NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.182	10.38	A	0.9597
3143	3.182	12.87	A	0.9597
3114	3.211	47.72	A	0.9597
3113	3.213	48.11	A	0.9597
3110	3.215	16.81	A	0.9597
3110	3.215	56.54	A	0.9597
3107	3.219	1.853	A	0.9597
3100	3.226	12.87	A	0.9597
3098	3.228	6.036	A	0.9597
3095	3.231	5.127	A	0.9597
3094	3.232	18.07	A	0.9597
3092	3.234	10.04	A	0.9597
3092	3.234	0.9212	A	0.9597
3090	3.237	1.251	A	0.9597
3089	3.237	1.806	A	0.9597
3083	3.243	1.849	A	0.9597
3073	3.254	36.65	A	0.9597
3073	3.254	49.37	A	0.9597
3064	3.264	30.94	A	0.9597
3063	3.265	19.42	A	0.9597
3063	3.265	21.15	A	0.9597
3063	3.265	8.068	A	0.9597
3059	3.269	0.6269	A	0.9597
3059	3.269	1.19	A	0.9597
1615	6.191	1.205	A	0.9691
1615	6.192	1.039	A	0.9691
1605	6.229	7.904	A	0.9691
1604	6.233	0.4015	A	0.9691
1602	6.242	1.48	A	0.9691
1602	6.243	12.06	A	0.9691
1600	6.252	9.16	A	0.9691
1598	6.257	16.54	A	0.9691
1596	6.267	18.24	A	0.9691
1591	6.284	4.875	A	0.9691
1588	6.298	4.412	A	0.9691
1586	6.305	0.4065	A	0.9691
1582	6.323	2.49	A	0.9691
1580	6.33	0.9341	A	0.9691
1555	6.431	1.025	A	0.9691
1546	6.47	1.163	A	0.9691
1531	6.532	5.787	A	0.9691
1522	6.572	8.346	A	0.9691
1504	6.65	0.5031	A	0.9691
1497	6.68	2.073	A	0.9691
1495	6.687	1.262	A	0.9691
1484	6.737	13.88	A	0.9691
1480	6.754	3.533	A	0.9691
1477	6.771	0.8035	A	0.9691
1471	6.799	13.46	A	0.9691
1461	6.845	7.499	A	0.9691
1455	6.871	4.155	A	0.9691
1440	6.944	1.618	A	0.9691
1433	6.978	26.88	A	0.9691
1431	6.987	0.2824	A	0.9691
1410	7.091	2.159	A	0.9691
1399	7.15	93.1	A	0.9691
1397	7.161	5.097	A	0.9691
1385	7.221	12.22	A	0.9691
1377	7.263	1.371	A	0.9691
1371	7.295	0.1837	A	0.9691
1363	7.335	0.2456	A	0.9691
1360	7.356	2.133	A	0.9691
1353	7.391	0.9994	A	0.9691
1347	7.427	0.1011	A	0.9691
1341	7.459	0.514	A	0.9691
1336	7.485	7.538	A	0.9691
1334	7.494	5.891	A	0.9691
1331	7.513	1.58	A	0.9691
1327	7.539	10.05	A	0.9691
1324	7.552	3.481	A	0.9691
1317	7.591	5.539	A	0.9691
1314	7.611	3.3	A	0.9691
1310	7.631	2.813	A	0.9691
1304	7.67	1.3	A	0.9691
1295	7.724	0.0763	A	0.9691
1281	7.807	0.417	A	0.9691
1277	7.831	0.9402	A	0.9691
1268	7.887	4.285	A	0.9691
1264	7.914	6.508	A	0.9691
1255	7.968	1.739	A	0.9691
1254	7.976	0.9844	A	0.9691
1242	8.053	0.8638	A	0.9691
1239	8.07	0.1609	A	0.9691
1235	8.096	2.335	A	0.9691
1225	8.16	1.995	A	0.9691
1212	8.248	0.2143	A	0.9691
1210	8.268	0.7078	A	0.9691
1197	8.354	0.0223	A	0.9691
1185	8.44	0.0621	A	0.9691
1180	8.471	0.9436	A	0.9691
1173	8.526	5.718	A	0.9691
1169	8.552	0.2476	A	0.9691
1162	8.605	0.9075	A	0.9691
1150	8.694	0.1613	A	0.9691
1143	8.751	0.8849	A	0.9691
1126	8.877	7.337	A	0.9691
1126	8.883	1.201	A	0.9691
1114	8.98	0.4194	A	0.9691
1109	9.016	3.656	A	0.9691
1106	9.038	6.491	A	0.9691
1096	9.126	0.5109	A	0.9691
1087	9.199	0.3914	A	0.9691
1085	9.217	0.0722	A	0.9794
1078	9.275	1.399	A	0.9794
1071	9.337	2.865	A	0.9794
1061	9.428	4.54	A	0.9794
1049	9.536	1.663	A	0.9794
1037	9.645	1.296	A	0.9794
1007	9.927	0.3286	A	0.9794
1007	9.935	0.4627	A	0.9794
990.5	10.1	0.5456	A	0.9794
957.8	10.44	0.0108	A	0.9794
956.3	10.46	0.0051	A	0.9794
943.6	10.6	0.5462	A	0.9794
940.5	10.63	0.0629	A	0.9794
938.5	10.66	0.4518	A	0.9794
938.2	10.66	0.0681	A	0.9794
934	10.71	0.0417	A	0.9794
919.3	10.88	0.3424	A	0.9794
912.9	10.95	0.7019	A	0.9794
905.6	11.04	2.028	A	0.9794
899.5	11.12	0.0855	A	0.9794
877.6	11.4	0.2894	A	0.9794
873.5	11.45	0.064	A	0.9794
868.7	11.51	0.544	A	0.9794
865.2	11.56	0.649	A	0.9794
861.6	11.61	1.26	A	0.9794
858.7	11.65	0.1657	A	0.9794
847.6	11.8	0.2429	A	0.9794
846.5	11.81	0.0801	A	0.9794
845.5	11.83	0.262	A	0.9794
835.7	11.97	1.816	A	0.9794
815.8	12.26	2.004	A	0.9794
807.7	12.38	7.846	A	0.9794
801.8	12.47	26.77	A	0.9794
798.5	12.52	0.4103	A	0.9794
796.9	12.55	0.0821	A	0.9794
794.6	12.58	34.38	A	0.9794
791	12.64	2.439	A	0.9794
787.2	12.7	14	A	0.9794
783.3	12.77	52.03	A	0.9794
765.7	13.06	4.432	A	0.9794
756.7	13.22	31.86	A	0.9794
753.3	13.27	56.4	A	0.9794
746.2	13.4	15.35	A	0.9794
745	13.42	3.795	A	0.9794
742.4	13.47	19.77	A	0.9794
733.8	13.63	1.418	A	0.9794
731.7	13.67	2.413	A	0.9794
730.2	13.69	1.72	A	0.9794
727.8	13.74	0.5209	A	0.9794
721.4	13.86	1.972	A	0.9794
714.6	13.99	0.5629	A	0.9794
700.5	14.28	0.6699	A	0.9794
698.3	14.32	0.4312	A	0.9794
690.8	14.48	3.927	A	0.9794
685.3	14.59	1.905	A	0.9794
683.7	14.63	0.6402	A	0.9794
680.6	14.69	0.6183	A	0.9794
664.2	15.06	0.0722	A	0.9794
659.9	15.15	3.924	A	0.9794
635.3	15.74	7.303	A	0.9794
633	15.8	0.6537	A	0.9794
630.7	15.85	0.1971	A	0.9794
625.1	16	0.9332	A	0.9794
623.5	16.04	6.48	A	0.9794
615.4	16.25	1.728	A	0.9794
614	16.29	0.2407	A	0.9794
611.7	16.35	2.667	A	0.9794
593.3	16.85	0.6088	A	0.9794
591.1	16.92	1.334	A	0.9794
585.9	17.07	1.87	A	0.9794
570.5	17.53	0.2303	A	0.9794
564.4	17.72	0.8994	A	0.9794
561.3	17.81	8.375	A	0.9794
556.4	17.97	14.9	A	0.9794
546.4	18.3	1.135	A	0.9794
535.3	18.68	0.7146	A	0.9794
531.1	18.83	0.3119	A	0.9794
524.6	19.06	0.8087	A	0.9794
518.1	19.3	0.1418	A	0.9794
513.4	19.48	0.5936	A	0.9794
501.4	19.94	0.5786	A	0.9794
495.7	20.17	2.163	A	0.9794
489	20.45	0.4844	A	0.9794
484.9	20.62	0.565	A	0.9794
473.5	21.12	0.1908	A	0.9794
453	22.08	0.1143	A	0.9794
451.6	22.14	0.1632	A	0.9794
441	22.68	1.435	A	0.9794
439	22.78	0.0759	A	0.9794
432.3	23.13	1.325	A	0.9794
421.1	23.75	0.1681	A	0.9794
400.9	24.94	0.7013	A	0.9794
397.4	25.16	0.1	A	0.9794
380.8	26.26	0.0143	A	0.9794
350.2	28.55	0.0168	A	0.9794
341.5	29.28	0.237	A	0.9794
337.9	29.59	0.1434	A	0.9794
331.6	30.16	0.3482	A	0.9794
329.9	30.31	0.5543	A	0.9794
313.6	31.89	0.0264	A	0.9794
309.3	32.33	0.1294	A	0.9794
307.4	32.53	0.0198	A	0.9794
303.7	32.93	0.1281	A	0.9794
283.7	35.25	0.4625	A	0.9794
265	37.74	0.0826	A	0.9794
260.2	38.43	0.0424	A	0.9794
257.4	38.84	0.1783	A	0.9794
223.1	44.83	0.0456	A	0.9794
195	51.27	0.0787	A	0.9794
181.8	54.99	0.32	A	0.9794
174.8	57.2	0.3349	A	0.9794
156.8	63.76	0.0043	A	0.9794
145.6	68.69	0.1295	A	0.9794
134.9	74.12	0.0273	A	0.9794
122.6	81.59	1.383	A	0.9794
117.9	84.83	0.0635	A	0.9794
111.3	89.88	0.2003	A	0.9794
93.92	106.5	0.1595	A	0.9794
81.59	122.6	0.074	A	0.9794
70.41	142	0.2002	A	0.9794
62.21	160.7	0.3517	A	0.9794
52.56	190.3	0.4287	A	0.9794
30.67	326.1	0.0275	A	0.9794
12.07	828.8	0.0005	A	0.9794
7.504	1333	0.005	A	0.9794
6.225	1606	0.0008	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