NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3120	3.206	7.471	B	0.9597
3119	3.206	0.0046	A	0.9597
3079	3.248	1.23	A	0.9597
3079	3.248	79.09	B	0.9597
3079	3.248	35.49	B	0.9597
3079	3.248	0.0206	A	0.9597
3071	3.256	0.1603	A	0.9597
3071	3.256	20.36	B	0.9597
3069	3.258	11.59	B	0.9597
3069	3.258	0.0449	A	0.9597
3065	3.263	0.0203	A	0.9597
3065	3.263	5.508	B	0.9597
3064	3.264	0.9989	B	0.9597
3064	3.264	0.0004	A	0.9597
3062	3.266	0.072	A	0.9597
3062	3.266	7.953	B	0.9597
1643	6.088	0.0479	A	0.9691
1638	6.106	17.81	B	0.9691
1623	6.16	31.34	B	0.9691
1615	6.192	0.2231	A	0.9691
1580	6.329	0.7541	A	0.9691
1577	6.342	1.157	A	0.9691
1576	6.346	183.5	B	0.9691
1559	6.413	111.6	B	0.9691
1557	6.421	0.0297	A	0.9691
1553	6.438	1.496	B	0.9691
1550	6.451	0.1782	A	0.9691
1546	6.469	12.35	B	0.9691
1534	6.518	0.0278	A	0.9691
1504	6.649	0.5915	A	0.9691
1498	6.677	10.52	B	0.9691
1495	6.688	0.0023	A	0.9691
1489	6.715	25.42	B	0.9691
1484	6.738	6.171	B	0.9691
1474	6.784	0.1135	A	0.9691
1467	6.818	0.0982	B	0.9691
1457	6.865	2.649	B	0.9691
1453	6.881	0.298	A	0.9691
1441	6.938	0.0016	A	0.9691
1437	6.957	17.2	B	0.9691
1434	6.976	0.0237	A	0.9691
1425	7.019	109.3	B	0.9691
1417	7.055	2.348	B	0.9691
1415	7.065	0.1465	A	0.9691
1410	7.094	31.66	B	0.9691
1406	7.115	0.3654	A	0.9691
1402	7.13	0.3682	A	0.9691
1398	7.155	1.7	B	0.9691
1390	7.196	0.071	A	0.9691
1388	7.203	0.6741	B	0.9691
1372	7.289	12.39	B	0.9691
1371	7.293	0.3139	A	0.9691
1361	7.347	0.01	A	0.9691
1356	7.374	155.9	B	0.9691
1349	7.415	46.4	B	0.9691
1348	7.416	0.0193	A	0.9691
1341	7.458	0.0009	A	0.9691
1329	7.526	56.93	B	0.9691
1322	7.562	238.5	B	0.9691
1314	7.608	0.0025	A	0.9691
1303	7.672	0.1036	A	0.9691
1291	7.749	35.47	B	0.9691
1280	7.813	7.073	B	0.9691
1275	7.844	50.06	B	0.9691
1261	7.933	0.0082	A	0.9691
1251	7.992	36.82	B	0.9691
1249	8.008	0.1172	A	0.9691
1232	8.117	0.0009	A	0.9691
1231	8.127	67.48	B	0.9691
1203	8.314	0.0123	A	0.9691
1200	8.33	15.48	B	0.9691
1200	8.331	1.55	A	0.9691
1188	8.417	0.009	A	0.9691
1188	8.42	72.05	B	0.9691
1178	8.488	7.479	B	0.9691
1171	8.54	0.0253	A	0.9691
1170	8.544	38.8	B	0.9691
1154	8.665	6.293	B	0.9691
1151	8.692	0.1303	A	0.9691
1145	8.73	0.852	B	0.9691
1137	8.798	0.3092	A	0.9691
1125	8.891	0.0035	A	0.9691
1105	9.047	0	A	0.9691
1101	9.086	0.0037	A	0.9691
1092	9.161	7.536	B	0.9691
1075	9.305	198.8	B	0.9794
1056	9.466	0.2521	A	0.9794
1049	9.529	53.58	B	0.9794
1009	9.907	26.43	B	0.9794
1001	9.985	3.417	B	0.9794
986	10.14	0.0137	A	0.9794
981.8	10.19	0.0229	A	0.9794
976.7	10.24	26.1	B	0.9794
965.9	10.35	30.75	B	0.9794
964.4	10.37	0.0236	A	0.9794
964.2	10.37	16.68	B	0.9794
961.2	10.4	0.0067	A	0.9794
961.1	10.41	0.3449	B	0.9794
899.6	11.12	130.9	A	0.9794
898.8	11.13	9.948	B	0.9794
887	11.27	9.04	B	0.9794
885.6	11.29	0.2352	A	0.9794
881.4	11.35	19	A	0.9794
872.8	11.46	6.066	B	0.9794
868.3	11.52	1.757	B	0.9794
867	11.53	2.41	A	0.9794
849.7	11.77	1.568	B	0.9794
847	11.81	1.401	A	0.9794
835.1	11.97	0.0003	A	0.9794
827.9	12.08	0.0617	A	0.9794
818.1	12.22	0.5112	B	0.9794
815.7	12.26	1.185	A	0.9794
815.4	12.26	7.071	B	0.9794
799	12.52	18.14	A	0.9794
796.6	12.55	0.5927	B	0.9794
774.5	12.91	0.0005	A	0.9794
751.8	13.3	0.6829	A	0.9794
750.3	13.33	8.412	A	0.9794
750.3	13.33	4.755	B	0.9794
749.5	13.34	16.38	B	0.9794
745.2	13.42	0.2708	B	0.9794
743	13.46	0.3762	B	0.9794
740.6	13.5	0.0112	A	0.9794
736.2	13.58	0.4531	A	0.9794
733	13.64	0.0381	B	0.9794
727.7	13.74	0.0064	A	0.9794
714.3	14	0.1107	B	0.9794
711.2	14.06	0.2553	A	0.9794
700.5	14.28	19.15	A	0.9794
688.2	14.53	0.0778	A	0.9794
672.4	14.87	1.25	B	0.9794
669.3	14.94	1.058	B	0.9794
666.4	15.01	11.71	B	0.9794
646.9	15.46	0.5647	A	0.9794
638.8	15.65	0.0365	A	0.9794
636.6	15.71	2.248	B	0.9794
629.9	15.87	3.897	B	0.9794
628	15.92	1.65	A	0.9794
620.3	16.12	0.046	A	0.9794
616	16.23	0.5936	A	0.9794
609.9	16.4	2.916	B	0.9794
604.7	16.54	0.0352	A	0.9794
597	16.75	0.102	A	0.9794
596.7	16.76	1.99	B	0.9794
595.8	16.78	1.26	B	0.9794
592.1	16.89	0.0011	B	0.9794
591	16.92	0.0087	A	0.9794
573.9	17.43	0.9456	B	0.9794
562.6	17.77	0.3196	B	0.9794
561.9	17.8	2.473	A	0.9794
559.8	17.86	1.922	A	0.9794
555.4	18	11.16	A	0.9794
551.7	18.12	0.0919	A	0.9794
541.7	18.46	0.0275	B	0.9794
520.5	19.21	0.4361	B	0.9794
520.1	19.23	2.746	B	0.9794
496.7	20.13	0.0286	B	0.9794
496.2	20.15	2.134	B	0.9794
489	20.45	0.0071	A	0.9794
481	20.79	0	A	0.9794
475.8	21.02	0.3088	B	0.9794
473.9	21.1	0.1212	A	0.9794
469.2	21.31	1.291	B	0.9794
461.7	21.66	0.2668	A	0.9794
445.2	22.46	0.0001	A	0.9794
415.3	24.08	0.061	B	0.9794
409.9	24.39	0.0548	A	0.9794
401.2	24.93	1.418	B	0.9794
395.3	25.3	0.1119	B	0.9794
386.3	25.89	0.0692	A	0.9794
375.3	26.65	0.3907	B	0.9794
374.7	26.69	0.0219	A	0.9794
365.2	27.38	0.2788	A	0.9794
358	27.93	1.061	B	0.9794
354.9	28.18	0.0008	A	0.9794
351.9	28.42	1.593	B	0.9794
347.2	28.8	0.4624	B	0.9794
347	28.82	0.5818	A	0.9794
313.7	31.88	0.0006	A	0.9794
291	34.36	0.3473	B	0.9794
284.4	35.16	1.933	B	0.9794
266.8	37.47	6.437	B	0.9794
266.5	37.52	0.8941	A	0.9794
249.8	40.03	4.835	A	0.9794
249.1	40.15	0.0434	B	0.9794
243.7	41.03	0.0341	B	0.9794
238	42.02	0	A	0.9794
210.1	47.59	0.0652	A	0.9794
180.6	55.38	0.7551	A	0.9794
177	56.5	0.0687	A	0.9794
158.5	63.09	0.1578	A	0.9794
134.1	74.57	0.1323	B	0.9794
131.9	75.82	0.0448	B	0.9794
121.9	82.04	0.0126	B	0.9794
92.84	107.7	0.0706	B	0.9794
66.97	149.3	2.672	A	0.9794
53.48	187	0.9521	A	0.9794
51.42	194.5	0.9783	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