NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.171	14.8	A	0.9597
3149	3.175	8.103	A	0.9597
3148	3.177	11.53	A	0.9597
3136	3.188	0.0865	A	0.9597
3132	3.193	37.69	A	0.9597
3131	3.194	3.942	A	0.9597
3130	3.195	15.36	A	0.9597
3126	3.199	40.39	A	0.9597
3115	3.211	0.1715	A	0.9597
3113	3.212	12.52	A	0.9597
3112	3.213	3.097	A	0.9597
3111	3.215	10.69	A	0.9597
3109	3.216	9.001	A	0.9597
3109	3.217	3.759	A	0.9597
3107	3.218	1.512	A	0.9597
3105	3.22	2.05	A	0.9597
3105	3.221	26.27	A	0.9597
3104	3.222	14.92	A	0.9597
3100	3.225	4.436	A	0.9597
3096	3.23	7.715	A	0.9597
3095	3.231	4.923	A	0.9597
3095	3.231	4.672	A	0.9597
3093	3.233	1.307	A	0.9597
3092	3.234	2.119	A	0.9597
3091	3.235	1.524	A	0.9597
3088	3.239	1.517	A	0.9597
3087	3.239	3.609	A	0.9597
3084	3.242	0.1704	A	0.9597
3084	3.242	0.4318	A	0.9597
3083	3.244	1.232	A	0.9597
3081	3.246	0.0451	A	0.9597
3075	3.252	0.2607	A	0.9597
1607	6.224	0.4256	A	0.9691
1603	6.238	112.4	A	0.9691
1598	6.257	101.1	A	0.9691
1596	6.264	9.299	A	0.9691
1592	6.281	16.38	A	0.9691
1583	6.316	86.16	A	0.9691
1583	6.316	282	A	0.9691
1577	6.34	246.4	A	0.9691
1568	6.376	109.8	A	0.9691
1563	6.399	517	A	0.9691
1560	6.409	1384	A	0.9691
1558	6.419	373.7	A	0.9691
1552	6.443	1433	A	0.9691
1545	6.473	153.9	A	0.9691
1540	6.492	13.13	A	0.9691
1530	6.536	550.6	A	0.9691
1514	6.606	531.4	A	0.9691
1508	6.632	96.62	A	0.9691
1503	6.653	68.85	A	0.9691
1498	6.676	57.85	A	0.9691
1493	6.697	14.19	A	0.9691
1490	6.711	208.8	A	0.9691
1484	6.739	4.631	A	0.9691
1480	6.756	21.39	A	0.9691
1474	6.783	33.1	A	0.9691
1471	6.796	57.39	A	0.9691
1458	6.858	381.5	A	0.9691
1452	6.886	148.2	A	0.9691
1450	6.898	6.523	A	0.9691
1445	6.922	100.4	A	0.9691
1442	6.936	229.7	A	0.9691
1438	6.954	194.7	A	0.9691
1435	6.969	23.44	A	0.9691
1429	7	129.1	A	0.9691
1424	7.025	4.63	A	0.9691
1415	7.069	57.03	A	0.9691
1414	7.074	157.8	A	0.9691
1397	7.16	118.5	A	0.9691
1382	7.236	120.2	A	0.9691
1370	7.299	86.57	A	0.9691
1357	7.372	2.814	A	0.9691
1351	7.403	3.878	A	0.9691
1348	7.416	47.84	A	0.9691
1345	7.433	69.09	A	0.9691
1340	7.461	149	A	0.9691
1335	7.491	48.33	A	0.9691
1327	7.536	63.48	A	0.9691
1322	7.562	1209	A	0.9691
1322	7.565	128	A	0.9691
1320	7.576	197.1	A	0.9691
1318	7.586	87.45	A	0.9691
1315	7.604	542.7	A	0.9691
1309	7.637	2.451	A	0.9691
1306	7.66	463.7	A	0.9691
1299	7.698	17.1	A	0.9691
1292	7.74	104.1	A	0.9691
1288	7.762	694	A	0.9691
1285	7.782	12.77	A	0.9691
1277	7.834	178.7	A	0.9691
1274	7.85	176.9	A	0.9691
1263	7.917	15.37	A	0.9691
1258	7.947	158.5	A	0.9691
1250	7.998	115.3	A	0.9691
1244	8.04	803.6	A	0.9691
1242	8.054	114.3	A	0.9691
1236	8.088	20.73	A	0.9691
1229	8.136	269.2	A	0.9691
1227	8.147	6.109	A	0.9691
1222	8.184	6.26	A	0.9691
1209	8.27	72.18	A	0.9691
1203	8.313	148.5	A	0.9691
1200	8.337	113.5	A	0.9691
1187	8.425	91.7	A	0.9691
1180	8.475	49.71	A	0.9691
1178	8.485	29.57	A	0.9691
1176	8.501	1.483	A	0.9691
1174	8.518	46.2	A	0.9691
1168	8.565	99.52	A	0.9691
1151	8.691	48.5	A	0.9691
1145	8.736	167.1	A	0.9691
1131	8.84	11.87	A	0.9691
1123	8.901	1.178	A	0.9691
1119	8.937	2.229	A	0.9691
1116	8.957	1.462	A	0.9691
1108	9.029	97.36	A	0.9691
1103	9.069	41.43	A	0.9691
1080	9.258	101.5	A	0.9691
1080	9.258	1.464	A	0.9794
1076	9.298	24.56	A	0.9794
1073	9.319	34.95	A	0.9794
1066	9.378	0.6244	A	0.9794
1062	9.418	8.714	A	0.9794
1059	9.441	16.86	A	0.9794
1054	9.485	21.52	A	0.9794
1050	9.524	120	A	0.9794
1024	9.768	94.87	A	0.9794
998.6	10.01	34.33	A	0.9794
996.1	10.04	40.56	A	0.9794
994	10.06	43.78	A	0.9794
992.4	10.08	0.0071	A	0.9794
990.9	10.09	15.51	A	0.9794
989.6	10.1	0.5299	A	0.9794
987.2	10.13	1.393	A	0.9794
984.7	10.16	0.4168	A	0.9794
982.1	10.18	19.92	A	0.9794
979.1	10.21	8.881	A	0.9794
975.9	10.25	261.6	A	0.9794
970.7	10.3	0.1569	A	0.9794
963.6	10.38	0.0224	A	0.9794
946.8	10.56	1.105	A	0.9794
943.6	10.6	0.1364	A	0.9794
941.6	10.62	1.272	A	0.9794
937.2	10.67	0.3304	A	0.9794
931.1	10.74	0.2722	A	0.9794
916.4	10.91	5.824	A	0.9794
905.4	11.04	0.0587	A	0.9794
896.7	11.15	0.2092	A	0.9794
874.2	11.44	3.728	A	0.9794
869.1	11.51	2.279	A	0.9794
866.8	11.54	9.086	A	0.9794
863.1	11.59	4.47	A	0.9794
859.1	11.64	2.22	A	0.9794
858.6	11.65	4.509	A	0.9794
857.5	11.66	0.4159	A	0.9794
853.7	11.71	0.0683	A	0.9794
852.7	11.73	26.83	A	0.9794
849.3	11.77	47.48	A	0.9794
846.4	11.81	38.39	A	0.9794
845.4	11.83	1.828	A	0.9794
836.8	11.95	7.804	A	0.9794
809	12.36	1.416	A	0.9794
797.8	12.53	206.5	A	0.9794
793.9	12.6	19.87	A	0.9794
775.3	12.9	118.7	A	0.9794
773.2	12.93	58.11	A	0.9794
770.6	12.98	9.922	A	0.9794
765.7	13.06	9.346	A	0.9794
765.3	13.07	26.18	A	0.9794
762.8	13.11	5.36	A	0.9794
761.9	13.13	61.67	A	0.9794
757.8	13.2	37.33	A	0.9794
756.2	13.22	60.27	A	0.9794
754.5	13.25	51.84	A	0.9794
745	13.42	1.879	A	0.9794
741.6	13.48	1.264	A	0.9794
730.3	13.69	0.7689	A	0.9794
720	13.89	38.23	A	0.9794
716.4	13.96	3.781	A	0.9794
714.3	14	3.629	A	0.9794
711.8	14.05	4.44	A	0.9794
704.3	14.2	11.58	A	0.9794
701.9	14.25	25.09	A	0.9794
699.2	14.3	3.256	A	0.9794
698.6	14.31	60.61	A	0.9794
687.1	14.55	43.37	A	0.9794
683.2	14.64	13.61	A	0.9794
676.4	14.78	8.34	A	0.9794
674.7	14.82	21.91	A	0.9794
661.7	15.11	12.31	A	0.9794
654.1	15.29	12.16	A	0.9794
650.4	15.37	2.349	A	0.9794
647.6	15.44	34.92	A	0.9794
641.1	15.6	2.484	A	0.9794
620.7	16.11	48.96	A	0.9794
616.5	16.22	2.772	A	0.9794
610.6	16.38	19.77	A	0.9794
603	16.58	2.127	A	0.9794
602.5	16.6	12.67	A	0.9794
600.2	16.66	30.39	A	0.9794
596.2	16.77	16.55	A	0.9794
587.4	17.02	39.1	A	0.9794
569.6	17.56	0.222	A	0.9794
559.6	17.87	0.6032	A	0.9794
551.8	18.12	0.8575	A	0.9794
541.8	18.46	1.748	A	0.9794
539.2	18.55	1.892	A	0.9794
530.1	18.87	0.835	A	0.9794
523.5	19.1	4.878	A	0.9794
519	19.27	0.1808	A	0.9794
513.7	19.47	0.2079	A	0.9794
493.6	20.26	3.001	A	0.9794
488.2	20.48	3.193	A	0.9794
482.7	20.72	14.53	A	0.9794
472.3	21.17	1.025	A	0.9794
469.3	21.31	4.688	A	0.9794
460.9	21.69	5.429	A	0.9794
455.5	21.96	2.19	A	0.9794
450.8	22.18	15.92	A	0.9794
442.2	22.61	10.43	A	0.9794
435	22.99	0.4753	A	0.9794
426.1	23.47	20.42	A	0.9794
420.1	23.81	10.09	A	0.9794
418.4	23.9	4.083	A	0.9794
412.7	24.23	3.361	A	0.9794
406.7	24.59	16.92	A	0.9794
404.6	24.72	28.47	A	0.9794
400	25	23.75	A	0.9794
389.9	25.65	3.234	A	0.9794
388	25.78	33.25	A	0.9794
384.7	26	1.095	A	0.9794
363.8	27.49	1.095	A	0.9794
353.7	28.27	6.298	A	0.9794
346	28.9	2.276	A	0.9794
324.6	30.8	7.397	A	0.9794
316.3	31.62	7.67	A	0.9794
308.5	32.41	0.3177	A	0.9794
273.7	36.54	12.81	A	0.9794
267.4	37.39	7.366	A	0.9794
263.4	37.96	0.2713	A	0.9794
260.4	38.4	0.353	A	0.9794
236.9	42.2	2.703	A	0.9794
231.4	43.22	1.708	A	0.9794
213.1	46.93	0.0524	A	0.9794
203.1	49.23	2.732	A	0.9794
194.3	51.46	1.142	A	0.9794
180.3	55.46	2.708	A	0.9794
163.2	61.26	1.745	A	0.9794
156.5	63.89	2.697	A	0.9794
150.7	66.35	7.095	A	0.9794
143.5	69.67	1.339	A	0.9794
132.6	75.4	0.0317	A	0.9794
124.9	80.05	0.6126	A	0.9794
110.9	90.17	3.603	A	0.9794
106	94.34	0.0184	A	0.9794
103.9	96.22	0.0662	A	0.9794
78.4	127.6	1.81	A	0.9794
75.94	131.7	0.1213	A	0.9794
68.31	146.4	0.0817	A	0.9794
62.38	160.3	0.0259	A	0.9794
59.52	168	0.0674	A	0.9794
50.23	199.1	0.4108	A	0.9794
38.74	258.1	0.5098	A	0.9794
35.99	277.8	0.5655	A	0.9794
28.65	349	0.0598	A	0.9794
15.48	645.9	0.0444	A	0.9794
10.69	935.7	0.0377	A	0.9794
6.7	1493	0.0948	A	0.9794
6.644	1505	0.0859	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