NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.176	0.1023	A₁	0.9597
3147	3.178	9.521	B₂	0.9597
3124	3.201	0.0537	A₁	0.9597
3123	3.202	170	B₁	0.9597
3123	3.202	0	A₂	0.9597
3123	3.202	36.7	B₂	0.9597
3109	3.216	10.67	B₁	0.9597
3109	3.217	0	A₂	0.9597
3105	3.22	0.2642	A₁	0.9597
3105	3.221	6.296	B₂	0.9597
3103	3.223	39.92	B₁	0.9597
3102	3.224	0.0054	A₁	0.9597
3101	3.225	0	A₂	0.9597
3100	3.225	8.722	B₂	0.9597
3087	3.239	54.04	B₁	0.9597
3087	3.239	0.1837	A₁	0.9597
3083	3.244	0	A₂	0.9597
3083	3.244	9.558	B₁	0.9597
3082	3.244	15.3	B₂	0.9597
3082	3.244	0.1559	A₁	0.9597
3075	3.252	0.9032	B₂	0.9597
3075	3.252	0	A₂	0.9597
1609	6.217	0	A₂	0.9691
1608	6.217	0.029	B₂	0.9691
1595	6.271	0.1983	A₁	0.9691
1593	6.278	0	A₂	0.9691
1574	6.353	673.4	B₁	0.9691
1573	6.355	7.388	B₂	0.9691
1569	6.375	0.3615	A₁	0.9691
1564	6.394	3390	B₁	0.9691
1563	6.396	0	A₂	0.9691
1551	6.448	3.667	B₂	0.9691
1550	6.453	0.0202	A₁	0.9691
1545	6.471	90.72	B₁	0.9691
1507	6.634	0.8385	A₁	0.9691
1498	6.676	0	A₂	0.9691
1492	6.702	261.9	B₁	0.9691
1490	6.71	0.6647	B₂	0.9691
1488	6.719	0.0478	B₂	0.9691
1483	6.743	0	A₂	0.9691
1476	6.774	107.7	B₁	0.9691
1465	6.827	0	A₂	0.9691
1459	6.852	0.0216	A₁	0.9691
1443	6.93	0.8145	A₁	0.9691
1436	6.965	6.875	B₂	0.9691
1435	6.966	44.66	B₁	0.9691
1421	7.037	8.413	B₁	0.9691
1406	7.113	0.0413	A₁	0.9691
1393	7.179	0	A₂	0.9691
1367	7.317	120.4	B₂	0.9691
1355	7.379	32.8	B₁	0.9691
1352	7.398	0	A₂	0.9691
1345	7.432	13.67	B₂	0.9691
1340	7.461	0.3695	A₁	0.9691
1339	7.468	509.1	B₁	0.9691
1328	7.53	0.0942	A₁	0.9691
1323	7.56	247.1	B₁	0.9691
1317	7.592	1.177	A₁	0.9691
1312	7.62	0	A₂	0.9691
1295	7.722	14.6	B₂	0.9691
1294	7.728	66.82	B₁	0.9691
1283	7.794	0	A₂	0.9691
1281	7.808	5.823	B₂	0.9691
1273	7.857	0.1053	A₁	0.9691
1260	7.939	0	A₂	0.9691
1252	7.986	901.5	B₁	0.9691
1248	8.01	57.22	B₂	0.9691
1245	8.032	0.0986	A₁	0.9691
1230	8.132	2828	B₁	0.9691
1221	8.189	0	A₂	0.9691
1204	8.307	0.0259	A₁	0.9691
1197	8.352	125.9	B₁	0.9691
1193	8.379	4.136	B₂	0.9691
1191	8.395	0	A₂	0.9691
1177	8.495	0.0424	A₁	0.9691
1175	8.511	62.3	B₁	0.9691
1150	8.697	2.982	B₂	0.9691
1145	8.736	0	A₂	0.9691
1127	8.873	8.557	B₂	0.9691
1115	8.967	0	A₂	0.9691
1115	8.972	0.0214	A₁	0.9691
1101	9.086	667	B₁	0.9691
1087	9.199	4.87	B₁	0.9691
1083	9.23	0.1032	A₁	0.9691
1079	9.265	0.5865	B₂	0.9691
1073	9.318	0	A₂	0.9794
1067	9.371	0.9317	B₁	0.9794
1063	9.408	0.0001	A₁	0.9794
1034	9.669	48.42	B₁	0.9794
1001	9.988	0.0002	A₁	0.9794
997.9	10.02	11.78	B₂	0.9794
990.3	10.1	3.187	B₂	0.9794
984.7	10.15	0	A₂	0.9794
979.9	10.2	0.0041	B₂	0.9794
979.9	10.21	0	A₂	0.9794
960.7	10.41	0.0769	A₁	0.9794
959.7	10.42	0.0509	B₂	0.9794
959.6	10.42	0.0518	B₁	0.9794
958.7	10.43	0	A₂	0.9794
932.8	10.72	0.3855	A₁	0.9794
932.3	10.73	0.0165	B₁	0.9794
921.9	10.85	0	A₂	0.9794
898.8	11.13	0.0192	B₂	0.9794
894	11.19	0.327	A₁	0.9794
893	11.2	0	A₂	0.9794
890.1	11.23	0.23	B₁	0.9794
855.7	11.69	0.3459	B₂	0.9794
855.2	11.69	0	A₂	0.9794
842.6	11.87	29.65	A₁	0.9794
842.2	11.87	0.4012	B₂	0.9794
831.6	12.02	39.55	B₁	0.9794
813.8	12.29	7.284	B₂	0.9794
813.1	12.3	0	A₂	0.9794
813	12.3	0.1346	B₂	0.9794
794.2	12.59	0.4061	B₁	0.9794
793.7	12.6	47.75	A₁	0.9794
783.2	12.77	0.2848	A₁	0.9794
772.1	12.95	246	B₁	0.9794
769	13	0.2498	A₁	0.9794
756.9	13.21	0	A₂	0.9794
755.3	13.24	0.0895	B₁	0.9794
755.1	13.24	169.2	A₁	0.9794
749.7	13.34	0	A₂	0.9794
744.7	13.43	0.3887	B₂	0.9794
739.3	13.53	0.5509	B₂	0.9794
738.5	13.54	0	A₂	0.9794
709.7	14.09	0.3591	B₂	0.9794
697.4	14.34	0	A₂	0.9794
689.1	14.51	1.981	B₁	0.9794
686.7	14.56	5.794	B₂	0.9794
684.6	14.61	14.65	A₁	0.9794
670.1	14.92	0.1073	A₁	0.9794
662	15.11	0	A₂	0.9794
637.2	15.69	180.7	B₁	0.9794
620.2	16.12	0.0595	A₁	0.9794
617.1	16.21	0.0661	B₁	0.9794
615.1	16.26	0	A₂	0.9794
613.3	16.31	0.1555	B₂	0.9794
602.6	16.59	2.074	B₂	0.9794
601.9	16.61	0	A₂	0.9794
592.2	16.89	3.954	A₁	0.9794
588.3	17	0.4496	B₂	0.9794
565.6	17.68	0	A₂	0.9794
538.4	18.58	0	A₂	0.9794
531	18.83	0.1386	B₂	0.9794
530.5	18.85	0.0924	B₁	0.9794
529.6	18.88	0	A₂	0.9794
500.8	19.97	0.1739	B₁	0.9794
496.6	20.14	2.479	A₁	0.9794
482.8	20.71	0.0456	B₂	0.9794
478.5	20.9	0.0123	B₂	0.9794
463.7	21.57	0	A₂	0.9794
459.1	21.78	0.0045	A₁	0.9794
451.1	22.17	11.77	B₁	0.9794
429.4	23.29	0.4316	A₁	0.9794
422.2	23.69	0.4698	A₁	0.9794
420.9	23.76	2.46	B₁	0.9794
409.2	24.44	0.8406	B₂	0.9794
400.3	24.98	0	A₁	0.9794
391.9	25.52	1.545	B₁	0.9794
388.9	25.72	0	A₂	0.9794
377.3	26.5	10.2	B₁	0.9794
352.7	28.35	0.0011	A₁	0.9794
337.3	29.65	32.2	B₁	0.9794
328.9	30.41	0.0016	B₂	0.9794
308	32.47	0	A₂	0.9794
281	35.58	0	A₂	0.9794
273.3	36.59	0.3921	A₁	0.9794
259.6	38.52	2.681	B₂	0.9794
256.4	39	0.1813	B₁	0.9794
199.4	50.16	2.104	A₁	0.9794
182.6	54.76	0.0917	B₂	0.9794
177.8	56.24	0	A₂	0.9794
165.5	60.43	0.0338	A₁	0.9794
158	63.3	0	A₂	0.9794
127.6	78.39	0.009	B₁	0.9794
116.3	85.99	0.0564	B₂	0.9794
110.6	90.45	4.14	A₁	0.9794
109.1	91.68	0.0635	B₁	0.9794
71.73	139.4	0.0175	B₂	0.9794
68.51	146	0	A₂	0.9794
64.9	154.1	0.0007	B₂	0.9794
60.91	164.2	0.8	A₁	0.9794
19.7	507.6	0.169	B₁	0.9794
10.54	948.8	0.0135	A₁	0.9794
9.938	1006	0	A₂	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