NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3109	3.216	49.8	A'	0.9597
3102	3.224	3.19	A'	0.9597
3102	3.224	39.5	A'	0.9597
3089	3.237	0.045	A'	0.9597
3089	3.238	25.5	A'	0.9597
3081	3.246	0.498	A'	0.9597
3079	3.248	0.803	A'	0.9597
3077	3.25	36.8	A'	0.9597
3073	3.254	38.8	A'	0.9597
3071	3.256	45	A'	0.9597
3069	3.259	29.8	A'	0.9597
3067	3.261	40.5	A'	0.9597
3060	3.268	6.93	A'	0.9597
3059	3.27	0.422	A'	0.9597
3058	3.27	0.717	A'	0.9597
3051	3.278	2.91	A'	0.9597
3049	3.279	18.7	A'	0.9597
3047	3.281	0.811	A'	0.9597
3046	3.283	13.6	A'	0.9597
3045	3.285	1.13	A'	0.9597
1631	6.132	2.91	A'	0.9691
1624	6.159	0.137	A'	0.9691
1618	6.18	0.574	A'	0.9691
1610	6.212	1.04	A'	0.9691
1607	6.221	0.392	A'	0.9691
1601	6.245	0.663	A'	0.9691
1587	6.301	0.0394	A'	0.9691
1570	6.369	0.0049	A'	0.9691
1567	6.38	0.396	A'	0.9691
1558	6.417	1.88	A'	0.9691
1543	6.479	0.473	A'	0.9691
1521	6.576	10.3	A'	0.9691
1498	6.676	10.6	A'	0.9691
1495	6.69	17.1	A'	0.9691
1488	6.72	7.92	A'	0.9691
1458	6.857	12	A'	0.9691
1450	6.896	10.6	A'	0.9691
1449	6.9	7.54	A'	0.9691
1431	6.986	9.88	A'	0.9691
1427	7.007	19.4	A'	0.9691
1419	7.046	6.65	A'	0.9691
1406	7.114	2.04	A'	0.9691
1401	7.136	4.4	A'	0.9691
1385	7.222	1.64	A'	0.9691
1347	7.426	2.33	A'	0.9691
1333	7.5	2.41	A'	0.9691
1324	7.554	0.52	A'	0.9691
1319	7.579	0.505	A'	0.9691
1316	7.6	0.559	A'	0.9691
1304	7.668	1.24	A'	0.9691
1295	7.722	0.499	A'	0.9691
1290	7.749	2.57	A'	0.9691
1287	7.772	1.96	A'	0.9691
1278	7.824	4.01	A'	0.9691
1254	7.976	2.39	A'	0.9691
1246	8.029	6.98	A'	0.9691
1241	8.058	0.869	A'	0.9691
1239	8.069	0.596	A'	0.9691
1235	8.098	0.416	A'	0.9691
1219	8.207	0.491	A'	0.9691
1211	8.26	0.853	A'	0.9691
1194	8.377	0.329	A'	0.9691
1182	8.463	0.547	A'	0.9691
1176	8.506	0.562	A'	0.9691
1165	8.582	0.576	A'	0.9691
1163	8.602	2.09	A'	0.9691
1152	8.682	1.97	A'	0.9691
1143	8.749	0.667	A'	0.9691
1129	8.856	0.983	A'	0.9691
1101	9.081	0.0614	A'	0.9691
1099	9.095	1.52	A'	0.9691
1075	9.299	1.21	A'	0.9794
1065	9.387	3.66	A'	0.9794
1053	9.496	3.22	A'	0.9794
1024	9.766	3.51	A'	0.9794
999.9	10	1.74	A'	0.9794
983.5	10.17	1.22	A'	0.9794
965.3	10.36	0.0021	A"	0.9794
957.9	10.44	0.0599	A"	0.9794
954.5	10.48	0.0362	A"	0.9794
952.5	10.5	0	A"	0.9794
949.3	10.53	1.76	A'	0.9794
924	10.82	8.58	A"	0.9794
920.9	10.86	4.25	A"	0.9794
909.7	10.99	0.208	A"	0.9794
899.2	11.12	9.56	A"	0.9794
892.7	11.2	57.7	A"	0.9794
881.1	11.35	1.35	A'	0.9794
875.2	11.43	0.0215	A"	0.9794
864.3	11.57	2.45	A"	0.9794
858.8	11.64	0.314	A"	0.9794
857.4	11.66	6.23	A'	0.9794
855.2	11.69	0.0347	A"	0.9794
846.7	11.81	0.0052	A"	0.9794
843.3	11.86	0.0913	A"	0.9794
815.2	12.27	17.1	A"	0.9794
814.1	12.28	1.22	A'	0.9794
798.9	12.52	13.9	A"	0.9794
784.7	12.74	4.25	A'	0.9794
777.8	12.86	0.936	A"	0.9794
769.2	13	0.0121	A"	0.9794
766.3	13.05	0.0682	A'	0.9794
759.9	13.16	3.33	A'	0.9794
759.9	13.16	0.0026	A"	0.9794
753.7	13.27	69.4	A"	0.9794
747.3	13.38	1.03	A"	0.9794
744	13.44	27.3	A"	0.9794
717.3	13.94	0.641	A"	0.9794
715.4	13.98	1.27	A'	0.9794
712.3	14.04	16.7	A"	0.9794
699.2	14.3	5.73	A'	0.9794
696.4	14.36	0.384	A'	0.9794
681.3	14.68	1.47	A"	0.9794
659.6	15.16	0.887	A"	0.9794
637.5	15.69	1.91	A'	0.9794
635.4	15.74	5.27	A'	0.9794
620.5	16.12	3.61	A'	0.9794
608.6	16.43	2	A'	0.9794
575.7	17.37	1.14	A'	0.9794
561.7	17.8	0.0028	A'	0.9794
554.4	18.04	0.0189	A"	0.9794
550.3	18.17	0.0724	A"	0.9794
547.4	18.27	4.97	A"	0.9794
529.7	18.88	0.0774	A"	0.9794
523.2	19.11	1.16	A'	0.9794
478.7	20.89	0.647	A'	0.9794
473.5	21.12	0.149	A'	0.9794
465.3	21.49	3.11	A"	0.9794
460	21.74	0.432	A"	0.9794
458.9	21.79	1.85	A"	0.9794
427.7	23.38	0.32	A'	0.9794
422.5	23.67	3.45	A"	0.9794
419.9	23.82	0.372	A"	0.9794
404.2	24.74	0.314	A'	0.9794
401.6	24.9	0.304	A"	0.9794
391.9	25.52	7.87	A'	0.9794
361.3	27.68	0.0309	A"	0.9794
356	28.09	0.0572	A'	0.9794
333.1	30.02	0.285	A"	0.9794
279	35.85	0.0024	A'	0.9794
272.5	36.7	0.127	A"	0.9794
263.5	37.95	0.0465	A"	0.9794
254	39.36	0.225	A'	0.9794
232.4	43.03	0.957	A"	0.9794
182.6	54.75	0.117	A'	0.9794
176.9	56.53	0.53	A"	0.9794
159.9	62.53	0.598	A"	0.9794
138.5	72.2	0.0087	A'	0.9794
120.6	82.94	0.413	A"	0.9794
84.2	118.8	0.0084	A"	0.9794
74.15	134.9	0.0639	A"	0.9794
65.3	153.1	0.118	A'	0.9794
55.57	180	0.0028	A"	0.9794
38.56	259.4	0.134	A"	0.9794
22.94	435.9	0.0714	A"	0.9794
14.87	672.6	0.0114	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