NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3145	3.18	11.28	A	0.9597
3134	3.191	14.61	A	0.9597
3123	3.202	10.95	A	0.9597
3114	3.211	61.75	A	0.9597
3110	3.215	33.07	A	0.9597
3110	3.216	34.8	A	0.9597
3109	3.216	32.7	A	0.9597
3109	3.217	39.25	A	0.9597
3106	3.219	3.859	A	0.9597
3097	3.229	16.47	A	0.9597
3095	3.231	3.683	A	0.9597
3094	3.233	5.003	A	0.9597
3093	3.233	12.39	A	0.9597
3092	3.234	0.9682	A	0.9597
3090	3.236	0.3785	A	0.9597
3089	3.237	5.055	A	0.9597
3088	3.238	2.462	A	0.9597
3084	3.243	1.69	A	0.9597
3083	3.244	7.871	A	0.9597
3073	3.254	28.97	A	0.9597
3073	3.254	44.12	A	0.9597
3073	3.255	52.56	A	0.9597
3063	3.265	20.92	A	0.9597
3063	3.265	22.43	A	0.9597
3063	3.265	10.37	A	0.9597
3059	3.269	1.316	A	0.9597
3059	3.269	0.6625	A	0.9597
3059	3.27	0.5807	A	0.9597
1616	6.189	0.4274	A	0.9691
1616	6.19	0.2621	A	0.9691
1615	6.192	0.1415	A	0.9691
1612	6.202	0.1092	A	0.9691
1608	6.221	0.3704	A	0.9691
1603	6.238	11.68	A	0.9691
1603	6.239	1.269	A	0.9691
1601	6.245	9.632	A	0.9691
1597	6.261	9.79	A	0.9691
1593	6.277	0.6012	A	0.9691
1590	6.288	0.0408	A	0.9691
1589	6.292	0.623	A	0.9691
1585	6.308	6.084	A	0.9691
1581	6.326	1.206	A	0.9691
1574	6.355	0.9624	A	0.9691
1561	6.404	3.391	A	0.9691
1557	6.424	10.76	A	0.9691
1546	6.47	13.59	A	0.9691
1540	6.495	8.44	A	0.9691
1518	6.586	1.011	A	0.9691
1508	6.63	5.943	A	0.9691
1497	6.681	8.691	A	0.9691
1494	6.691	0.2381	A	0.9691
1490	6.709	12.38	A	0.9691
1480	6.758	8.627	A	0.9691
1477	6.771	0.9701	A	0.9691
1475	6.782	28.47	A	0.9691
1467	6.815	13.47	A	0.9691
1462	6.84	0.4505	A	0.9691
1460	6.849	1.001	A	0.9691
1445	6.919	10.99	A	0.9691
1438	6.952	78.58	A	0.9691
1434	6.974	23.76	A	0.9691
1421	7.037	6.992	A	0.9691
1415	7.069	5.176	A	0.9691
1408	7.104	2.395	A	0.9691
1392	7.183	1.693	A	0.9691
1385	7.221	23.64	A	0.9691
1379	7.253	20.2	A	0.9691
1370	7.298	15.62	A	0.9691
1361	7.347	11.18	A	0.9691
1356	7.374	2.498	A	0.9691
1353	7.391	0.925	A	0.9691
1345	7.438	1.122	A	0.9691
1343	7.446	0.2997	A	0.9691
1337	7.481	2.058	A	0.9691
1334	7.497	0.0941	A	0.9691
1332	7.509	2.922	A	0.9691
1330	7.516	2.385	A	0.9691
1326	7.542	3.381	A	0.9691
1322	7.565	4.904	A	0.9691
1319	7.584	1.8	A	0.9691
1308	7.642	0.7663	A	0.9691
1305	7.664	0.081	A	0.9691
1300	7.692	0.3481	A	0.9691
1297	7.708	2.165	A	0.9691
1297	7.71	3.864	A	0.9691
1280	7.811	0.7369	A	0.9691
1277	7.833	0.5967	A	0.9691
1270	7.874	0.7264	A	0.9691
1262	7.924	1.16	A	0.9691
1260	7.936	0.0585	A	0.9691
1255	7.967	5.301	A	0.9691
1253	7.98	9.559	A	0.9691
1252	7.99	3.059	A	0.9691
1240	8.063	2.765	A	0.9691
1236	8.093	2.054	A	0.9691
1234	8.106	7.331	A	0.9691
1220	8.194	1.748	A	0.9691
1215	8.233	1.39	A	0.9691
1196	8.361	0.0415	A	0.9691
1195	8.37	0.0275	A	0.9691
1179	8.481	0.1434	A	0.9691
1174	8.516	3.409	A	0.9691
1170	8.547	3.473	A	0.9691
1170	8.549	1.211	A	0.9691
1166	8.577	0.1614	A	0.9691
1154	8.665	0.3904	A	0.9691
1144	8.738	0.4369	A	0.9691
1135	8.808	0.194	A	0.9691
1132	8.831	0.394	A	0.9691
1118	8.941	3.163	A	0.9691
1113	8.989	0.6688	A	0.9691
1106	9.043	2.407	A	0.9691
1098	9.111	0.6413	A	0.9691
1094	9.137	1.646	A	0.9691
1084	9.227	0.0559	A	0.9794
1081	9.251	0.2378	A	0.9691
1077	9.285	2.271	A	0.9794
1069	9.357	3.06	A	0.9794
1067	9.374	3.409	A	0.9794
1060	9.433	4.551	A	0.9794
1046	9.557	1.389	A	0.9794
1032	9.69	0.7665	A	0.9794
1007	9.927	0.9633	A	0.9794
1006	9.937	0.1239	A	0.9794
996.6	10.03	0.7926	A	0.9794
991.1	10.09	0.1032	A	0.9794
958.7	10.43	0.0035	A	0.9794
957.7	10.44	0.0025	A	0.9794
956.4	10.46	0.0047	A	0.9794
941.5	10.62	0.2971	A	0.9794
941.4	10.62	0.6279	A	0.9794
940.6	10.63	0.1942	A	0.9794
940.2	10.64	0.227	A	0.9794
924.1	10.82	0.3714	A	0.9794
915.9	10.92	0.0474	A	0.9794
914.2	10.94	0.8055	A	0.9794
907.8	11.02	0.403	A	0.9794
907	11.03	0.4334	A	0.9794
896.6	11.15	0.3113	A	0.9794
895.1	11.17	1.131	A	0.9794
875.3	11.42	0.2548	A	0.9794
872.7	11.46	1.64	A	0.9794
864.6	11.57	0.1771	A	0.9794
854.5	11.7	2.843	A	0.9794
852.6	11.73	0.274	A	0.9794
849.5	11.77	3.471	A	0.9794
845.6	11.83	0.0123	A	0.9794
843.3	11.86	0.4329	A	0.9794
837.1	11.95	23.82	A	0.9794
821.4	12.17	4.115	A	0.9794
818.6	12.22	0.3625	A	0.9794
810.4	12.34	0.0522	A	0.9794
806	12.41	1.845	A	0.9794
805.9	12.41	0.8881	A	0.9794
799.6	12.51	25.8	A	0.9794
798.7	12.52	1.316	A	0.9794
790.7	12.65	57.07	A	0.9794
788.9	12.68	5.109	A	0.9794
782.5	12.78	0.5161	A	0.9794
775.5	12.9	0.1632	A	0.9794
764.4	13.08	3.64	A	0.9794
758.3	13.19	5.509	A	0.9794
755	13.24	40.81	A	0.9794
753.5	13.27	101.5	A	0.9794
753.1	13.28	8.535	A	0.9794
751.8	13.3	4.299	A	0.9794
744.1	13.44	2.033	A	0.9794
740.8	13.5	21.19	A	0.9794
734.9	13.61	4.316	A	0.9794
734	13.62	1.316	A	0.9794
732.8	13.65	4.362	A	0.9794
729	13.72	0.3892	A	0.9794
715.2	13.98	0.1354	A	0.9794
709	14.11	0.7408	A	0.9794
704.5	14.19	0.8178	A	0.9794
702.2	14.24	3.424	A	0.9794
696	14.37	1.989	A	0.9794
687.5	14.54	0.1762	A	0.9794
674.6	14.82	5.109	A	0.9794
662.5	15.09	1.804	A	0.9794
656.7	15.23	0.5734	A	0.9794
654.4	15.28	0.1115	A	0.9794
653.9	15.29	0.869	A	0.9794
648.8	15.41	1.118	A	0.9794
631	15.85	9.596	A	0.9794
628	15.92	3.655	A	0.9794
619.9	16.13	0.2335	A	0.9794
617.4	16.2	6.212	A	0.9794
615.7	16.24	0.5131	A	0.9794
614.7	16.27	1.273	A	0.9794
608.5	16.43	1.777	A	0.9794
602.3	16.6	0.6219	A	0.9794
597.3	16.74	5.449	A	0.9794
589.1	16.97	0.3095	A	0.9794
578.4	17.29	1.341	A	0.9794
573.2	17.45	0.2863	A	0.9794
567.8	17.61	1.141	A	0.9794
564.5	17.71	4.919	A	0.9794
550.7	18.16	0.132	A	0.9794
541.4	18.47	1.355	A	0.9794
535.4	18.68	3.16	A	0.9794
521.7	19.17	4.182	A	0.9794
517.7	19.32	1.138	A	0.9794
513.6	19.47	4.573	A	0.9794
508.3	19.67	0.5621	A	0.9794
503.3	19.87	1.041	A	0.9794
491.7	20.34	0.0546	A	0.9794
482.5	20.73	0.2996	A	0.9794
473.4	21.12	6.107	A	0.9794
470.1	21.27	0.596	A	0.9794
462.1	21.64	1.204	A	0.9794
460.7	21.7	2.59	A	0.9794
452.5	22.1	1.276	A	0.9794
447.6	22.34	1.416	A	0.9794
441.4	22.66	1.28	A	0.9794
430.3	23.24	0.3255	A	0.9794
421.7	23.72	1.385	A	0.9794
419.4	23.84	0.0959	A	0.9794
398.7	25.08	0.6043	A	0.9794
396.9	25.19	0.3071	A	0.9794
386.7	25.86	0.0725	A	0.9794
373.7	26.76	0.3211	A	0.9794
363.2	27.53	0.1119	A	0.9794
343.8	29.09	0.8595	A	0.9794
340.8	29.35	0.8001	A	0.9794
336.3	29.74	0.3914	A	0.9794
328.2	30.47	0.0155	A	0.9794
310.8	32.18	0.1001	A	0.9794
305.5	32.73	0.0076	A	0.9794
299.8	33.36	0.3095	A	0.9794
297.3	33.64	0.2615	A	0.9794
276.2	36.21	0.046	A	0.9794
270.6	36.95	0.0343	A	0.9794
260.7	38.36	0.1509	A	0.9794
258	38.76	0.1835	A	0.9794
232.2	43.06	0.0471	A	0.9794
212.5	47.07	0.0227	A	0.9794
189.7	52.71	0.1632	A	0.9794
178.6	56	0.1948	A	0.9794
168.9	59.22	0.085	A	0.9794
149.6	66.86	0.8084	A	0.9794
148.3	67.42	0.1698	A	0.9794
136.9	73.05	1.042	A	0.9794
127.3	78.57	0.0619	A	0.9794
125	80	0.1289	A	0.9794
113.3	88.29	0.5738	A	0.9794
108.5	92.17	0.6507	A	0.9794
88.22	113.4	0.2068	A	0.9794
76.5	130.7	0.1815	A	0.9794
71.22	140.4	0.0054	A	0.9794
65.55	152.6	0.0753	A	0.9794
51.21	195.3	0.1166	A	0.9794
45.74	218.6	0.0917	A	0.9794
30.14	331.8	0.05	A	0.9794
26.07	383.6	0.0379	A	0.9794
13.25	754.8	0.0322	A	0.9794
9.651	1036	0.0005	A	0.9794
7.763	1288	0.0014	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