NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3127	3.198	26.2	A	0.9597
3100	3.226	58.75	A	0.9597
3098	3.228	110.8	A	0.9597
3096	3.23	63.66	A	0.9597
3094	3.232	55.05	A	0.9597
3092	3.234	14.81	A	0.9597
3088	3.238	13.05	A	0.9597
3082	3.245	12.87	A	0.9597
3079	3.248	0.6922	A	0.9597
3077	3.25	2.749	A	0.9597
3074	3.253	6.865	A	0.9597
3073	3.254	1.285	A	0.9597
3063	3.265	0.3136	A	0.9597
3056	3.272	72.52	A	0.9597
3052	3.276	78.59	A	0.9597
3041	3.289	77.23	A	0.9597
3039	3.29	7.109	A	0.9597
3035	3.295	35.02	A	0.9597
3034	3.296	59.85	A	0.9597
3029	3.302	96.69	A	0.9597
1608	6.219	10.25	A	0.9691
1604	6.233	4.642	A	0.9691
1594	6.272	256.4	A	0.9691
1583	6.318	26.68	A	0.9691
1578	6.336	87.83	A	0.9691
1575	6.351	244.7	A	0.9691
1569	6.374	28.35	A	0.9691
1563	6.398	196.4	A	0.9691
1559	6.415	2.244	A	0.9691
1537	6.506	203.7	A	0.9691
1525	6.559	134.6	A	0.9691
1519	6.583	164.5	A	0.9691
1510	6.624	86.63	A	0.9691
1493	6.698	48.99	A	0.9691
1491	6.707	85.65	A	0.9691
1480	6.758	75.49	A	0.9691
1472	6.795	93.12	A	0.9691
1467	6.817	6.01	A	0.9691
1465	6.827	129.8	A	0.9691
1457	6.863	303.4	A	0.9691
1441	6.941	328.9	A	0.9691
1434	6.972	7.927	A	0.9691
1417	7.059	17.49	A	0.9691
1408	7.1	45.47	A	0.9691
1392	7.183	39.05	A	0.9691
1382	7.235	14.78	A	0.9691
1367	7.317	6.732	A	0.9691
1364	7.332	31.69	A	0.9691
1357	7.369	113	A	0.9691
1346	7.427	182.1	A	0.9691
1336	7.484	30.44	A	0.9691
1334	7.494	57.28	A	0.9691
1330	7.521	107.2	A	0.9691
1319	7.583	50.88	A	0.9691
1318	7.585	32.9	A	0.9691
1308	7.646	108.8	A	0.9691
1302	7.683	40.81	A	0.9691
1297	7.708	506.1	A	0.9691
1285	7.783	220.3	A	0.9691
1278	7.823	221.8	A	0.9691
1265	7.906	89.26	A	0.9691
1247	8.021	31.81	A	0.9691
1247	8.022	32	A	0.9691
1243	8.043	147.1	A	0.9691
1236	8.091	51.26	A	0.9691
1224	8.168	212.6	A	0.9691
1216	8.22	193	A	0.9691
1203	8.316	26.82	A	0.9691
1195	8.369	89.68	A	0.9691
1179	8.483	881.8	A	0.9691
1171	8.539	174.5	A	0.9691
1163	8.597	103.5	A	0.9691
1156	8.648	451.6	A	0.9691
1155	8.659	56.93	A	0.9691
1143	8.75	31.82	A	0.9691
1125	8.891	210.1	A	0.9691
1112	8.996	9.498	A	0.9691
1104	9.057	51.13	A	0.9691
1099	9.101	38.29	A	0.9691
1097	9.115	65.98	A	0.9691
1086	9.205	82.6	A	0.9794
1073	9.315	6.597	A	0.9794
1066	9.379	36.52	A	0.9794
1063	9.407	47.58	A	0.9794
1047	9.551	8.792	A	0.9794
1029	9.719	68.74	A	0.9794
992.3	10.08	4.112	A	0.9794
990.4	10.1	140.4	A	0.9794
987.4	10.13	35.27	A	0.9794
931.3	10.74	0.1382	A	0.9794
924.1	10.82	0.002	A	0.9794
908	11.01	0.1022	A	0.9794
907	11.03	1.431	A	0.9794
903.3	11.07	136	A	0.9794
899.6	11.12	1.972	A	0.9794
890.2	11.23	1.034	A	0.9794
886.1	11.29	0.5912	A	0.9794
871.9	11.47	36.49	A	0.9794
862.9	11.59	0.3976	A	0.9794
850.7	11.75	54.75	A	0.9794
840.7	11.9	5.917	A	0.9794
834.4	11.98	7.571	A	0.9794
827	12.09	1.12	A	0.9794
824.9	12.12	0.7037	A	0.9794
808.8	12.36	5.752	A	0.9794
798	12.53	24.55	A	0.9794
791.2	12.64	2.102	A	0.9794
787	12.71	0.5184	A	0.9794
782.6	12.78	4.556	A	0.9794
768.5	13.01	9.517	A	0.9794
766.6	13.05	3.659	A	0.9794
760.9	13.14	35.94	A	0.9794
752.7	13.28	18.41	A	0.9794
748.3	13.36	19.18	A	0.9794
743.4	13.45	41.77	A	0.9794
741.3	13.49	48.53	A	0.9794
728.7	13.72	43.11	A	0.9794
727.2	13.75	1.368	A	0.9794
720.2	13.89	4.439	A	0.9794
718.2	13.92	4.477	A	0.9794
713.5	14.02	8.768	A	0.9794
712.3	14.04	8.909	A	0.9794
708.2	14.12	4.752	A	0.9794
698.5	14.32	0.8866	A	0.9794
681.4	14.68	6	A	0.9794
673.8	14.84	17.58	A	0.9794
653.9	15.29	7.211	A	0.9794
650.6	15.37	3.393	A	0.9794
632	15.82	1.493	A	0.9794
629	15.9	1.265	A	0.9794
620.2	16.12	3.723	A	0.9794
615.2	16.26	1.404	A	0.9794
608.3	16.44	0.837	A	0.9794
606.6	16.48	1.058	A	0.9794
597.3	16.74	3.836	A	0.9794
586.4	17.05	1.412	A	0.9794
583.8	17.13	0.6261	A	0.9794
566.8	17.64	0.088	A	0.9794
549.6	18.2	1.611	A	0.9794
546.8	18.29	0.1293	A	0.9794
537.7	18.6	0.5425	A	0.9794
533.4	18.75	1.658	A	0.9794
522.1	19.15	2.029	A	0.9794
513.1	19.49	4.934	A	0.9794
510.3	19.6	0.2417	A	0.9794
494	20.24	0.5187	A	0.9794
486.1	20.57	0.6038	A	0.9794
468.3	21.35	0.0209	A	0.9794
462.4	21.63	1.429	A	0.9794
450.9	22.18	5.113	A	0.9794
438.9	22.78	1.434	A	0.9794
437	22.88	0.7356	A	0.9794
424.5	23.56	21.97	A	0.9794
412.2	24.26	22.1	A	0.9794
375.6	26.63	0.4926	A	0.9794
368.6	27.13	10.43	A	0.9794
341	29.33	2.063	A	0.9794
339.1	29.49	4.983	A	0.9794
327.5	30.53	25.79	A	0.9794
314.8	31.77	0.9689	A	0.9794
299.6	33.38	0.8117	A	0.9794
295.4	33.85	3.606	A	0.9794
277.8	35.99	0.7205	A	0.9794
273.5	36.57	4.315	A	0.9794
262.8	38.06	0.0073	A	0.9794
244.8	40.84	3.184	A	0.9794
207	48.31	0.8051	A	0.9794
202.6	49.37	5.04	A	0.9794
168.6	59.32	0.3939	A	0.9794
142.2	70.32	0.1707	A	0.9794
125.2	79.86	0.3179	A	0.9794
121.3	82.44	0.4271	A	0.9794
113.4	88.18	0.1571	A	0.9794
107.3	93.19	0.0724	A	0.9794
76.59	130.6	0.3186	A	0.9794
68.86	145.2	0.0333	A	0.9794
53.67	186.3	0.0604	A	0.9794
27.01	370.3	0.0067	A	0.9794
14.56	686.9	0.0071	A	0.9794
11.27	887.1	0.0278	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