NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.168	9.075	A	0.9597
3156	3.169	7.8	A	0.9597
3126	3.199	35.44	A	0.9597
3125	3.2	38.02	A	0.9597
3121	3.204	47.5	A	0.9597
3120	3.205	15.52	A	0.9597
3117	3.209	5.284	A	0.9597
3111	3.214	3.277	A	0.9597
3110	3.215	1.678	A	0.9597
3103	3.222	10.72	A	0.9597
3102	3.223	1.26	A	0.9597
3100	3.226	1.58	A	0.9597
3100	3.226	8.602	A	0.9597
3098	3.228	7.753	A	0.9597
3096	3.23	0.4826	A	0.9597
3095	3.231	10.12	A	0.9597
3087	3.24	13.76	A	0.9597
3086	3.241	15.28	A	0.9597
3083	3.243	19.6	A	0.9597
3081	3.246	12.87	A	0.9597
3077	3.25	5.921	A	0.9597
3075	3.252	1.538	A	0.9597
3074	3.253	0.5949	A	0.9597
3071	3.256	0.1389	A	0.9597
1613	6.201	11.49	A	0.9691
1612	6.205	0.3496	A	0.9691
1608	6.218	4.942	A	0.9691
1600	6.249	2.684	A	0.9691
1596	6.266	187.3	A	0.9691
1589	6.292	281.8	A	0.9691
1587	6.303	5.966	A	0.9691
1580	6.33	27.14	A	0.9691
1579	6.334	82.49	A	0.9691
1576	6.347	33.19	A	0.9691
1571	6.365	478.7	A	0.9691
1561	6.406	250.7	A	0.9691
1549	6.455	72.27	A	0.9691
1540	6.492	5.838	A	0.9691
1534	6.517	5.238	A	0.9691
1526	6.554	25.48	A	0.9691
1519	6.585	9.372	A	0.9691
1505	6.644	1.219	A	0.9691
1497	6.682	27.82	A	0.9691
1488	6.72	90.58	A	0.9691
1481	6.754	1.787	A	0.9691
1478	6.766	18.06	A	0.9691
1471	6.797	7.27	A	0.9691
1469	6.807	47.14	A	0.9691
1461	6.843	33.88	A	0.9691
1459	6.852	67.95	A	0.9691
1451	6.89	79.35	A	0.9691
1443	6.929	36.16	A	0.9691
1438	6.954	95.76	A	0.9691
1421	7.038	27.81	A	0.9691
1415	7.065	12.14	A	0.9691
1413	7.079	33.73	A	0.9691
1390	7.193	19.85	A	0.9691
1384	7.228	11.61	A	0.9691
1379	7.25	33.8	A	0.9691
1372	7.286	23.05	A	0.9691
1370	7.299	199.6	A	0.9691
1367	7.313	1.811	A	0.9691
1357	7.369	81.92	A	0.9691
1353	7.391	72.22	A	0.9691
1347	7.421	9.322	A	0.9691
1341	7.457	6.309	A	0.9691
1339	7.467	69.79	A	0.9691
1333	7.503	86.33	A	0.9691
1329	7.526	160.1	A	0.9691
1324	7.55	210	A	0.9691
1319	7.584	16.95	A	0.9691
1318	7.587	191	A	0.9691
1313	7.618	145	A	0.9691
1298	7.704	91.05	A	0.9691
1289	7.757	303.4	A	0.9691
1284	7.79	25.96	A	0.9691
1280	7.81	68.49	A	0.9691
1277	7.828	14.56	A	0.9691
1264	7.91	29.69	A	0.9691
1262	7.923	13.65	A	0.9691
1252	7.987	167.8	A	0.9691
1248	8.015	24.62	A	0.9691
1242	8.05	108.4	A	0.9691
1242	8.054	27.87	A	0.9691
1221	8.191	204	A	0.9691
1212	8.25	47.09	A	0.9691
1196	8.358	1.569	A	0.9691
1191	8.398	9.935	A	0.9691
1189	8.407	106.9	A	0.9691
1179	8.483	0.0835	A	0.9691
1176	8.503	27.88	A	0.9691
1169	8.555	49.71	A	0.9691
1165	8.584	8.438	A	0.9691
1158	8.634	9.973	A	0.9691
1141	8.763	16.41	A	0.9691
1127	8.871	9.166	A	0.9691
1125	8.886	24.51	A	0.9691
1116	8.957	50.43	A	0.9691
1108	9.026	0.1627	A	0.9691
1097	9.113	23.99	A	0.9691
1093	9.151	28.42	A	0.9691
1081	9.251	3.06	A	0.9691
1072	9.331	1.252	A	0.9794
1070	9.35	2.423	A	0.9794
1058	9.449	3.16	A	0.9794
1055	9.477	0.941	A	0.9794
1040	9.612	114.3	A	0.9794
1040	9.617	13.58	A	0.9794
1001	9.988	0.2733	A	0.9794
1000	9.999	1.609	A	0.9794
988	10.12	0.9517	A	0.9794
979.6	10.21	0.0155	A	0.9794
975.2	10.25	0.0054	A	0.9794
973.6	10.27	0.0485	A	0.9794
965.2	10.36	0.2553	A	0.9794
957.7	10.44	0.022	A	0.9794
944.3	10.59	0.0015	A	0.9794
935.9	10.69	0.2609	A	0.9794
929.3	10.76	0.9451	A	0.9794
926.9	10.79	1.047	A	0.9794
923.3	10.83	0.1154	A	0.9794
914.5	10.93	0.0138	A	0.9794
900.4	11.11	20.58	A	0.9794
894.7	11.18	1.126	A	0.9794
893.5	11.19	0.0641	A	0.9794
879.1	11.37	0.005	A	0.9794
862.7	11.59	33.93	A	0.9794
853.7	11.71	0.7852	A	0.9794
853.2	11.72	0.6001	A	0.9794
850.7	11.76	0.034	A	0.9794
846.1	11.82	8.033	A	0.9794
825.2	12.12	9.635	A	0.9794
819.5	12.2	0.0187	A	0.9794
814.3	12.28	38.87	A	0.9794
813.5	12.29	34.89	A	0.9794
806	12.41	39.37	A	0.9794
797.8	12.53	8.393	A	0.9794
794	12.59	0.2504	A	0.9794
784.6	12.74	26.43	A	0.9794
777.7	12.86	1.006	A	0.9794
759.4	13.17	3.45	A	0.9794
759.2	13.17	39.22	A	0.9794
755.8	13.23	19.53	A	0.9794
755	13.25	123.2	A	0.9794
746.9	13.39	6.658	A	0.9794
745	13.42	4.004	A	0.9794
742.6	13.47	18.12	A	0.9794
736.4	13.58	6.911	A	0.9794
729.1	13.72	0.0451	A	0.9794
717.8	13.93	1.737	A	0.9794
716.6	13.96	1.738	A	0.9794
712	14.05	0.0724	A	0.9794
705.6	14.17	2.606	A	0.9794
704.3	14.2	38.18	A	0.9794
682.8	14.65	3.226	A	0.9794
679.5	14.72	1.405	A	0.9794
676	14.79	0.09	A	0.9794
669	14.95	7.508	A	0.9794
664.4	15.05	0.2601	A	0.9794
658.2	15.19	1.031	A	0.9794
658.1	15.2	2.156	A	0.9794
640.8	15.6	34.73	A	0.9794
632.5	15.81	0.1728	A	0.9794
627.3	15.94	3.268	A	0.9794
627.1	15.95	2.365	A	0.9794
615.1	16.26	4.749	A	0.9794
611.6	16.35	3.264	A	0.9794
611.2	16.36	1.28	A	0.9794
607	16.47	0.0797	A	0.9794
589.7	16.96	0.1025	A	0.9794
588.6	16.99	0.1359	A	0.9794
576.9	17.33	0.0523	A	0.9794
569.4	17.56	0.2184	A	0.9794
566.7	17.64	3.526	A	0.9794
560.6	17.84	4.639	A	0.9794
547.6	18.26	0.0652	A	0.9794
541.3	18.47	4.831	A	0.9794
533.9	18.73	0.2813	A	0.9794
529.5	18.89	1.449	A	0.9794
519.8	19.24	0.8014	A	0.9794
507.5	19.71	5.479	A	0.9794
496.8	20.13	0.0316	A	0.9794
493.2	20.28	0.8309	A	0.9794
484.8	20.63	4.016	A	0.9794
477.7	20.93	0.0774	A	0.9794
473.4	21.12	0.0977	A	0.9794
466.6	21.43	0.3049	A	0.9794
462.4	21.62	0.5684	A	0.9794
454.6	22	0.0952	A	0.9794
440.3	22.71	3.251	A	0.9794
434.7	23	2.929	A	0.9794
431.9	23.15	1.525	A	0.9794
428.3	23.35	1.401	A	0.9794
397.2	25.18	3.138	A	0.9794
393.2	25.43	0.3225	A	0.9794
379.9	26.32	0.0981	A	0.9794
371.8	26.9	1.786	A	0.9794
333.3	30.01	1.68	A	0.9794
322.6	30.99	1.484	A	0.9794
316.3	31.62	13.41	A	0.9794
315	31.74	1.057	A	0.9794
308.1	32.46	0.3705	A	0.9794
298.5	33.5	0.2242	A	0.9794
295.9	33.8	4.099	A	0.9794
287.3	34.8	0.6886	A	0.9794
286.8	34.86	1.596	A	0.9794
271.1	36.89	0.1792	A	0.9794
262.5	38.1	6.775	A	0.9794
231.9	43.12	0.171	A	0.9794
221	45.24	1.913	A	0.9794
190.4	52.53	0.8643	A	0.9794
185.1	54.03	1.923	A	0.9794
174.2	57.39	0.379	A	0.9794
159.2	62.8	1.722	A	0.9794
144.3	69.28	1.215	A	0.9794
137.8	72.57	0.4731	A	0.9794
114.9	87.01	1.028	A	0.9794
109.7	91.13	0.3271	A	0.9794
98.4	101.6	1.278	A	0.9794
91.13	109.7	0.1111	A	0.9794
72.69	137.6	0.6265	A	0.9794
71.51	139.8	0.2762	A	0.9794
56.7	176.4	0.019	A	0.9794
51.79	193.1	0.6729	A	0.9794
27.09	369.2	0.1749	A	0.9794
19.18	521.3	0.0344	A	0.9794
12.55	797	0.0171	A	0.9794
5.465	1830	0.006	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