NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3092	3.234	92.35	A₁	0.9597
3073	3.254	4.267	B₂	0.9597
3053	3.276	18.55	A₁	0.9597
3052	3.276	486.6	B₂	0.9597
3052	3.276	138.8	A₁	0.9597
3051	3.278	78.14	A₁	0.9597
3051	3.278	14.12	B₂	0.9597
3042	3.288	67.49	A₁	0.9597
3040	3.289	17.16	B₂	0.9597
3038	3.292	23.06	B₂	0.9597
3038	3.292	56.24	A₁	0.9597
3035	3.295	11.96	A₁	0.9597
3035	3.295	0.4124	B₂	0.9597
3034	3.296	4.512	B₂	0.9597
3033	3.297	3.822	A₁	0.9597
3031	3.299	0.7678	A₁	0.9597
3031	3.299	117.1	B₂	0.9597
3030	3.3	5.722	B₂	0.9597
3028	3.302	1.3	A₁	0.9597
3028	3.302	0.2776	B₂	0.9597
1618	6.18	24.4	A₁	0.9691
1616	6.188	16.82	B₂	0.9691
1608	6.218	24.64	A₁	0.9691
1607	6.223	129.8	B₂	0.9691
1596	6.267	86.3	B₂	0.9691
1595	6.269	100.5	A₁	0.9691
1590	6.291	3.143	A₁	0.9691
1584	6.313	8.952	A₁	0.9691
1580	6.328	5.392	B₂	0.9691
1572	6.362	6.169	B₂	0.9691
1569	6.375	2.475	B₂	0.9691
1565	6.39	2.798	A₁	0.9691
1565	6.391	54.03	B₂	0.9691
1551	6.449	0.2772	A₁	0.9691
1530	6.535	35.69	B₂	0.9691
1527	6.55	0.2169	A₁	0.9691
1522	6.568	1.258	B₂	0.9691
1503	6.652	10.38	A₁	0.9691
1501	6.661	0.0054	B₂	0.9691
1498	6.677	9.996	A₁	0.9691
1490	6.711	0.0001	A₁	0.9691
1479	6.762	5.708	A₁	0.9691
1474	6.784	7.947	B₂	0.9691
1466	6.822	0.1427	B₂	0.9691
1462	6.841	12.22	B₂	0.9691
1460	6.85	0.0549	A₁	0.9691
1449	6.901	50.25	B₂	0.9691
1449	6.902	43.38	A₁	0.9691
1440	6.944	9.707	A₁	0.9691
1438	6.953	22.09	B₂	0.9691
1429	7	0.7614	B₂	0.9691
1423	7.027	7.989	B₂	0.9691
1423	7.03	0.9137	A₁	0.9691
1409	7.096	5.754	B₂	0.9691
1408	7.1	0.278	A₁	0.9691
1405	7.118	14.72	A₁	0.9691
1402	7.131	1.941	A₁	0.9691
1401	7.135	0.4375	B₂	0.9691
1389	7.197	4.691	B₂	0.9691
1388	7.204	4.405	A₁	0.9691
1383	7.232	1.046	A₁	0.9691
1382	7.235	15.78	B₂	0.9691
1377	7.262	5.987	A₁	0.9691
1376	7.269	2.387	B₂	0.9691
1371	7.296	4.623	B₂	0.9691
1368	7.312	5.568	A₁	0.9691
1362	7.343	1.673	A₁	0.9691
1361	7.347	35.89	B₂	0.9691
1353	7.389	0.3102	A₁	0.9691
1344	7.44	0.0104	A₁	0.9691
1341	7.455	1.06	B₂	0.9691
1335	7.491	40.28	B₂	0.9691
1331	7.515	35.27	B₂	0.9691
1330	7.52	0.0006	A₁	0.9691
1312	7.62	114.7	B₂	0.9691
1312	7.624	136.8	A₁	0.9691
1305	7.661	32.41	A₁	0.9691
1300	7.693	30.85	B₂	0.9691
1293	7.735	59.99	A₁	0.9691
1288	7.766	2.759	B₂	0.9691
1283	7.794	1.915	A₁	0.9691
1271	7.867	1.108	A₁	0.9691
1261	7.931	339.8	A₁	0.9691
1251	7.993	13.7	B₂	0.9691
1236	8.091	1.035	A₁	0.9691
1226	8.159	1.198	B₂	0.9691
1222	8.182	15.48	A₁	0.9691
1218	8.209	95.15	A₁	0.9691
1213	8.247	2.357	B₂	0.9691
1198	8.348	106.5	A₁	0.9691
1198	8.35	7.527	B₂	0.9691
1189	8.41	0.5838	A₁	0.9691
1181	8.466	0.5942	B₂	0.9691
1178	8.486	5.894	B₂	0.9691
1173	8.522	6.261	A₁	0.9691
1168	8.559	0.8011	B₂	0.9691
1160	8.624	53.19	A₁	0.9691
1158	8.638	0.4541	B₂	0.9691
1151	8.692	15.69	A₁	0.9691
1140	8.775	1.397	B₂	0.9691
1136	8.799	41.97	A₁	0.9691
1132	8.836	4.293	B₂	0.9691
1113	8.987	1.801	A₁	0.9691
1110	9.012	0.0126	A₁	0.9691
1091	9.169	5.966	B₂	0.9691
1079	9.271	0.1205	B₂	0.9794
1076	9.296	0.0215	A₁	0.9794
1051	9.511	9.716	A₁	0.9794
1051	9.514	1.432	B₂	0.9794
1047	9.552	15.63	B₂	0.9794
990.1	10.1	4.447	A₁	0.9794
978.7	10.22	0.0227	B₂	0.9794
963.9	10.37	4.39	A₁	0.9794
936.7	10.68	0	A₂	0.9794
932.4	10.73	0.0116	B₂	0.9794
928.7	10.77	0.1286	B₁	0.9794
928.6	10.77	0	A₂	0.9794
923.6	10.83	0.7059	B₁	0.9794
922	10.85	0.2142	A₁	0.9794
912.8	10.96	0	A₂	0.9794
912.7	10.96	0.0964	B₁	0.9794
905.4	11.05	2.333	B₂	0.9794
901.7	11.09	0	A₂	0.9794
894.2	11.18	0.7858	A₁	0.9794
890.1	11.23	1.959	B₂	0.9794
859.2	11.64	113.5	B₁	0.9794
856.7	11.67	0.1029	A₁	0.9794
850.4	11.76	0	A₂	0.9794
843.9	11.85	98.91	B₁	0.9794
839.3	11.91	0	A₂	0.9794
827	12.09	4.44	B₁	0.9794
826.4	12.1	0.667	B₂	0.9794
819.5	12.2	0	A₂	0.9794
806.1	12.4	3.27	A₁	0.9794
804.6	12.43	1.497	B₁	0.9794
796.9	12.55	0	A₂	0.9794
788.9	12.68	19.16	B₁	0.9794
787.6	12.7	0.0842	B₂	0.9794
783.7	12.76	0	A₂	0.9794
779.1	12.84	0.1701	B₂	0.9794
777.1	12.87	1.421	B₁	0.9794
765.6	13.06	0.9624	A₁	0.9794
764.6	13.08	0	A₂	0.9794
762.7	13.11	0.222	B₂	0.9794
760.7	13.15	5.678	B₁	0.9794
757	13.21	0	A₂	0.9794
756.1	13.22	0.8593	B₁	0.9794
746	13.4	0.3988	B₂	0.9794
744.7	13.43	0.0086	A₁	0.9794
737.3	13.56	0	A₂	0.9794
732.5	13.65	0.1218	A₁	0.9794
731.1	13.68	0.7605	B₁	0.9794
730.2	13.69	0	A₂	0.9794
723.5	13.82	0	A₂	0.9794
720.4	13.88	2.011	B₁	0.9794
717.5	13.94	0.1706	B₂	0.9794
705.7	14.17	0.4529	B₁	0.9794
692.4	14.44	0	A₂	0.9794
675.3	14.81	0.4315	B₂	0.9794
668.6	14.96	0.1993	A₁	0.9794
665.1	15.04	1.894	B₁	0.9794
659.4	15.16	0	A₂	0.9794
653.5	15.3	0.3206	A₁	0.9794
640.3	15.62	0.7476	B₂	0.9794
634.3	15.77	0.6745	A₁	0.9794
632.5	15.81	2.117	B₁	0.9794
626.6	15.96	0.0164	B₂	0.9794
620.3	16.12	0	A₂	0.9794
618.9	16.16	0.2097	B₂	0.9794
607.2	16.47	0	A₂	0.9794
602.1	16.61	0.9809	B₁	0.9794
597.4	16.74	3.971	B₁	0.9794
597.2	16.75	0.1836	A₁	0.9794
596.9	16.75	0	A₂	0.9794
593.7	16.84	0	A₂	0.9794
585.3	17.09	3.83	B₁	0.9794
580.5	17.23	9.445	A₁	0.9794
574.6	17.4	3.643	B₂	0.9794
573.6	17.43	0	A₂	0.9794
570.7	17.52	0	A₂	0.9794
567.2	17.63	1.102	B₁	0.9794
558.4	17.91	0.6688	A₁	0.9794
557.3	17.94	3.52	B₁	0.9794
545.3	18.34	0.4302	A₁	0.9794
545.1	18.34	1.443	B₁	0.9794
545	18.35	1.363	B₂	0.9794
544.2	18.38	0	A₂	0.9794
541.3	18.48	1.293	B₂	0.9794
523.9	19.09	0.6545	A₁	0.9794
523	19.12	0.1542	B₁	0.9794
508.8	19.65	0	A₂	0.9794
508.7	19.66	4.989	B₂	0.9794
504.4	19.83	2.141	B₂	0.9794
490.7	20.38	2.037	A₁	0.9794
474.4	21.08	0.1014	B₂	0.9794
473.5	21.12	0.1058	B₁	0.9794
462.2	21.63	0.305	B₂	0.9794
452.9	22.08	0	A₂	0.9794
437.5	22.86	0.2136	A₁	0.9794
433.3	23.08	0.036	A₁	0.9794
419.2	23.86	0	A₂	0.9794
403.5	24.78	0.139	B₁	0.9794
397.1	25.18	0	A₂	0.9794
394.1	25.37	0.0419	B₂	0.9794
393.1	25.44	0	A₂	0.9794
387.2	25.83	0.0103	B₁	0.9794
385.3	25.96	2.184	A₁	0.9794
377.1	26.52	0	A₂	0.9794
366.4	27.29	0	A₂	0.9794
356.6	28.04	0.054	B₁	0.9794
354	28.25	11.93	B₂	0.9794
346.3	28.88	0	A₂	0.9794
326.5	30.63	2.511	A₁	0.9794
322.5	31	1.52	B₁	0.9794
320.8	31.17	3.505	B₂	0.9794
319.4	31.31	0.6765	B₁	0.9794
306.8	32.6	0.1956	B₁	0.9794
304.6	32.83	0.0012	A₁	0.9794
297.6	33.6	0	A₂	0.9794
286.8	34.87	5.736	B₂	0.9794
256.6	38.97	0.5349	B₁	0.9794
248.9	40.17	0	A₂	0.9794
240.2	41.63	1.861	B₁	0.9794
239.3	41.78	0.1515	B₂	0.9794
238.3	41.96	0	A₂	0.9794
216.6	46.16	0.122	A₁	0.9794
202.4	49.41	0	A₂	0.9794
183.7	54.43	0.26	B₁	0.9794
179.7	55.64	13.74	A₁	0.9794
170.1	58.78	0	A₂	0.9794
167.2	59.81	0.0051	B₁	0.9794
142.4	70.24	0.1592	B₁	0.9794
119.7	83.54	0.3022	B₁	0.9794
116.1	86.1	0	A₂	0.9794
94.79	105.5	0	A₂	0.9794
70.28	142.3	0.188	B₁	0.9794
61.5	162.6	0	A₂	0.9794
57.88	172.8	0.4135	B₁	0.9794
30.96	323	0	A₂	0.9794
25.06	399	0.0012	B₁	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