NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3127	3.198	16.77	A	0.9597
3118	3.207	56.31	A	0.9597
3118	3.208	6.303	A	0.9597
3108	3.217	0.4143	A	0.9597
3091	3.235	43.02	A	0.9597
3091	3.236	197.7	A	0.9597
3088	3.239	0.4077	A	0.9597
3087	3.239	0.1957	A	0.9597
3085	3.242	1.054	A	0.9597
3085	3.242	21.51	A	0.9597
3079	3.248	40.7	A	0.9597
3078	3.249	32.36	A	0.9597
3070	3.257	12.58	A	0.9597
3070	3.257	23.96	A	0.9597
3057	3.271	69.89	A	0.9597
3057	3.271	45.36	A	0.9597
3056	3.273	65.58	A	0.9597
3052	3.277	59.79	A	0.9597
3052	3.277	40.84	A	0.9597
3039	3.29	12.61	A	0.9597
3039	3.29	22.09	A	0.9597
3039	3.291	3.566	A	0.9597
3034	3.296	28.46	A	0.9597
3034	3.296	48.98	A	0.9597
1607	6.223	20.34	A	0.9691
1606	6.228	14	A	0.9691
1605	6.23	1.696	A	0.9691
1596	6.264	10.18	A	0.9691
1596	6.267	17.62	A	0.9691
1590	6.289	2.438	A	0.9691
1572	6.36	0.1585	A	0.9691
1568	6.378	1667	A	0.9691
1565	6.389	1260	A	0.9691
1565	6.39	132.8	A	0.9691
1534	6.521	12.56	A	0.9691
1532	6.527	28.65	A	0.9691
1503	6.653	2.071	A	0.9691
1500	6.665	0.7697	A	0.9691
1498	6.677	45.86	A	0.9691
1488	6.721	310.4	A	0.9691
1480	6.757	0.2172	A	0.9691
1461	6.844	77.83	A	0.9691
1455	6.871	115.7	A	0.9691
1452	6.889	22.55	A	0.9691
1446	6.916	44.27	A	0.9691
1435	6.971	31.5	A	0.9691
1435	6.971	246.4	A	0.9691
1431	6.99	1070	A	0.9691
1419	7.045	0.1662	A	0.9691
1414	7.073	0.9435	A	0.9691
1395	7.17	0.0156	A	0.9691
1383	7.23	576.8	A	0.9691
1347	7.423	9.119	A	0.9691
1344	7.441	0.7904	A	0.9691
1340	7.461	4.592	A	0.9691
1329	7.524	2.093	A	0.9691
1324	7.551	319	A	0.9691
1312	7.62	0.3002	A	0.9691
1307	7.651	52.37	A	0.9691
1306	7.655	1256	A	0.9691
1305	7.661	67.9	A	0.9691
1302	7.681	2.53	A	0.9691
1291	7.744	243	A	0.9691
1281	7.808	666.1	A	0.9691
1280	7.813	23.08	A	0.9691
1272	7.863	12.89	A	0.9691
1269	7.877	341.6	A	0.9691
1236	8.09	6.232	A	0.9691
1233	8.108	92.08	A	0.9691
1227	8.148	0.6233	A	0.9691
1224	8.169	278.8	A	0.9691
1220	8.195	298.6	A	0.9691
1212	8.25	11	A	0.9691
1187	8.422	508.9	A	0.9691
1170	8.548	27.18	A	0.9691
1166	8.579	2.527	A	0.9691
1164	8.591	174	A	0.9691
1164	8.592	0.0892	A	0.9691
1154	8.662	12.43	A	0.9691
1154	8.665	63.21	A	0.9691
1121	8.922	1.886	A	0.9691
1120	8.927	6.881	A	0.9691
1108	9.028	11.45	A	0.9691
1097	9.116	1.827	A	0.9691
1091	9.168	71.09	A	0.9691
1071	9.34	0.2181	A	0.9794
1067	9.376	27.81	A	0.9794
1066	9.383	130.8	A	0.9794
1060	9.43	27.47	A	0.9794
1054	9.49	0.9412	A	0.9794
1053	9.496	272.2	A	0.9794
1044	9.579	12.09	A	0.9794
993.9	10.06	38.56	A	0.9794
993.2	10.07	0.77	A	0.9794
992.9	10.07	2.35	A	0.9794
990.3	10.1	69.07	A	0.9794
989.3	10.11	309.3	A	0.9794
932.1	10.73	0.0193	A	0.9794
931.4	10.74	0.0193	A	0.9794
931.2	10.74	0.0406	A	0.9794
918.7	10.88	0.0247	A	0.9794
918.1	10.89	0.0343	A	0.9794
899.9	11.11	4.058	A	0.9794
898.2	11.13	1.418	A	0.9794
897.3	11.14	0.5171	A	0.9794
882	11.34	1.551	A	0.9794
868.6	11.51	0.2462	A	0.9794
868.2	11.52	0.0654	A	0.9794
846.5	11.81	9.612	A	0.9794
840.2	11.9	0.382	A	0.9794
838.2	11.93	0.0732	A	0.9794
837.2	11.94	0.1496	A	0.9794
819	12.21	9.743	A	0.9794
817.4	12.23	0.4117	A	0.9794
807.3	12.39	0.7062	A	0.9794
803.2	12.45	0.85	A	0.9794
780.7	12.81	4.927	A	0.9794
774.3	12.91	0.5265	A	0.9794
763.1	13.11	54.76	A	0.9794
759.8	13.16	4.192	A	0.9794
749.4	13.34	42.35	A	0.9794
748.8	13.35	1.948	A	0.9794
746.2	13.4	28.05	A	0.9794
741.6	13.48	33.43	A	0.9794
734.1	13.62	0.6427	A	0.9794
729.7	13.7	0.1943	A	0.9794
725.5	13.78	66.4	A	0.9794
721.2	13.87	0.2548	A	0.9794
713.8	14.01	0.1378	A	0.9794
711.3	14.06	0.0563	A	0.9794
700.7	14.27	23.36	A	0.9794
696.8	14.35	11.3	A	0.9794
693.9	14.41	0.8346	A	0.9794
690.6	14.48	0.1595	A	0.9794
671.5	14.89	5.272	A	0.9794
670.1	14.92	2.62	A	0.9794
665.2	15.03	0.0256	A	0.9794
662.1	15.1	1.553	A	0.9794
651	15.36	0.1192	A	0.9794
631.9	15.82	1.748	A	0.9794
629.8	15.88	1.406	A	0.9794
623.8	16.03	6.042	A	0.9794
618.2	16.18	8.985	A	0.9794
617.9	16.18	14.43	A	0.9794
595.2	16.8	7.147	A	0.9794
592.8	16.87	0.247	A	0.9794
556.7	17.96	0.1347	A	0.9794
555.6	18	0.189	A	0.9794
554.2	18.04	0.0227	A	0.9794
548.9	18.22	3.897	A	0.9794
541.2	18.48	2.735	A	0.9794
522.9	19.12	0.0586	A	0.9794
509.4	19.63	0.7651	A	0.9794
490.3	20.4	5.867	A	0.9794
472.4	21.17	1.375	A	0.9794
451.9	22.13	0.006	A	0.9794
448.9	22.28	2.038	A	0.9794
440.3	22.71	0.1613	A	0.9794
436.6	22.9	0.1557	A	0.9794
433.2	23.08	0.1461	A	0.9794
425.9	23.48	5.147	A	0.9794
410	24.39	15.52	A	0.9794
408.4	24.48	2.804	A	0.9794
398.8	25.08	3.389	A	0.9794
396.7	25.21	5.669	A	0.9794
384.8	25.99	0.5088	A	0.9794
367.2	27.23	0.0033	A	0.9794
339.1	29.49	0.3505	A	0.9794
329.4	30.36	37.11	A	0.9794
293.4	34.08	0.8336	A	0.9794
276	36.23	0.0147	A	0.9794
270.7	36.95	0.0461	A	0.9794
262.9	38.04	7.297	A	0.9794
241.7	41.38	0.161	A	0.9794
231.5	43.2	0.5129	A	0.9794
191.6	52.2	4.429	A	0.9794
181.7	55.04	3.483	A	0.9794
163.4	61.21	0.1061	A	0.9794
144.9	69.03	0.158	A	0.9794
143	69.91	0.3673	A	0.9794
125.3	79.81	0.4333	A	0.9794
103.6	96.52	0.0593	A	0.9794
89.15	112.2	0.0168	A	0.9794
72.16	138.6	0.0248	A	0.9794
63.15	158.3	0.3145	A	0.9794
58.65	170.5	0.0246	A	0.9794
54.38	183.9	0.0462	A	0.9794
53.75	186	0.3188	A	0.9794
36.07	277.3	0.1124	A	0.9794
24.39	410.1	0.0413	A	0.9794
6.384	1566	0.0034	A	0.9794
2.158	4633	0.091	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