NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3142	3.182	9.241	A	0.9597
3138	3.187	6.818	A	0.9597
3136	3.189	26.82	A	0.9597
3123	3.202	11.79	A	0.9597
3119	3.206	22.49	A	0.9597
3113	3.213	54.25	A	0.9597
3110	3.215	35.11	A	0.9597
3109	3.216	22.34	A	0.9597
3108	3.217	52.71	A	0.9597
3096	3.23	4.622	A	0.9597
3095	3.231	4.798	A	0.9597
3094	3.232	8.607	A	0.9597
3093	3.233	10.2	A	0.9597
3092	3.234	8.238	A	0.9597
3092	3.234	16.1	A	0.9597
3090	3.236	16.28	A	0.9597
3090	3.237	12.78	A	0.9597
3088	3.238	0.4315	A	0.9597
3088	3.238	6.107	A	0.9597
3074	3.253	38.17	A	0.9597
3073	3.254	45.78	A	0.9597
3073	3.254	5.354	A	0.9597
3072	3.255	39.76	A	0.9597
3064	3.263	38.19	A	0.9597
3063	3.265	20.91	A	0.9597
3062	3.266	0.4977	A	0.9597
3059	3.269	0.9179	A	0.9597
3059	3.269	0.335	A	0.9597
3059	3.269	0.6009	A	0.9597
3058	3.27	0.539	A	0.9597
1620	6.171	0.1865	A	0.9691
1616	6.187	0.6192	A	0.9691
1615	6.192	0.5259	A	0.9691
1612	6.202	0.6283	A	0.9691
1610	6.211	0.0449	A	0.9691
1606	6.229	2.547	A	0.9691
1604	6.236	5.758	A	0.9691
1599	6.252	2.823	A	0.9691
1599	6.254	9.313	A	0.9691
1597	6.262	6.473	A	0.9691
1591	6.285	10.64	A	0.9691
1587	6.303	7.338	A	0.9691
1584	6.315	0.1657	A	0.9691
1581	6.327	0.4574	A	0.9691
1578	6.338	0.0253	A	0.9691
1573	6.359	0.3233	A	0.9691
1561	6.407	2.172	A	0.9691
1543	6.479	14.03	A	0.9691
1539	6.496	4.046	A	0.9691
1522	6.569	19.42	A	0.9691
1506	6.64	36.02	A	0.9691
1503	6.654	36.45	A	0.9691
1495	6.688	0.4414	A	0.9691
1494	6.695	2.149	A	0.9691
1490	6.711	0.7421	A	0.9691
1475	6.778	11.62	A	0.9691
1470	6.804	2.73	A	0.9691
1468	6.81	6.549	A	0.9691
1456	6.866	4.52	A	0.9691
1453	6.883	8.845	A	0.9691
1449	6.902	3.705	A	0.9691
1447	6.91	4.802	A	0.9691
1445	6.921	14.19	A	0.9691
1436	6.962	64.01	A	0.9691
1420	7.04	0.9542	A	0.9691
1416	7.062	2.133	A	0.9691
1401	7.136	12.45	A	0.9691
1395	7.167	21.73	A	0.9691
1384	7.225	56.79	A	0.9691
1372	7.29	23.97	A	0.9691
1360	7.355	4.13	A	0.9691
1344	7.44	3.684	A	0.9691
1342	7.452	2.668	A	0.9691
1341	7.459	0.6784	A	0.9691
1336	7.485	0.117	A	0.9691
1334	7.496	0.1065	A	0.9691
1332	7.507	0.192	A	0.9691
1328	7.531	1.737	A	0.9691
1326	7.541	0.1092	A	0.9691
1324	7.553	1.032	A	0.9691
1319	7.584	2.211	A	0.9691
1314	7.611	0.8666	A	0.9691
1312	7.623	0.2678	A	0.9691
1311	7.628	1.306	A	0.9691
1304	7.668	16.98	A	0.9691
1303	7.676	1.917	A	0.9691
1292	7.74	1.083	A	0.9691
1288	7.767	0.1532	A	0.9691
1283	7.796	1.126	A	0.9691
1275	7.845	2.279	A	0.9691
1265	7.905	0.1663	A	0.9691
1261	7.927	1.797	A	0.9691
1254	7.977	3	A	0.9691
1243	8.047	0.7641	A	0.9691
1240	8.063	1.234	A	0.9691
1233	8.113	0.4898	A	0.9691
1226	8.154	0.1625	A	0.9691
1222	8.182	3.44	A	0.9691
1217	8.22	2.125	A	0.9691
1211	8.258	0.5047	A	0.9691
1207	8.287	1.15	A	0.9691
1199	8.341	1.277	A	0.9691
1192	8.388	0.0265	A	0.9691
1176	8.504	2.512	A	0.9691
1174	8.519	1.239	A	0.9691
1171	8.538	0.7069	A	0.9691
1166	8.577	0.0142	A	0.9691
1164	8.59	0.2056	A	0.9691
1153	8.676	1.297	A	0.9691
1131	8.838	1.86	A	0.9691
1130	8.851	0.3271	A	0.9691
1123	8.908	1.151	A	0.9691
1117	8.951	2.204	A	0.9691
1114	8.98	1.31	A	0.9691
1107	9.031	0.0034	A	0.9691
1099	9.097	0.3456	A	0.9691
1093	9.15	0.2307	A	0.9691
1081	9.252	3.138	A	0.9691
1076	9.296	2.324	A	0.9794
1072	9.324	7.556	A	0.9794
1070	9.349	0.1884	A	0.9794
1064	9.398	3.47	A	0.9794
1063	9.407	1.161	A	0.9794
1058	9.451	2.067	A	0.9794
1031	9.702	1.456	A	0.9794
1009	9.91	0.2736	A	0.9794
1007	9.933	2.117	A	0.9794
1002	9.977	0.7387	A	0.9794
997.2	10.03	0.1866	A	0.9794
991.2	10.09	0.335	A	0.9794
959.1	10.43	0.0004	A	0.9794
956.6	10.45	0.0141	A	0.9794
955.2	10.47	0.0137	A	0.9794
953	10.49	0.0021	A	0.9794
946	10.57	0.5237	A	0.9794
939.5	10.64	0.0425	A	0.9794
933.3	10.72	0.2148	A	0.9794
926.4	10.79	0.0672	A	0.9794
920.4	10.87	2.117	A	0.9794
914.8	10.93	1.44	A	0.9794
913.7	10.94	0.0949	A	0.9794
906.6	11.03	0.1658	A	0.9794
881.3	11.35	0.9697	A	0.9794
879.9	11.36	0.8055	A	0.9794
871.3	11.48	0.6121	A	0.9794
870.5	11.49	0.2963	A	0.9794
859.1	11.64	1.988	A	0.9794
858	11.66	0.4861	A	0.9794
855.6	11.69	0.7001	A	0.9794
853.6	11.71	3.212	A	0.9794
852.4	11.73	5.425	A	0.9794
850.1	11.76	0.7695	A	0.9794
846.2	11.82	0.612	A	0.9794
845.2	11.83	2.467	A	0.9794
834.7	11.98	17.95	A	0.9794
829.7	12.05	2.477	A	0.9794
821.4	12.17	1.377	A	0.9794
811.3	12.33	20.04	A	0.9794
803.9	12.44	2.365	A	0.9794
802.2	12.47	1.531	A	0.9794
796.4	12.56	1.008	A	0.9794
783.1	12.77	3.447	A	0.9794
780.5	12.81	62.86	A	0.9794
773.7	12.93	3.228	A	0.9794
761.8	13.13	1.799	A	0.9794
756.4	13.22	2.684	A	0.9794
755.6	13.23	6.595	A	0.9794
754.3	13.26	88.01	A	0.9794
753.2	13.28	50.18	A	0.9794
751.2	13.31	0.2499	A	0.9794
744.4	13.43	28.87	A	0.9794
741.8	13.48	7.985	A	0.9794
736.3	13.58	0.505	A	0.9794
734.5	13.62	0.4823	A	0.9794
731	13.68	0.6722	A	0.9794
727.8	13.74	0.8544	A	0.9794
723.2	13.83	0.1809	A	0.9794
718.6	13.92	9.164	A	0.9794
711.7	14.05	7.188	A	0.9794
705	14.18	0.1104	A	0.9794
702.4	14.24	1.82	A	0.9794
693.5	14.42	0.2122	A	0.9794
692.8	14.43	0.591	A	0.9794
689.1	14.51	0.5245	A	0.9794
683.1	14.64	1.07	A	0.9794
666.3	15.01	0.5743	A	0.9794
661.4	15.12	0.0512	A	0.9794
651.9	15.34	2.607	A	0.9794
648.6	15.42	2.784	A	0.9794
638.4	15.67	0.3473	A	0.9794
636.6	15.71	0.5931	A	0.9794
629.2	15.89	0.6441	A	0.9794
622.7	16.06	6.828	A	0.9794
620	16.13	4.29	A	0.9794
617.8	16.19	3.491	A	0.9794
604.4	16.55	0.1961	A	0.9794
596	16.78	0.2546	A	0.9794
590.6	16.93	0.4345	A	0.9794
589.2	16.97	0.1495	A	0.9794
570.6	17.53	3.249	A	0.9794
559.4	17.88	0.2477	A	0.9794
555.2	18.01	0.0133	A	0.9794
554	18.05	3.157	A	0.9794
550.5	18.17	5.174	A	0.9794
541.4	18.47	0.276	A	0.9794
535.2	18.68	0.8342	A	0.9794
525.4	19.03	1.816	A	0.9794
522.2	19.15	2.51	A	0.9794
520.3	19.22	0.9736	A	0.9794
500.9	19.96	11.75	A	0.9794
488.4	20.47	0.6406	A	0.9794
483.8	20.67	3.721	A	0.9794
475.1	21.05	0.186	A	0.9794
473	21.14	0.6113	A	0.9794
464.3	21.54	0.876	A	0.9794
447.2	22.36	1.66	A	0.9794
445.6	22.44	0.2385	A	0.9794
445	22.47	0.3022	A	0.9794
441.9	22.63	0.8426	A	0.9794
431.5	23.18	1.652	A	0.9794
427.5	23.39	0.5824	A	0.9794
424.1	23.58	0.2537	A	0.9794
414	24.15	0.6017	A	0.9794
405.3	24.67	0.3354	A	0.9794
405	24.69	0.9575	A	0.9794
401.5	24.91	0.5857	A	0.9794
371.8	26.9	0.2888	A	0.9794
357	28.01	0.4693	A	0.9794
343.8	29.08	0.0221	A	0.9794
331.1	30.2	0.1836	A	0.9794
323.5	30.92	0.2606	A	0.9794
312.9	31.96	0.3292	A	0.9794
308.5	32.41	0.4534	A	0.9794
303.4	32.96	0.4673	A	0.9794
294.7	33.93	0.3657	A	0.9794
276.6	36.16	0.0547	A	0.9794
268.9	37.19	0.0643	A	0.9794
264.8	37.77	0.1298	A	0.9794
246.3	40.6	0.0589	A	0.9794
238.5	41.93	0.4354	A	0.9794
211.6	47.25	0.2329	A	0.9794
205.4	48.7	0.2401	A	0.9794
194.2	51.5	0.229	A	0.9794
182	54.95	0.3116	A	0.9794
166.5	60.06	0.1413	A	0.9794
155.8	64.19	0.3516	A	0.9794
140.4	71.23	0.0712	A	0.9794
137.6	72.66	0.1341	A	0.9794
120.6	82.89	0.0977	A	0.9794
114.5	87.37	0.0546	A	0.9794
111.6	89.59	0.4865	A	0.9794
100.4	99.57	0.7325	A	0.9794
83.92	119.2	0.0138	A	0.9794
79.45	125.9	0.0747	A	0.9794
70.19	142.5	0.0397	A	0.9794
60.84	164.4	0.1731	A	0.9794
56.4	177.3	0.1945	A	0.9794
41.78	239.4	0.225	A	0.9794
37.86	264.1	0.1957	A	0.9794
33.77	296.1	0.0066	A	0.9794
18.93	528.2	0.0116	A	0.9794
11.11	899.8	0.0014	A	0.9794
7.345	1362	0.0005	A	0.9794
5.388	1856	0.0018	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