NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3121	3.204	15.3	A'	0.9597
3114	3.212	10.3	A'	0.9597
3102	3.224	3.07	A'	0.9597
3094	3.232	25.7	A'	0.9597
3093	3.233	33.7	A'	0.9597
3090	3.237	2.87	A'	0.9597
3081	3.245	19.1	A'	0.9597
3075	3.252	10.5	A'	0.9597
3075	3.252	5.2	A'	0.9597
3074	3.253	3.37	A'	0.9597
3073	3.254	4.23	A'	0.9597
3072	3.255	0.228	A'	0.9597
3070	3.257	1.27	A'	0.9597
3070	3.258	1.03	A'	0.9597
3066	3.261	4	A'	0.9597
3066	3.262	0.588	A'	0.9597
3064	3.263	1.62	A'	0.9597
3063	3.264	0.0136	A'	0.9597
1612	6.204	32.5	A'	0.9691
1606	6.227	20.5	A'	0.9691
1598	6.258	52.7	A'	0.9691
1590	6.288	228	A'	0.9691
1585	6.308	5.61	A'	0.9691
1577	6.339	2.41	A'	0.9691
1571	6.366	4.17	A'	0.9691
1569	6.374	23.5	A'	0.9691
1566	6.386	0.592	A'	0.9691
1554	6.434	9.27	A'	0.9691
1541	6.49	19.1	A'	0.9691
1520	6.58	10.3	A'	0.9691
1514	6.604	1.72	A'	0.9691
1499	6.672	1.55	A'	0.9691
1483	6.745	3.25	A'	0.9691
1470	6.804	0.125	A'	0.9691
1464	6.829	21.2	A'	0.9691
1462	6.841	4.44	A'	0.9691
1454	6.878	1.93	A'	0.9691
1449	6.903	0.448	A'	0.9691
1445	6.922	13.6	A'	0.9691
1431	6.988	0.949	A'	0.9691
1421	7.038	18.8	A'	0.9691
1411	7.087	3.76	A'	0.9691
1409	7.097	3.05	A'	0.9691
1402	7.131	3.83	A'	0.9691
1388	7.204	42.5	A'	0.9691
1384	7.226	1.19	A'	0.9691
1375	7.274	10.8	A'	0.9691
1372	7.291	0.622	A'	0.9691
1366	7.32	16.7	A'	0.9691
1353	7.392	0.893	A'	0.9691
1341	7.455	86.5	A'	0.9691
1336	7.482	13.9	A'	0.9691
1331	7.511	7.36	A'	0.9691
1326	7.544	126	A'	0.9691
1319	7.581	0.0641	A'	0.9691
1298	7.705	36.9	A'	0.9691
1290	7.754	26.8	A'	0.9691
1280	7.814	2.01	A'	0.9691
1264	7.908	70	A'	0.9691
1254	7.972	8.15	A'	0.9691
1237	8.086	9.2	A'	0.9691
1232	8.118	106	A'	0.9691
1219	8.202	20.7	A'	0.9691
1210	8.266	50.3	A'	0.9691
1203	8.311	10.8	A'	0.9691
1188	8.417	19.8	A'	0.9691
1183	8.451	6.94	A'	0.9691
1178	8.489	10	A'	0.9691
1173	8.526	29.1	A'	0.9691
1170	8.547	14	A'	0.9691
1157	8.645	3.82	A'	0.9691
1150	8.698	1.27	A'	0.9691
1124	8.897	7.79	A'	0.9691
1107	9.032	0.918	A'	0.9691
1086	9.206	0.613	A'	0.9691
1086	9.209	0.0699	A'	0.9794
1080	9.263	1.21	A'	0.9794
1073	9.316	3.16	A'	0.9794
1062	9.419	1.06	A'	0.9794
1009	9.907	1.6	A'	0.9794
998.4	10.02	0.752	A'	0.9794
979.7	10.21	1.13	A"	0.9794
979.5	10.21	0.467	A"	0.9794
967.9	10.33	2.59	A'	0.9794
965.7	10.36	0.0671	A"	0.9794
961.7	10.4	0.517	A"	0.9794
952.7	10.5	0.441	A"	0.9794
946	10.57	0.653	A"	0.9794
922.3	10.84	0	A"	0.9794
920.4	10.87	3.53	A"	0.9794
906.5	11.03	0.845	A'	0.9794
901.5	11.09	49.4	A"	0.9794
890.9	11.23	38.2	A"	0.9794
882.8	11.33	1.59	A'	0.9794
877.7	11.39	13	A'	0.9794
872.7	11.46	19.2	A"	0.9794
862.4	11.6	0.313	A"	0.9794
836.4	11.96	0.0266	A'	0.9794
827	12.09	30	A"	0.9794
820.4	12.19	14.5	A"	0.9794
808.2	12.37	8.58	A"	0.9794
803	12.45	23.3	A"	0.9794
800.5	12.49	0.169	A'	0.9794
790.1	12.66	0.11	A"	0.9794
786.8	12.71	1.21	A"	0.9794
785.7	12.73	3.12	A'	0.9794
764.9	13.07	5.7	A"	0.9794
761.6	13.13	0.131	A'	0.9794
756.7	13.22	17	A"	0.9794
745.9	13.41	0.0027	A"	0.9794
737.6	13.56	0.299	A'	0.9794
735.5	13.6	1.14	A"	0.9794
726.1	13.77	5.38	A"	0.9794
717	13.95	1.37	A'	0.9794
699.7	14.29	5.41	A'	0.9794
689	14.51	1.13	A"	0.9794
675.7	14.8	7.8	A"	0.9794
670	14.92	0.723	A"	0.9794
661	15.13	4.61	A'	0.9794
647	15.46	2.56	A"	0.9794
636.7	15.71	6.39	A'	0.9794
617.7	16.19	9.85	A'	0.9794
615.1	16.26	0.0729	A"	0.9794
600.8	16.64	2.18	A"	0.9794
594	16.83	3.39	A'	0.9794
582.6	17.17	6.49	A'	0.9794
581.3	17.2	2.69	A'	0.9794
576.8	17.34	1.39	A"	0.9794
558.8	17.9	6.2	A"	0.9794
550.9	18.15	0.565	A'	0.9794
532.1	18.79	1.81	A'	0.9794
529.4	18.89	0.626	A"	0.9794
517	19.34	0.149	A"	0.9794
512.1	19.53	0.164	A"	0.9794
508.5	19.67	0.0865	A'	0.9794
504.9	19.8	0.057	A"	0.9794
496.6	20.14	1.91	A'	0.9794
486.9	20.54	0.04	A'	0.9794
481.1	20.78	3.05	A'	0.9794
476.1	21.01	0.666	A"	0.9794
461.1	21.69	0.0758	A"	0.9794
439.2	22.77	3.04	A'	0.9794
431.8	23.16	2.08	A'	0.9794
415.7	24.05	3.84	A'	0.9794
391.1	25.57	1.58	A'	0.9794
387.2	25.82	0.0591	A"	0.9794
376.1	26.59	0.0036	A"	0.9794
354.1	28.24	0.158	A"	0.9794
347.4	28.79	2.81	A'	0.9794
340.2	29.39	0.513	A'	0.9794
338.3	29.56	0.808	A"	0.9794
299.1	33.43	1.05	A"	0.9794
287.4	34.79	0.0863	A"	0.9794
260.4	38.4	0.671	A"	0.9794
247.5	40.4	0.0653	A"	0.9794
242.5	41.23	0.22	A'	0.9794
215.3	46.45	0.585	A'	0.9794
206.2	48.5	1.92	A"	0.9794
188.2	53.13	0.0331	A"	0.9794
182.4	54.83	2.17	A"	0.9794
157.2	63.6	1.23	A"	0.9794
128.9	77.57	1.31	A"	0.9794
127.4	78.51	2.1	A'	0.9794
115	86.97	1.94	A"	0.9794
75.25	132.9	0.281	A"	0.9794
62.17	160.9	0.0051	A"	0.9794
33.86	295.3	0.176	A"	0.9794
23.26	429.9	0.438	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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