NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3123	3.202	1.11	A'	0.9597
3107	3.218	0.226	A'	0.9597
3098	3.228	0.726	A'	0.9597
3094	3.232	1.71	A'	0.9597
3094	3.233	1.29	A'	0.9597
3093	3.233	0.276	A'	0.9597
3092	3.234	0.136	A'	0.9597
3084	3.242	0.0674	A'	0.9597
3082	3.245	0.0729	A'	0.9597
3082	3.245	0.167	A'	0.9597
3081	3.246	0.169	A'	0.9597
3081	3.246	0.0137	A'	0.9597
3080	3.247	0.0479	A'	0.9597
3074	3.253	0.102	A'	0.9597
3072	3.255	0.174	A'	0.9597
3071	3.256	0.0585	A'	0.9597
1616	6.188	0.63	A'	0.9691
1597	6.264	50.7	A'	0.9691
1588	6.298	294	A'	0.9691
1587	6.3	433	A'	0.9691
1582	6.322	194	A'	0.9691
1572	6.361	103	A'	0.9691
1557	6.421	0.666	A'	0.9691
1549	6.456	119	A'	0.9691
1538	6.501	14.6	A'	0.9691
1528	6.546	122	A'	0.9691
1515	6.603	52.6	A'	0.9691
1508	6.632	5.27	A'	0.9691
1497	6.679	82.3	A'	0.9691
1486	6.728	0.269	A'	0.9691
1481	6.752	7.55	A'	0.9691
1470	6.803	5.66	A'	0.9691
1463	6.833	37.6	A'	0.9691
1446	6.918	0.0298	A'	0.9691
1440	6.947	41.3	A'	0.9691
1437	6.96	20.1	A'	0.9691
1425	7.016	39	A'	0.9691
1422	7.031	7.79	A'	0.9691
1421	7.039	15.5	A'	0.9691
1405	7.119	50.3	A'	0.9691
1394	7.172	7.14	A'	0.9691
1393	7.177	217	A'	0.9691
1388	7.204	70.5	A'	0.9691
1379	7.251	21.2	A'	0.9691
1374	7.278	34	A'	0.9691
1370	7.299	67.7	A'	0.9691
1359	7.356	252	A'	0.9691
1356	7.375	111	A'	0.9691
1333	7.504	29.2	A'	0.9691
1331	7.515	211	A'	0.9691
1309	7.64	172	A'	0.9691
1305	7.661	12.1	A'	0.9691
1291	7.745	70.2	A'	0.9691
1272	7.861	92.6	A'	0.9691
1267	7.89	206	A'	0.9691
1243	8.043	112	A'	0.9691
1222	8.181	16.7	A'	0.9691
1221	8.19	10.8	A'	0.9691
1217	8.22	29	A'	0.9691
1213	8.246	62.3	A'	0.9691
1202	8.318	6.17	A'	0.9691
1190	8.403	135	A'	0.9691
1186	8.431	65.4	A'	0.9691
1172	8.532	0.849	A'	0.9691
1160	8.621	6.85	A'	0.9691
1155	8.655	11.4	A'	0.9691
1149	8.701	11.3	A'	0.9691
1145	8.734	23.3	A'	0.9691
1124	8.893	5.9	A'	0.9691
1093	9.147	8.13	A'	0.9691
1090	9.177	2.4	A'	0.9691
1082	9.238	9.44	A'	0.9794
1059	9.44	21.9	A'	0.9794
1013	9.873	0.806	A'	0.9794
1001	9.992	0.0437	A"	0.9794
997.5	10.03	0.0002	A"	0.9794
984.8	10.15	0.945	A"	0.9794
982.9	10.17	0.0006	A"	0.9794
981.8	10.19	0.755	A'	0.9794
978.4	10.22	0.706	A"	0.9794
974.3	10.26	2.16	A"	0.9794
953.8	10.48	29.4	A'	0.9794
952.1	10.5	37.1	A"	0.9794
935.3	10.69	6.48	A"	0.9794
926.1	10.8	27	A"	0.9794
920.3	10.87	17.9	A'	0.9794
905.4	11.05	0.0001	A"	0.9794
897.7	11.14	4.14	A'	0.9794
871	11.48	52.5	A"	0.9794
866.9	11.54	0.403	A'	0.9794
839.6	11.91	34.1	A"	0.9794
837.8	11.94	0.0083	A"	0.9794
824.4	12.13	24.7	A"	0.9794
807.2	12.39	2.83	A'	0.9794
797.7	12.54	1.47	A"	0.9794
792.7	12.61	6.02	A"	0.9794
790.7	12.65	3.89	A'	0.9794
771.1	12.97	2.45	A'	0.9794
760.5	13.15	1.37	A'	0.9794
753.3	13.27	2.28	A"	0.9794
747.5	13.38	1.11	A"	0.9794
741.2	13.49	12.5	A'	0.9794
734.3	13.62	0.702	A"	0.9794
721.5	13.86	4.77	A"	0.9794
713.5	14.02	0.5	A'	0.9794
696.4	14.36	4.12	A"	0.9794
688.5	14.53	2.08	A'	0.9794
673.7	14.84	0.0952	A"	0.9794
668.5	14.96	0.022	A"	0.9794
653.6	15.3	6.49	A'	0.9794
643.3	15.54	3.02	A"	0.9794
635.7	15.73	7.89	A'	0.9794
616.2	16.23	0.0245	A'	0.9794
612.3	16.33	4.58	A"	0.9794
605.2	16.52	0.0004	A"	0.9794
601.7	16.62	10.3	A'	0.9794
595.3	16.8	0.229	A"	0.9794
572.7	17.46	2.56	A"	0.9794
571.6	17.49	2.51	A'	0.9794
569.4	17.56	2.69	A"	0.9794
551	18.15	2.54	A'	0.9794
532.5	18.78	1.54	A'	0.9794
530.9	18.84	12.5	A"	0.9794
517.4	19.33	1.32	A'	0.9794
508.7	19.66	0.772	A"	0.9794
495.7	20.17	0.133	A'	0.9794
494.4	20.23	0.813	A"	0.9794
487.6	20.51	1.6	A'	0.9794
463.2	21.59	0.0028	A"	0.9794
460.8	21.7	0.0262	A"	0.9794
452.6	22.09	0.0645	A'	0.9794
433.9	23.05	1.25	A'	0.9794
415.4	24.07	4.14	A'	0.9794
414.3	24.14	0.0722	A"	0.9794
394	25.38	2.25	A'	0.9794
388.1	25.77	2.99	A'	0.9794
376.5	26.56	0.0584	A"	0.9794
372.2	26.87	0.015	A"	0.9794
352.2	28.4	0.551	A'	0.9794
332.2	30.1	0.288	A"	0.9794
313.6	31.89	0.285	A"	0.9794
285.4	35.04	0.404	A"	0.9794
282.4	35.41	0.713	A'	0.9794
266.3	37.55	0.738	A"	0.9794
264.8	37.77	0.857	A'	0.9794
243	41.16	1.04	A"	0.9794
230.9	43.31	0.491	A"	0.9794
198.9	50.28	0.134	A'	0.9794
184.4	54.23	0.0205	A"	0.9794
168.3	59.42	0.391	A"	0.9794
154.8	64.6	1.63	A"	0.9794
116	86.24	4.26	A"	0.9794
98.22	101.8	4.04	A"	0.9794
81.44	122.8	1.29	A"	0.9794
49.37	202.5	0.042	A"	0.9794
37.31	268	0.861	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