	20.41	A	0.9794
554.5	18.03	0.0934	A	0.9794
542.5	18.43	0.4796	A	0.9794
541.4	18.47	8.207	A	0.9794
536.7	18.63	0.0001	A	0.9794
531.2	18.82	15.07	A	0.9794
527.5	18.96	1.81	A	0.9794
521.8	19.16	0.6711	A	0.9794
489	20.45	4.613	A	0.9794
484	20.66	4.832	A	0.9794
481.7	20.76	4.066	A	0.9794
478.6	20.9	48.82	A	0.9794
458.1	21.83	28.87	A	0.9794
454.4	22.01	12.84	A	0.9794
446.4	22.4	5.671	A	0.9794
446	22.42	8.211	A	0.9794
435.7	22.95	2.572	A	0.9794
431.4	23.18	1.182	A	0.9794
429.2	23.3	3.925	A	0.9794
424.6	23.55	5.097	A	0.9794
418	23.92	5.429	A	0.9794
412.8	24.23	0.5035	A	0.9794
401.8	24.89	18.08	A	0.9794
400.4	24.97	14.71	A	0.9794
385.4	25.95	0.0461	A	0.9794
384.4	26.02	9.67	A	0.9794
377.5	26.49	200.9	A	0.9794
348.1	28.73	0.3766	A	0.9794
336	29.76	13.1	A	0.9794
320.2	31.23	1.961	A	0.9794
316.7	31.58	2.625	A	0.9794
299.4	33.4	0.7323	A	0.9794
291.1	34.36	1.074	A	0.9794
282.6	35.39	6.744	A	0.9794
277.4	36.05	2.601	A	0.9794
274.9	36.37	0.076	A	0.9794
270	37.04	1.37	A	0.9794
236.2	42.33	0.1078	A	0.9794
226.7	44.11	36.61	A	0.9794
203.6	49.13	1.292	A	0.9794
195.8	51.08	4.717	A	0.9794
194	51.55	0.0067	A	0.9794
187.9	53.23	0.9437	A	0.9794
153.8	65	0.2203	A	0.9794
148.5	67.36	0.5032	A	0.9794
143.6	69.63	0.0125	A	0.9794
135.5	73.78	0.0599	A	0.9794
134.4	74.43	1.365	A	0.9794
122.3	81.79	1.036	A	0.9794
115.3	86.7	0.1134	A	0.9794
99.82	100.2	0.0719	A	0.9794
81.28	123	0.0566	A	0.9794
73.9	135.3	0.1095	A	0.9794
72.55	137.8	0.0133	A	0.9794
72.51	137.9	0.8161	A	0.9794
53.88	185.6	0.3517	A	0.9794
44.19	226.3	0.0189	A	0.9794
39.25	254.8	0.0058	A	0.9794
36.98	270.4	0.1084	A	0.9794
23.69	422.1	0.4856	A	0.9794
12.43	804.6	0.0005	A	0.9794
9.725	1028	0.0001	A	0.9794
8.675	1153	0.1166	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