NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3140	3.185	3.61	A	0.9597
3136	3.188	24.9	A	0.9597
3135	3.19	21.1	A	0.9597
3121	3.204	19.6	A	0.9597
3112	3.213	35.4	A	0.9597
3111	3.215	31.7	A	0.9597
3110	3.216	26.4	A	0.9597
3108	3.217	45.6	A	0.9597
3098	3.228	3.19	A	0.9597
3096	3.23	6.61	A	0.9597
3095	3.231	1.09	A	0.9597
3093	3.233	13.2	A	0.9597
3092	3.234	27.4	A	0.9597
3091	3.235	16.8	A	0.9597
3090	3.236	9.82	A	0.9597
3089	3.237	1.07	A	0.9597
3088	3.238	4.09	A	0.9597
3083	3.243	8.13	A	0.9597
3074	3.253	36.3	A	0.9597
3073	3.254	16.5	A	0.9597
3073	3.254	44.8	A	0.9597
3072	3.255	38.8	A	0.9597
3064	3.264	35.5	A	0.9597
3063	3.265	7.86	A	0.9597
3059	3.269	1.32	A	0.9597
3059	3.269	0.122	A	0.9597
3059	3.269	0.747	A	0.9597
3058	3.27	0.583	A	0.9597
1620	6.171	0.182	A	0.9691
1616	6.187	0.0368	A	0.9691
1615	6.192	0.528	A	0.9691
1612	6.202	0.975	A	0.9691
1610	6.213	2.31	A	0.9691
1606	6.228	0.509	A	0.9691
1604	6.235	1.88	A	0.9691
1599	6.252	2.4	A	0.9691
1598	6.256	11.5	A	0.9691
1591	6.286	6.61	A	0.9691
1584	6.313	3.24	A	0.9691
1583	6.316	1.33	A	0.9691
1578	6.338	0.527	A	0.9691
1574	6.353	1.87	A	0.9691
1573	6.359	0.0925	A	0.9691
1550	6.45	0.882	A	0.9691
1544	6.477	6.58	A	0.9691
1524	6.562	9.31	A	0.9691
1506	6.638	29	A	0.9691
1502	6.657	30.7	A	0.9691
1498	6.674	20.2	A	0.9691
1492	6.701	0.628	A	0.9691
1483	6.741	17.1	A	0.9691
1483	6.741	2.36	A	0.9691
1468	6.811	0.248	A	0.9691
1458	6.859	15	A	0.9691
1453	6.881	2.53	A	0.9691
1449	6.902	2.3	A	0.9691
1446	6.914	5.81	A	0.9691
1443	6.931	16.2	A	0.9691
1434	6.975	58.5	A	0.9691
1427	7.008	28.3	A	0.9691
1403	7.129	2	A	0.9691
1398	7.151	48.6	A	0.9691
1394	7.171	1.15	A	0.9691
1369	7.306	20.6	A	0.9691
1351	7.401	3.81	A	0.9691
1344	7.439	0.925	A	0.9691
1342	7.452	0.876	A	0.9691
1338	7.476	0.0073	A	0.9691
1334	7.497	0.115	A	0.9691
1331	7.513	0.424	A	0.9691
1329	7.524	2.36	A	0.9691
1326	7.541	0.385	A	0.9691
1322	7.564	0.0175	A	0.9691
1316	7.597	0.938	A	0.9691
1315	7.606	3.13	A	0.9691
1313	7.618	0.954	A	0.9691
1308	7.648	2.64	A	0.9691
1303	7.672	0.938	A	0.9691
1299	7.698	0.132	A	0.9691
1287	7.768	2.46	A	0.9691
1282	7.8	11.4	A	0.9691
1271	7.868	1.01	A	0.9691
1264	7.911	0.806	A	0.9691
1262	7.924	4.21	A	0.9691
1252	7.987	4.19	A	0.9691
1244	8.039	0.302	A	0.9691
1238	8.076	0.124	A	0.9691
1233	8.107	1.85	A	0.9691
1227	8.15	0.343	A	0.9691
1221	8.191	3.03	A	0.9691
1213	8.241	0.172	A	0.9691
1209	8.274	0.892	A	0.9691
1202	8.318	1.44	A	0.9691
1191	8.398	1.08	A	0.9691
1176	8.504	1.83	A	0.9691
1172	8.532	1.66	A	0.9691
1170	8.545	0.659	A	0.9691
1166	8.578	0.0523	A	0.9691
1157	8.642	0.499	A	0.9691
1146	8.722	0.422	A	0.9691
1130	8.849	0.033	A	0.9691
1121	8.92	3.54	A	0.9691
1120	8.932	0.0378	A	0.9691
1115	8.971	2.4	A	0.9691
1107	9.032	0.0371	A	0.9691
1105	9.054	0.548	A	0.9691
1086	9.208	1.4	A	0.9794
1080	9.258	0.197	A	0.9794
1075	9.306	2.33	A	0.9794
1071	9.34	8.37	A	0.9794
1068	9.366	0.599	A	0.9794
1063	9.406	2.01	A	0.9794
1055	9.48	2.08	A	0.9794
1038	9.634	2.59	A	0.9794
1008	9.921	0.472	A	0.9794
1006	9.937	1.05	A	0.9794
1002	9.985	1.84	A	0.9794
997.3	10.03	0.204	A	0.9794
992	10.08	0.299	A	0.9794
958.9	10.43	0.0004	A	0.9794
957.6	10.44	0.0158	A	0.9794
955	10.47	0.0083	A	0.9794
952.8	10.5	0.0014	A	0.9794
944.3	10.59	0.425	A	0.9794
935.9	10.69	0.0766	A	0.9794
920.4	10.86	0.375	A	0.9794
919.9	10.87	1.88	A	0.9794
918.6	10.89	0.303	A	0.9794
914.1	10.94	0.546	A	0.9794
906.3	11.03	0.247	A	0.9794
899.6	11.12	0.809	A	0.9794
877.7	11.39	0.227	A	0.9794
871.6	11.47	1.36	A	0.9794
864.1	11.57	0.452	A	0.9794
854.7	11.7	3.34	A	0.9794
853.3	11.72	1.8	A	0.9794
850.4	11.76	2.23	A	0.9794
846.2	11.82	0.231	A	0.9794
845.7	11.82	0.624	A	0.9794
843.7	11.85	2.79	A	0.9794
841.4	11.88	0.395	A	0.9794
839	11.92	0.524	A	0.9794
817.3	12.23	37.5	A	0.9794
811	12.33	2.47	A	0.9794
803.9	12.44	0.359	A	0.9794
799	12.52	5.52	A	0.9794
795.9	12.56	2.04	A	0.9794
785.4	12.73	48.2	A	0.9794
779.3	12.83	0.729	A	0.9794
773	12.94	1.74	A	0.9794
763.8	13.09	14.7	A	0.9794
761	13.14	1.58	A	0.9794
754.9	13.25	2.71	A	0.9794
754	13.26	8.2	A	0.9794
753.1	13.28	109	A	0.9794
750.5	13.33	42.3	A	0.9794
747.8	13.37	6.07	A	0.9794
738.5	13.54	2.76	A	0.9794
734	13.62	0.108	A	0.9794
727.4	13.75	1.8	A	0.9794
720.5	13.88	0.138	A	0.9794
716.3	13.96	8.95	A	0.9794
710.6	14.07	0.748	A	0.9794
709.5	14.09	0.0385	A	0.9794
705.6	14.17	5.27	A	0.9794
701	14.27	1.26	A	0.9794
696.2	14.36	3.22	A	0.9794
680.7	14.69	0.612	A	0.9794
679.6	14.71	0.459	A	0.9794
662.5	15.09	0.885	A	0.9794
657.5	15.21	1.02	A	0.9794
655.7	15.25	0.418	A	0.9794
639.8	15.63	3.48	A	0.9794
633.9	15.78	2.66	A	0.9794
630	15.87	5.01	A	0.9794
620.4	16.12	6.1	A	0.9794
619.3	16.15	0.201	A	0.9794
615.8	16.24	0.12	A	0.9794
610.8	16.37	0.289	A	0.9794
603.5	16.57	1.45	A	0.9794
585.4	17.08	0.104	A	0.9794
583.2	17.15	0.573	A	0.9794
561.5	17.81	1.46	A	0.9794
555.5	18	3.15	A	0.9794
554.8	18.02	1.22	A	0.9794
552.1	18.11	1.24	A	0.9794
537.6	18.6	0.211	A	0.9794
528.7	18.91	0.428	A	0.9794
519	19.27	6.96	A	0.9794
514.7	19.43	2.39	A	0.9794
492.7	20.3	6.68	A	0.9794
489.7	20.42	1.16	A	0.9794
480.1	20.83	0.335	A	0.9794
473.5	21.12	0.795	A	0.9794
467.2	21.4	3.18	A	0.9794
463.6	21.57	0.462	A	0.9794
449.3	22.26	0.0635	A	0.9794
447.2	22.36	0.062	A	0.9794
438.4	22.81	0.53	A	0.9794
430.2	23.24	3.96	A	0.9794
425.7	23.49	1.5	A	0.9794
419.2	23.85	0.584	A	0.9794
415.1	24.09	0.654	A	0.9794
410	24.39	0.709	A	0.9794
404.9	24.7	0.937	A	0.9794
395.3	25.3	0.184	A	0.9794
389.1	25.7	0.834	A	0.9794
355.8	28.11	0.102	A	0.9794
340.8	29.35	0.187	A	0.9794
324.5	30.82	0.268	A	0.9794
320	31.25	0.242	A	0.9794
312.3	32.02	0.0088	A	0.9794
305	32.79	0.0626	A	0.9794
295.2	33.88	0.0434	A	0.9794
273.9	36.51	0.0474	A	0.9794
272.5	36.69	0.0473	A	0.9794
256	39.06	0.123	A	0.9794
239.7	41.72	0.626	A	0.9794
218.5	45.76	0.154	A	0.9794
214.3	46.66	0.0491	A	0.9794
186.2	53.72	0.0054	A	0.9794
164.3	60.86	0.0397	A	0.9794
161.4	61.96	0.0476	A	0.9794
150.9	66.26	0.0778	A	0.9794
140.8	71	0.427	A	0.9794
127.9	78.22	0.242	A	0.9794
114.6	87.24	1.51	A	0.9794
107	93.45	0.362	A	0.9794
106	94.33	0.061	A	0.9794
94.25	106.1	0.0139	A	0.9794
70.68	141.5	0.0859	A	0.9794
69.33	144.2	0.0016	A	0.9794
58.73	170.3	0.441	A	0.9794
49.05	203.9	0.0659	A	0.9794
39.25	254.8	0.0104	A	0.9794
32.37	309	0.0116	A	0.9794
22.81	438.3	0.0751	A	0.9794
14.76	677.7	0.0064	A	0.9794
6.488	1541	0.0017	A	0.9794
5.595	1787	0	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