NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3103	3.222	30.5	A'	0.9597
3099	3.226	12.2	A'	0.9597
3099	3.227	25.7	A'	0.9597
3097	3.229	22	A'	0.9597
3086	3.241	5.49	A'	0.9597
3079	3.248	55.6	A'	0.9597
3076	3.251	48.6	A'	0.9597
3075	3.252	5.7	A'	0.9597
3074	3.253	0.387	A'	0.9597
3073	3.254	9.35	A'	0.9597
3066	3.261	32	A'	0.9597
3061	3.267	20.5	A'	0.9597
3055	3.273	12.8	A'	0.9597
3055	3.274	18	A'	0.9597
3054	3.275	6.15	A'	0.9597
3053	3.275	6.75	A'	0.9597
3053	3.275	1.77	A'	0.9597
3050	3.279	1.03	A'	0.9597
3049	3.28	5.16	A'	0.9597
3045	3.284	6.93	A'	0.9597
1633	6.122	2.22	A'	0.9691
1625	6.153	1.54	A'	0.9691
1622	6.165	0.585	A'	0.9691
1617	6.185	0.1	A'	0.9691
1613	6.2	3.58	A'	0.9691
1602	6.243	15.3	A'	0.9691
1595	6.268	0.491	A'	0.9691
1589	6.294	5.71	A'	0.9691
1559	6.415	0.345	A'	0.9691
1556	6.428	6.95	A'	0.9691
1541	6.488	1.05	A'	0.9691
1523	6.565	4.67	A'	0.9691
1494	6.695	7.09	A'	0.9691
1484	6.737	2.3	A'	0.9691
1478	6.765	1.22	A'	0.9691
1463	6.835	0.316	A'	0.9691
1448	6.908	0.326	A'	0.9691
1437	6.958	4.07	A'	0.9691
1433	6.978	3.09	A'	0.9691
1427	7.01	5.8	A'	0.9691
1425	7.02	4.27	A'	0.9691
1397	7.159	0.155	A'	0.9691
1392	7.184	0.233	A'	0.9691
1372	7.289	0.463	A'	0.9691
1364	7.334	0.275	A'	0.9691
1360	7.353	9.41	A'	0.9691
1359	7.36	7.89	A'	0.9691
1351	7.404	0.0469	A'	0.9691
1331	7.512	0.398	A'	0.9691
1323	7.557	0.782	A'	0.9691
1311	7.63	0.536	A'	0.9691
1287	7.77	0.661	A'	0.9691
1279	7.819	0.394	A'	0.9691
1276	7.836	0.926	A'	0.9691
1262	7.925	0.614	A'	0.9691
1259	7.945	0.135	A'	0.9691
1251	7.992	20.4	A'	0.9691
1226	8.156	0.701	A'	0.9691
1217	8.217	0.223	A'	0.9691
1215	8.233	3.85	A'	0.9691
1209	8.269	14.4	A'	0.9691
1197	8.356	4.56	A'	0.9691
1182	8.459	1.69	A'	0.9691
1172	8.532	0.116	A'	0.9691
1168	8.565	0.964	A'	0.9691
1164	8.591	1.16	A'	0.9691
1157	8.641	4.02	A'	0.9691
1148	8.709	2.21	A'	0.9691
1142	8.759	0.291	A'	0.9691
1129	8.856	2.09	A'	0.9691
1086	9.209	0.519	A'	0.9691
1081	9.254	0.363	A'	0.9794
1046	9.561	3.99	A'	0.9794
1029	9.714	0.445	A'	0.9794
1020	9.802	2.29	A'	0.9794
981.5	10.19	0.109	A'	0.9794
969.5	10.31	0.0049	A"	0.9794
965.9	10.35	0.0719	A"	0.9794
945.7	10.57	0.0649	A"	0.9794
942.4	10.61	0.933	A"	0.9794
937.7	10.66	1.73	A"	0.9794
935.8	10.69	0.294	A"	0.9794
931	10.74	0.281	A"	0.9794
921.5	10.85	3.16	A"	0.9794
919.9	10.87	4.69	A'	0.9794
892.9	11.2	4.87	A"	0.9794
892.1	11.21	8.85	A'	0.9794
880.1	11.36	2.82	A'	0.9794
875.1	11.43	8.67	A"	0.9794
866.9	11.54	84.9	A"	0.9794
864	11.57	1.03	A'	0.9794
859.9	11.63	5.16	A"	0.9794
855.4	11.69	8.32	A"	0.9794
845.9	11.82	0.271	A'	0.9794
841.1	11.89	1.84	A"	0.9794
820.2	12.19	15.2	A"	0.9794
811.6	12.32	7.9	A"	0.9794
805.7	12.41	0.103	A"	0.9794
800.5	12.49	2.32	A'	0.9794
797.8	12.53	10.6	A"	0.9794
788.4	12.68	1.88	A'	0.9794
777.6	12.86	0.0381	A"	0.9794
765.5	13.06	0.0924	A"	0.9794
755.7	13.23	0.257	A"	0.9794
750.7	13.32	45.8	A"	0.9794
743.7	13.45	18.7	A"	0.9794
735.6	13.59	2.25	A'	0.9794
725	13.79	0.369	A"	0.9794
718.4	13.92	5.12	A'	0.9794
710.5	14.07	15.2	A"	0.9794
706	14.16	31.4	A'	0.9794
691.9	14.45	5.15	A'	0.9794
670.6	14.91	7.06	A'	0.9794
654.8	15.27	0.586	A"	0.9794
623.1	16.05	4	A'	0.9794
610	16.39	0.51	A"	0.9794
599.4	16.68	3.99	A'	0.9794
592.2	16.89	1.39	A"	0.9794
567.2	17.63	0.285	A'	0.9794
564.6	17.71	0.154	A"	0.9794
552	18.11	1.32	A'	0.9794
541.5	18.47	1.81	A'	0.9794
536.3	18.65	0.0306	A"	0.9794
522.8	19.13	0.0247	A"	0.9794
510.8	19.58	1.09	A'	0.9794
497.2	20.11	0.236	A'	0.9794
493.3	20.27	1.19	A"	0.9794
482.1	20.74	10.6	A'	0.9794
479.3	20.86	0.0091	A"	0.9794
471.1	21.23	7.78	A"	0.9794
450.3	22.21	12	A'	0.9794
442.3	22.61	2.27	A'	0.9794
428.4	23.34	5.8	A"	0.9794
407.7	24.53	0.645	A'	0.9794
406.4	24.6	0.0149	A"	0.9794
376.6	26.55	0.0913	A"	0.9794
359.4	27.83	0.132	A'	0.9794
359.2	27.84	0.029	A"	0.9794
308.6	32.41	2.7	A'	0.9794
295.9	33.8	0.598	A"	0.9794
285.1	35.08	0.105	A"	0.9794
248.9	40.18	0.893	A"	0.9794
241.1	41.47	0.397	A'	0.9794
222.6	44.93	0.154	A"	0.9794
201.5	49.63	2.28	A"	0.9794
162.1	61.68	0.004	A'	0.9794
158.4	63.13	0.0003	A"	0.9794
145.8	68.58	0.0034	A'	0.9794
138.4	72.23	0.571	A"	0.9794
102.7	97.36	0.0014	A"	0.9794
96.58	103.5	0.295	A"	0.9794
68.02	147	0.0236	A"	0.9794
62.91	159	0.127	A'	0.9794
40.73	245.5	0.0005	A"	0.9794
30.24	330.7	0.0126	A"	0.9794
16.43	608.5	0.0554	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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