NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.167	0.0028	A	0.9597
3157	3.167	22.42	A	0.9597
3156	3.168	28.63	A	0.9597
3156	3.168	0.37	A	0.9597
3120	3.205	0.0386	A	0.9597
3120	3.205	80.41	A	0.9597
3110	3.215	5.878	A	0.9597
3110	3.215	0.1091	A	0.9597
3105	3.22	0.0107	A	0.9597
3105	3.22	11.75	A	0.9597
3102	3.224	44.93	A	0.9597
3102	3.224	0.0102	A	0.9597
3100	3.226	0.0051	A	0.9597
3100	3.226	12	A	0.9597
3098	3.228	19.64	A	0.9597
3098	3.228	0.0036	A	0.9597
3086	3.241	0.054	A	0.9597
3086	3.241	36.5	A	0.9597
3085	3.242	27.25	A	0.9597
3085	3.242	0.0343	A	0.9597
3080	3.247	0.0085	A	0.9597
3080	3.247	19.8	A	0.9597
3073	3.254	0.2804	A	0.9597
3073	3.254	0.7628	A	0.9597
3073	3.254	0.6332	A	0.9597
3073	3.254	0.0328	A	0.9597
1612	6.204	9.722	A	0.9691
1611	6.206	0.0126	A	0.9691
1611	6.208	0.0001	A	0.9691
1610	6.212	51.86	A	0.9691
1599	6.253	0.0943	A	0.9691
1590	6.289	470.7	A	0.9691
1589	6.293	0.0413	A	0.9691
1585	6.309	0.0002	A	0.9691
1582	6.323	808.3	A	0.9691
1577	6.34	189.5	A	0.9691
1577	6.341	0.0509	A	0.9691
1572	6.362	0.0113	A	0.9691
1571	6.363	461.1	A	0.9691
1568	6.38	236.3	A	0.9691
1539	6.498	19.81	A	0.9691
1536	6.512	0.0101	A	0.9691
1524	6.56	20.15	A	0.9691
1519	6.581	157.8	A	0.9691
1513	6.608	0.1076	A	0.9691
1507	6.638	0	A	0.9691
1499	6.671	26.21	A	0.9691
1486	6.729	0.0074	A	0.9691
1482	6.746	1.129	A	0.9691
1481	6.753	22.76	A	0.9691
1479	6.761	0.0002	A	0.9691
1476	6.776	0.0009	A	0.9691
1466	6.823	0.1168	A	0.9691
1462	6.84	0.0023	A	0.9691
1458	6.858	13.69	A	0.9691
1454	6.875	73.45	A	0.9691
1451	6.894	0.0097	A	0.9691
1440	6.945	0.0135	A	0.9691
1424	7.023	0.0071	A	0.9691
1418	7.054	0.0062	A	0.9691
1417	7.055	31.11	A	0.9691
1404	7.123	32	A	0.9691
1396	7.161	0.0025	A	0.9691
1384	7.225	0.4925	A	0.9691
1384	7.225	7.287	A	0.9691
1378	7.255	99.37	A	0.9691
1376	7.268	0.0032	A	0.9691
1372	7.286	11.55	A	0.9691
1364	7.333	0.0008	A	0.9691
1356	7.372	0.0046	A	0.9691
1354	7.387	484.1	A	0.9691
1344	7.441	0.0143	A	0.9691
1341	7.456	70.91	A	0.9691
1335	7.491	176.2	A	0.9691
1333	7.504	0.0451	A	0.9691
1324	7.551	73.95	A	0.9691
1321	7.571	23.74	A	0.9691
1319	7.58	0.0494	A	0.9691
1318	7.588	33.88	A	0.9691
1318	7.588	0.1844	A	0.9691
1303	7.675	0.0076	A	0.9691
1294	7.728	71.97	A	0.9691
1289	7.76	214.4	A	0.9691
1288	7.766	0.001	A	0.9691
1280	7.815	529.8	A	0.9691
1276	7.837	0.0007	A	0.9691
1269	7.883	0.0213	A	0.9691
1264	7.914	65.44	A	0.9691
1252	7.988	0.0601	A	0.9691
1249	8.008	513.2	A	0.9691
1235	8.095	0.0295	A	0.9691
1228	8.144	74.41	A	0.9691
1223	8.176	0.0087	A	0.9691
1216	8.222	206.5	A	0.9691
1200	8.33	19.05	A	0.9691
1200	8.333	0	A	0.9691
1186	8.431	0.0008	A	0.9691
1182	8.457	0.0131	A	0.9691
1180	8.478	51.34	A	0.9691
1178	8.492	0.0003	A	0.9691
1176	8.503	9.746	A	0.9691
1171	8.539	0.0022	A	0.9691
1164	8.592	0.5647	A	0.9691
1144	8.739	11.49	A	0.9691
1133	8.829	0.0003	A	0.9691
1129	8.854	52.86	A	0.9691
1115	8.968	0	A	0.9691
1113	8.987	36.53	A	0.9691
1105	9.051	0.001	A	0.9691
1093	9.147	47	A	0.9691
1093	9.149	0.0012	A	0.9691
1086	9.211	1.444	A	0.9794
1076	9.291	0.7999	A	0.9794
1073	9.318	0.0007	A	0.9794
1069	9.353	0.0001	A	0.9794
1063	9.405	0.0964	A	0.9794
1058	9.456	0.0008	A	0.9794
1046	9.562	19.96	A	0.9794
1042	9.599	0.0006	A	0.9794
1003	9.969	7.338	A	0.9794
1003	9.973	0.0006	A	0.9794
987.9	10.12	1.593	A	0.9794
976.4	10.24	0.0314	A	0.9794
976.4	10.24	0.0003	A	0.9794
972	10.29	0.0006	A	0.9794
971.9	10.29	0.0069	A	0.9794
956.9	10.45	0.1587	A	0.9794
956.8	10.45	0.0008	A	0.9794
934.5	10.7	0.0012	A	0.9794
930.3	10.75	0.0007	A	0.9794
929.6	10.76	1.772	A	0.9794
925	10.81	1.03	A	0.9794
924	10.82	0.0161	A	0.9794
920.6	10.86	19.34	A	0.9794
915.8	10.92	0.0014	A	0.9794
889	11.25	0.0002	A	0.9794
888.4	11.26	0.1328	A	0.9794
877.5	11.4	1.933	A	0.9794
861	11.61	0.0001	A	0.9794
857.6	11.66	0.3057	A	0.9794
856.6	11.67	0.0021	A	0.9794
850.6	11.76	0.0018	A	0.9794
850	11.76	0.4875	A	0.9794
824.5	12.13	0.0691	A	0.9794
821.7	12.17	0.0759	A	0.9794
819.2	12.21	6.856	A	0.9794
818.4	12.22	45.23	A	0.9794
812.3	12.31	0.2548	A	0.9794
811.9	12.32	1.56	A	0.9794
809.2	12.36	100.1	A	0.9794
790.2	12.65	0.0434	A	0.9794
789.9	12.66	17.67	A	0.9794
782.1	12.79	7.218	A	0.9794
774.2	12.92	0.0027	A	0.9794
766.8	13.04	1.307	A	0.9794
759.2	13.17	47.7	A	0.9794
758.5	13.18	0.0249	A	0.9794
752.2	13.29	58.93	A	0.9794
751.9	13.3	0.1676	A	0.9794
746.6	13.39	55.11	A	0.9794
744.4	13.43	0.0128	A	0.9794
734.8	13.61	0.007	A	0.9794
729.3	13.71	4.934	A	0.9794
715.7	13.97	1.393	A	0.9794
715.6	13.97	0.0059	A	0.9794
712.5	14.04	26.74	A	0.9794
690.6	14.48	0.8588	A	0.9794
689.9	14.49	0	A	0.9794
687.5	14.55	0.0108	A	0.9794
686	14.58	1.413	A	0.9794
678.2	14.75	0	A	0.9794
673.4	14.85	0.0368	A	0.9794
670	14.92	0.0026	A	0.9794
667.9	14.97	0.4597	A	0.9794
664.3	15.05	2.95	A	0.9794
657	15.22	8.762	A	0.9794
656	15.25	0.5525	A	0.9794
650.5	15.37	52.37	A	0.9794
646.9	15.46	1.53	A	0.9794
633.9	15.78	0.2494	A	0.9794
628.8	15.9	0.7397	A	0.9794
626.6	15.96	0	A	0.9794
617.9	16.19	29.2	A	0.9794
616.7	16.22	0.0009	A	0.9794
606	16.5	3.23	A	0.9794
595.5	16.79	4.099	A	0.9794
593.2	16.86	0.0237	A	0.9794
585.9	17.07	0.0132	A	0.9794
582.5	17.17	0.0132	A	0.9794
580	17.24	0.3083	A	0.9794
570.1	17.54	0.0358	A	0.9794
564.9	17.7	4.326	A	0.9794
563	17.76	0.0276	A	0.9794
550.5	18.16	1.728	A	0.9794
543.2	18.41	0.0037	A	0.9794
537.5	18.6	0.004	A	0.9794
532.3	18.79	1.23	A	0.9794
531.8	18.81	1.62	A	0.9794
529.3	18.89	0.0099	A	0.9794
522	19.16	0.0079	A	0.9794
504.6	19.82	0.0032	A	0.9794
496.9	20.13	0.7502	A	0.9794
478.7	20.89	0.0034	A	0.9794
476.2	21	1.555	A	0.9794
462.2	21.63	5.092	A	0.9794
459.8	21.75	0.4289	A	0.9794
457.8	21.84	0.0211	A	0.9794
449.8	22.23	0.0462	A	0.9794
445.5	22.45	0	A	0.9794
439.3	22.76	0.1731	A	0.9794
432.4	23.13	0.0336	A	0.9794
425.2	23.52	2.056	A	0.9794
407.5	24.54	0.0001	A	0.9794
404.7	24.71	0.0424	A	0.9794
400.6	24.96	10.44	A	0.9794
390.7	25.59	0.6727	A	0.9794
361.8	27.64	1.164	A	0.9794
355.3	28.15	0.0118	A	0.9794
346.1	28.9	0.0002	A	0.9794
340.6	29.36	12.57	A	0.9794
333.1	30.02	0.2496	A	0.9794
312.6	31.98	0.0217	A	0.9794
307.9	32.47	1.31	A	0.9794
284.7	35.13	0.0012	A	0.9794
279.8	35.74	0.0096	A	0.9794
279	35.84	0.0002	A	0.9794
262.6	38.08	5.855	A	0.9794
262.3	38.13	0.1174	A	0.9794
241.4	41.42	0.0275	A	0.9794
228.9	43.7	2.143	A	0.9794
209.6	47.72	0.006	A	0.9794
194.6	51.39	0.0009	A	0.9794
188.8	52.97	0.0031	A	0.9794
170.5	58.65	0.0103	A	0.9794
163.2	61.26	0.1155	A	0.9794
156.6	63.86	0.0019	A	0.9794
148	67.59	0.005	A	0.9794
144.1	69.38	0.4997	A	0.9794
127.8	78.23	0.0894	A	0.9794
126.9	78.77	0.0024	A	0.9794
111.2	89.9	1.1	A	0.9794
92.64	107.9	0.617	A	0.9794
89.25	112.1	0.0002	A	0.9794
67.14	148.9	0.0009	A	0.9794
66.7	149.9	0.7008	A	0.9794
58.27	171.6	0.0011	A	0.9794
47.21	211.8	0.0121	A	0.9794
43.16	231.7	0	A	0.9794
41.08	243.5	1.362	A	0.9794
6.858	1458	0	A	0.9794
3.196	3129	0.0004	A	0.9794
2.135	4684	0.0098	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS