NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3146	3.178	6.189	A	0.9597
3144	3.181	17.52	A	0.9597
3129	3.195	77.37	A	0.9597
3129	3.196	26.21	A	0.9597
3122	3.203	15.51	A	0.9597
3120	3.205	29.85	A	0.9597
3119	3.206	134.9	A	0.9597
3118	3.207	23.97	A	0.9597
3112	3.213	1.016	A	0.9597
3108	3.218	9.761	A	0.9597
3106	3.22	1.347	A	0.9597
3102	3.224	5.689	A	0.9597
3102	3.224	3.152	A	0.9597
3100	3.226	2.399	A	0.9597
3100	3.226	25.23	A	0.9597
3098	3.228	1.684	A	0.9597
3097	3.229	13.05	A	0.9597
3095	3.231	10.66	A	0.9597
3086	3.24	31.43	A	0.9597
3083	3.243	47.31	A	0.9597
3081	3.245	11.66	A	0.9597
3081	3.246	5.559	A	0.9597
3078	3.249	14.45	A	0.9597
3075	3.252	10.79	A	0.9597
3074	3.253	0.6854	A	0.9597
3071	3.257	0.3485	A	0.9597
1612	6.202	0.3969	A	0.9691
1611	6.206	15.17	A	0.9691
1604	6.234	103.8	A	0.9691
1602	6.24	151.7	A	0.9691
1591	6.287	329.5	A	0.9691
1588	6.298	133.4	A	0.9691
1585	6.309	431.1	A	0.9691
1579	6.334	882.5	A	0.9691
1576	6.346	1934	A	0.9691
1574	6.353	391.9	A	0.9691
1569	6.372	1010	A	0.9691
1561	6.407	36.15	A	0.9691
1558	6.417	258.1	A	0.9691
1549	6.456	41.44	A	0.9691
1541	6.488	2.876	A	0.9691
1531	6.532	9.607	A	0.9691
1527	6.549	1.182	A	0.9691
1505	6.645	222.3	A	0.9691
1499	6.671	307.2	A	0.9691
1494	6.693	3.494	A	0.9691
1490	6.709	16.97	A	0.9691
1484	6.738	47.54	A	0.9691
1479	6.762	66.66	A	0.9691
1474	6.783	31.87	A	0.9691
1473	6.791	55.84	A	0.9691
1465	6.824	17.5	A	0.9691
1455	6.874	3.348	A	0.9691
1447	6.909	10.6	A	0.9691
1440	6.943	4.968	A	0.9691
1426	7.011	5.485	A	0.9691
1420	7.041	2.77	A	0.9691
1415	7.069	2.986	A	0.9691
1404	7.123	42.76	A	0.9691
1394	7.172	16.16	A	0.9691
1377	7.264	43.27	A	0.9691
1364	7.33	30.34	A	0.9691
1361	7.346	9.483	A	0.9691
1354	7.385	18.48	A	0.9691
1351	7.4	120.1	A	0.9691
1351	7.404	51.91	A	0.9691
1349	7.414	2.747	A	0.9691
1338	7.474	90.3	A	0.9691
1336	7.483	124.5	A	0.9691
1336	7.486	401.4	A	0.9691
1329	7.524	0.807	A	0.9691
1322	7.566	130.7	A	0.9691
1315	7.604	25.85	A	0.9691
1307	7.649	211.5	A	0.9691
1304	7.668	20.02	A	0.9691
1296	7.718	1.792	A	0.9691
1294	7.731	97.65	A	0.9691
1282	7.801	50.71	A	0.9691
1277	7.832	53.29	A	0.9691
1270	7.872	151	A	0.9691
1261	7.931	97.11	A	0.9691
1256	7.959	98.18	A	0.9691
1253	7.98	256.4	A	0.9691
1251	7.993	58.36	A	0.9691
1246	8.024	681.5	A	0.9691
1244	8.036	663.2	A	0.9691
1241	8.061	1.049	A	0.9691
1233	8.113	2503	A	0.9691
1219	8.206	31.34	A	0.9691
1205	8.298	5.164	A	0.9691
1199	8.342	1.799	A	0.9691
1195	8.368	160	A	0.9691
1180	8.474	2.038	A	0.9691
1174	8.514	35.93	A	0.9691
1171	8.543	57.29	A	0.9691
1167	8.572	29.89	A	0.9691
1147	8.715	5.035	A	0.9691
1142	8.759	152.8	A	0.9691
1121	8.917	12.2	A	0.9691
1115	8.968	42.75	A	0.9691
1112	8.991	148.2	A	0.9691
1105	9.052	303.2	A	0.9691
1095	9.129	1.923	A	0.9691
1091	9.168	0.5937	A	0.9691
1084	9.225	163.5	A	0.9691
1082	9.24	1.35	A	0.9794
1070	9.342	20.66	A	0.9794
1068	9.361	18.72	A	0.9794
1063	9.411	25.37	A	0.9794
1051	9.519	4.497	A	0.9794
1028	9.725	3.742	A	0.9794
1001	9.989	3.749	A	0.9794
999.4	10.01	35.14	A	0.9794
993.1	10.07	1.093	A	0.9794
990.6	10.1	0.2834	A	0.9794
978.4	10.22	0.0171	A	0.9794
974	10.27	0.0152	A	0.9794
961.3	10.4	0.0205	A	0.9794
960.8	10.41	0.0413	A	0.9794
954.9	10.47	0.2126	A	0.9794
954	10.48	0.0671	A	0.9794
941.1	10.63	11.38	A	0.9794
939	10.65	0.2883	A	0.9794
929.4	10.76	0.0534	A	0.9794
927	10.79	0.2408	A	0.9794
919.5	10.88	0.0219	A	0.9794
891.8	11.21	0.2827	A	0.9794
887.3	11.27	0.1067	A	0.9794
886	11.29	0.1888	A	0.9794
884.9	11.3	0.9576	A	0.9794
881.4	11.35	2.125	A	0.9794
856.9	11.67	76.06	A	0.9794
855.8	11.69	2.881	A	0.9794
852.6	11.73	0.0025	A	0.9794
841.1	11.89	11.38	A	0.9794
839	11.92	1.796	A	0.9794
834.3	11.99	33.22	A	0.9794
815	12.27	0.7131	A	0.9794
810.4	12.34	4.782	A	0.9794
809.9	12.35	5.807	A	0.9794
802.3	12.46	1.183	A	0.9794
799.1	12.51	0.1614	A	0.9794
792.8	12.61	40.82	A	0.9794
792.2	12.62	48.45	A	0.9794
786.4	12.72	3.399	A	0.9794
779	12.84	20.53	A	0.9794
769.4	13	105.2	A	0.9794
759.2	13.17	59.88	A	0.9794
755.1	13.24	85.68	A	0.9794
749.6	13.34	4.266	A	0.9794
747.9	13.37	24.85	A	0.9794
745.4	13.42	5.705	A	0.9794
744.8	13.43	7.362	A	0.9794
734	13.62	0.4174	A	0.9794
727.7	13.74	2.145	A	0.9794
726.7	13.76	2.939	A	0.9794
714.3	14	0.4347	A	0.9794
712.1	14.04	1.809	A	0.9794
702.8	14.23	2.021	A	0.9794
694.2	14.41	6.213	A	0.9794
691.7	14.46	1.278	A	0.9794
685.2	14.59	12.94	A	0.9794
681.9	14.67	0.2911	A	0.9794
677.1	14.77	109.5	A	0.9794
653.7	15.3	10.32	A	0.9794
645.3	15.5	0.1782	A	0.9794
637.7	15.68	0.3474	A	0.9794
628.2	15.92	9.472	A	0.9794
627.2	15.94	108.3	A	0.9794
619.9	16.13	0.7505	A	0.9794
617.3	16.2	0.1561	A	0.9794
614.3	16.28	8.378	A	0.9794
610.3	16.39	5.142	A	0.9794
606	16.5	2.722	A	0.9794
601.3	16.63	3.897	A	0.9794
587.5	17.02	0.9942	A	0.9794
579.6	17.25	1.044	A	0.9794
568.7	17.58	1.695	A	0.9794
556.6	17.97	1.261	A	0.9794
554.3	18.04	8.22	A	0.9794
539.7	18.53	0.1032	A	0.9794
533.6	18.74	0.9043	A	0.9794
530.2	18.86	0.4011	A	0.9794
514.5	19.44	0.2313	A	0.9794
505.6	19.78	0.2321	A	0.9794
502.7	19.89	0.8286	A	0.9794
494.4	20.23	0.6571	A	0.9794
484.4	20.64	0.5616	A	0.9794
480.8	20.8	0.1037	A	0.9794
471.8	21.19	0.0077	A	0.9794
470.4	21.26	1.064	A	0.9794
456.7	21.9	0.8333	A	0.9794
453.1	22.07	0.0837	A	0.9794
436.9	22.89	0.4614	A	0.9794
431.9	23.15	3.279	A	0.9794
425.5	23.5	1.908	A	0.9794
421.7	23.72	0.5193	A	0.9794
410.5	24.36	0.2256	A	0.9794
406.2	24.62	14.24	A	0.9794
397.4	25.17	0.1375	A	0.9794
396.3	25.23	0.1836	A	0.9794
387	25.84	2.886	A	0.9794
348.8	28.67	2.338	A	0.9794
338.7	29.52	0.2069	A	0.9794
322.7	30.99	0.7898	A	0.9794
316	31.65	0.1607	A	0.9794
314.7	31.78	5.038	A	0.9794
308.6	32.41	21.6	A	0.9794
299.9	33.35	1.158	A	0.9794
288.2	34.7	19.82	A	0.9794
284.7	35.12	2.842	A	0.9794
270.2	37	1.899	A	0.9794
267.3	37.41	8.027	A	0.9794
240.9	41.51	0.3574	A	0.9794
218.3	45.8	3.363	A	0.9794
198.2	50.45	0.9349	A	0.9794
174.8	57.21	0.0616	A	0.9794
149.3	66.97	0.2175	A	0.9794
146.7	68.15	0.5289	A	0.9794
140.3	71.28	0.3465	A	0.9794
133.1	75.12	0.1895	A	0.9794
125	80.02	2.168	A	0.9794
116.4	85.87	0.2552	A	0.9794
110.3	90.68	0.7073	A	0.9794
108.2	92.42	2.368	A	0.9794
69.99	142.9	0.0208	A	0.9794
69.27	144.4	0.0107	A	0.9794
65.52	152.6	0.5772	A	0.9794
53.26	187.8	0.0183	A	0.9794
30.88	323.9	0.1348	A	0.9794
26.26	380.8	0.051	A	0.9794
15.51	644.7	0.0541	A	0.9794
9.138	1094	0.0109	A	0.9794
7.41	1350	0.0075	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