NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3125	3.2	14.42	A	0.9597
3117	3.208	32.85	A	0.9597
3106	3.219	3.89	A	0.9597
3099	3.227	44.65	A	0.9597
3095	3.231	68.68	A	0.9597
3093	3.233	136.2	A	0.9597
3092	3.234	63.31	A	0.9597
3088	3.239	5.691	A	0.9597
3086	3.24	5.284	A	0.9597
3083	3.243	13.35	A	0.9597
3080	3.247	9.221	A	0.9597
3077	3.25	11.47	A	0.9597
3075	3.252	1.395	A	0.9597
3073	3.254	10.93	A	0.9597
3071	3.256	0.7713	A	0.9597
3060	3.268	67.72	A	0.9597
3057	3.271	66.09	A	0.9597
3056	3.273	52.87	A	0.9597
3043	3.286	70.24	A	0.9597
3042	3.287	12.94	A	0.9597
3040	3.289	8.202	A	0.9597
3040	3.29	68.88	A	0.9597
3039	3.291	30.35	A	0.9597
3035	3.295	123.6	A	0.9597
1608	6.218	1.961	A	0.9691
1607	6.224	13.38	A	0.9691
1599	6.254	9.287	A	0.9691
1591	6.286	239.4	A	0.9691
1585	6.311	145	A	0.9691
1582	6.321	111.1	A	0.9691
1574	6.352	309	A	0.9691
1570	6.37	261.4	A	0.9691
1570	6.37	42.85	A	0.9691
1561	6.405	791.6	A	0.9691
1554	6.436	416.6	A	0.9691
1542	6.484	109.1	A	0.9691
1523	6.564	318.3	A	0.9691
1520	6.58	287.1	A	0.9691
1502	6.657	203.2	A	0.9691
1496	6.684	107.1	A	0.9691
1490	6.713	51.56	A	0.9691
1486	6.729	436.5	A	0.9691
1476	6.775	85.76	A	0.9691
1468	6.811	141.9	A	0.9691
1459	6.853	73.24	A	0.9691
1451	6.892	39.24	A	0.9691
1448	6.908	60.62	A	0.9691
1443	6.93	24.16	A	0.9691
1433	6.979	254.9	A	0.9691
1428	7.002	194	A	0.9691
1422	7.031	964.1	A	0.9691
1418	7.052	26.04	A	0.9691
1394	7.173	165.8	A	0.9691
1381	7.24	24.5	A	0.9691
1373	7.285	50.56	A	0.9691
1361	7.348	111.6	A	0.9691
1353	7.389	116.6	A	0.9691
1344	7.441	65.13	A	0.9691
1336	7.486	314	A	0.9691
1335	7.492	46.34	A	0.9691
1330	7.521	28.97	A	0.9691
1320	7.573	9.327	A	0.9691
1317	7.593	82.44	A	0.9691
1314	7.609	221.1	A	0.9691
1308	7.646	13.11	A	0.9691
1304	7.671	75.36	A	0.9691
1296	7.715	93.45	A	0.9691
1289	7.755	170.6	A	0.9691
1283	7.793	383.7	A	0.9691
1280	7.815	84.14	A	0.9691
1274	7.85	438	A	0.9691
1262	7.922	180.5	A	0.9691
1248	8.011	68.22	A	0.9691
1242	8.051	1.766	A	0.9691
1237	8.086	61.03	A	0.9691
1229	8.136	224.1	A	0.9691
1216	8.221	388.6	A	0.9691
1213	8.247	594.9	A	0.9691
1205	8.296	552.8	A	0.9691
1196	8.36	93.87	A	0.9691
1182	8.457	117.7	A	0.9691
1167	8.57	168.1	A	0.9691
1167	8.572	15.54	A	0.9691
1158	8.637	14.54	A	0.9691
1154	8.663	279.8	A	0.9691
1147	8.718	397.5	A	0.9691
1137	8.796	1358	A	0.9691
1122	8.91	171.9	A	0.9691
1115	8.97	850.3	A	0.9691
1102	9.073	172.1	A	0.9691
1101	9.079	470.2	A	0.9691
1097	9.119	120.7	A	0.9691
1091	9.164	583.5	A	0.9691
1082	9.241	15.39	A	0.9794
1081	9.248	127.4	A	0.9691
1067	9.369	70.67	A	0.9794
1066	9.385	4.489	A	0.9794
1058	9.453	70.43	A	0.9794
1052	9.506	197.4	A	0.9794
1025	9.76	63.81	A	0.9794
997.4	10.03	9.987	A	0.9794
995	10.05	51.28	A	0.9794
991	10.09	174.5	A	0.9794
983.5	10.17	388.6	A	0.9794
937	10.67	0.1486	A	0.9794
933.5	10.71	0.727	A	0.9794
926.9	10.79	0.0476	A	0.9794
913	10.95	1.533	A	0.9794
912.2	10.96	1.859	A	0.9794
904.3	11.06	2.455	A	0.9794
902.2	11.08	2.075	A	0.9794
899.7	11.11	1.491	A	0.9794
886.7	11.28	1.803	A	0.9794
877.2	11.4	0.3365	A	0.9794
868.4	11.52	24.53	A	0.9794
851	11.75	237.1	A	0.9794
847	11.81	71.57	A	0.9794
843.6	11.85	3.385	A	0.9794
840.6	11.9	2.528	A	0.9794
836.5	11.95	7.972	A	0.9794
831.9	12.02	4.526	A	0.9794
828.9	12.06	4.513	A	0.9794
825.5	12.11	91.7	A	0.9794
816.9	12.24	9.78	A	0.9794
802.1	12.47	9.257	A	0.9794
798.7	12.52	20.25	A	0.9794
795.4	12.57	27.73	A	0.9794
781.8	12.79	11.72	A	0.9794
776.1	12.88	9.29	A	0.9794
771	12.97	15.21	A	0.9794
763	13.11	25.72	A	0.9794
757.1	13.21	20.16	A	0.9794
750.6	13.32	39.79	A	0.9794
747.5	13.38	36.93	A	0.9794
745.3	13.42	37	A	0.9794
736.7	13.57	72.7	A	0.9794
730.6	13.69	4.232	A	0.9794
729.8	13.7	15	A	0.9794
723.8	13.82	4.002	A	0.9794
721.8	13.85	1.653	A	0.9794
716.6	13.96	13.06	A	0.9794
715.3	13.98	5.978	A	0.9794
706.4	14.16	30.12	A	0.9794
705.3	14.18	38.37	A	0.9794
695.9	14.37	1.321	A	0.9794
684.3	14.61	1.438	A	0.9794
677.6	14.76	14.76	A	0.9794
663.8	15.06	0.3045	A	0.9794
657.5	15.21	8.62	A	0.9794
641.1	15.6	1.661	A	0.9794
637.9	15.68	4.857	A	0.9794
629.6	15.88	4.513	A	0.9794
623.2	16.05	37.52	A	0.9794
618.5	16.17	3.158	A	0.9794
614.7	16.27	58.34	A	0.9794
612.8	16.32	10.12	A	0.9794
601.1	16.64	0.7236	A	0.9794
585.6	17.08	4.416	A	0.9794
581.8	17.19	0.6801	A	0.9794
560.2	17.85	20.74	A	0.9794
556.6	17.97	0.1732	A	0.9794
552.1	18.11	1.455	A	0.9794
549.2	18.21	3.078	A	0.9794
540.6	18.5	1.773	A	0.9794
532.9	18.77	0.8358	A	0.9794
531.4	18.82	0.8354	A	0.9794
519.9	19.23	0.7928	A	0.9794
504.9	19.81	14.74	A	0.9794
482.5	20.72	13.92	A	0.9794
480	20.83	6.309	A	0.9794
469.3	21.31	7.8	A	0.9794
464.6	21.52	7.896	A	0.9794
446.1	22.41	3.482	A	0.9794
443.4	22.55	8.597	A	0.9794
440.2	22.72	3.636	A	0.9794
431.5	23.17	2.443	A	0.9794
428.2	23.35	2.415	A	0.9794
412.4	24.25	0.612	A	0.9794
402	24.87	48.01	A	0.9794
398.4	25.1	17.29	A	0.9794
380.1	26.31	1.381	A	0.9794
359.7	27.8	0.6649	A	0.9794
338.3	29.56	0.439	A	0.9794
324.7	30.8	0.7231	A	0.9794
313.3	31.92	20.52	A	0.9794
304.3	32.87	25.85	A	0.9794
297.9	33.57	0.3812	A	0.9794
294.1	34	14.41	A	0.9794
277.4	36.05	0.4717	A	0.9794
269	37.18	1.089	A	0.9794
266.3	37.55	0.5613	A	0.9794
235	42.55	3.598	A	0.9794
217.8	45.92	0.4513	A	0.9794
185.1	54.02	0.4891	A	0.9794
180.4	55.43	1.843	A	0.9794
167.6	59.66	0.8028	A	0.9794
147	68.02	2.177	A	0.9794
138.8	72.05	0.5192	A	0.9794
133.1	75.13	0.0759	A	0.9794
114.9	87.01	0.2376	A	0.9794
113.4	88.17	0.253	A	0.9794
91.57	109.2	0.2043	A	0.9794
71.96	139	0.5338	A	0.9794
69.58	143.7	0.0384	A	0.9794
61.98	161.3	0.1272	A	0.9794
52.43	190.7	0.2174	A	0.9794
38.72	258.3	0.106	A	0.9794
23.33	428.6	0.0425	A	0.9794
13.07	764.8	0.0091	A	0.9794
8.63	1159	0.0143	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