NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3127	3.198	11.78	A	0.9597
3124	3.201	33.95	A	0.9597
3104	3.222	79.08	A	0.9597
3100	3.226	92.33	A	0.9597
3098	3.228	32.89	A	0.9597
3097	3.229	125.6	A	0.9597
3096	3.23	54.27	A	0.9597
3093	3.233	13.31	A	0.9597
3091	3.235	6.94	A	0.9597
3089	3.237	11.84	A	0.9597
3083	3.244	17.16	A	0.9597
3081	3.246	4.394	A	0.9597
3080	3.247	7.824	A	0.9597
3077	3.25	4.88	A	0.9597
3076	3.251	9.512	A	0.9597
3068	3.259	2.661	A	0.9597
3068	3.26	0.0461	A	0.9597
3063	3.265	62.85	A	0.9597
3062	3.266	16.26	A	0.9597
3060	3.268	57.87	A	0.9597
3056	3.273	90.08	A	0.9597
3046	3.283	3.884	A	0.9597
3044	3.285	19.1	A	0.9597
3041	3.289	55.7	A	0.9597
3039	3.29	49.13	A	0.9597
3038	3.291	71.44	A	0.9597
1613	6.201	1.448	A	0.9691
1608	6.218	9.888	A	0.9691
1607	6.225	9.143	A	0.9691
1602	6.241	104.9	A	0.9691
1600	6.251	28.79	A	0.9691
1593	6.279	112.4	A	0.9691
1582	6.32	1963	A	0.9691
1576	6.345	219.2	A	0.9691
1574	6.353	83.83	A	0.9691
1567	6.381	115.5	A	0.9691
1562	6.402	345.1	A	0.9691
1557	6.422	9.97	A	0.9691
1549	6.457	1355	A	0.9691
1535	6.515	422.8	A	0.9691
1530	6.536	14.53	A	0.9691
1525	6.556	86.16	A	0.9691
1523	6.568	20.19	A	0.9691
1510	6.623	34.59	A	0.9691
1497	6.681	51.51	A	0.9691
1495	6.689	79.65	A	0.9691
1483	6.742	3.364	A	0.9691
1481	6.754	114.6	A	0.9691
1473	6.787	11.04	A	0.9691
1471	6.8	55.08	A	0.9691
1459	6.853	30.8	A	0.9691
1454	6.876	27.65	A	0.9691
1444	6.924	16.67	A	0.9691
1443	6.932	466.8	A	0.9691
1434	6.975	363.1	A	0.9691
1422	7.033	30.32	A	0.9691
1418	7.052	142.2	A	0.9691
1415	7.067	26.91	A	0.9691
1387	7.208	25.83	A	0.9691
1381	7.241	203.1	A	0.9691
1375	7.271	1.905	A	0.9691
1361	7.345	54	A	0.9691
1355	7.382	87.51	A	0.9691
1350	7.406	65.73	A	0.9691
1347	7.423	276	A	0.9691
1339	7.467	114.6	A	0.9691
1334	7.494	133.6	A	0.9691
1326	7.539	34.83	A	0.9691
1324	7.553	576.2	A	0.9691
1323	7.56	70.67	A	0.9691
1315	7.607	321.2	A	0.9691
1312	7.623	36.19	A	0.9691
1310	7.631	27.62	A	0.9691
1299	7.696	18.78	A	0.9691
1296	7.715	390.6	A	0.9691
1292	7.74	102.9	A	0.9691
1288	7.761	495.4	A	0.9691
1280	7.811	139.6	A	0.9691
1271	7.868	143.9	A	0.9691
1265	7.905	814.5	A	0.9691
1253	7.978	84.61	A	0.9691
1247	8.017	49.28	A	0.9691
1244	8.037	19.95	A	0.9691
1239	8.072	146.5	A	0.9691
1235	8.1	50.42	A	0.9691
1234	8.104	117	A	0.9691
1229	8.138	1198	A	0.9691
1223	8.177	747.5	A	0.9691
1212	8.249	717	A	0.9691
1208	8.276	76.97	A	0.9691
1189	8.41	11.53	A	0.9691
1180	8.474	2.365	A	0.9691
1170	8.545	50.8	A	0.9691
1165	8.584	15.85	A	0.9691
1161	8.613	53.32	A	0.9691
1160	8.624	4.91	A	0.9691
1144	8.741	5.523	A	0.9691
1127	8.876	0.5109	A	0.9691
1124	8.895	15.17	A	0.9691
1112	8.996	12.96	A	0.9691
1105	9.047	54.32	A	0.9691
1102	9.074	52.64	A	0.9691
1100	9.088	0.4216	A	0.9691
1088	9.191	4.696	A	0.9794
1072	9.332	22.58	A	0.9794
1068	9.361	18.91	A	0.9794
1062	9.413	19.09	A	0.9794
1059	9.44	34.17	A	0.9794
1054	9.488	111.2	A	0.9794
1043	9.585	33.13	A	0.9794
1028	9.729	11.19	A	0.9794
996.6	10.03	20.51	A	0.9794
995.8	10.04	68.3	A	0.9794
992.3	10.08	29.1	A	0.9794
986.3	10.14	6.799	A	0.9794
941.1	10.63	0.0215	A	0.9794
934.2	10.7	0.0175	A	0.9794
933.5	10.71	4.623	A	0.9794
930	10.75	0.0026	A	0.9794
914.8	10.93	0.0221	A	0.9794
910.8	10.98	0.9207	A	0.9794
907.3	11.02	1.849	A	0.9794
896.9	11.15	0.0995	A	0.9794
887.1	11.27	0.4622	A	0.9794
885.1	11.3	0.0341	A	0.9794
882.9	11.33	0.1979	A	0.9794
871.8	11.47	0.0879	A	0.9794
869.7	11.5	131.1	A	0.9794
860.9	11.62	0.774	A	0.9794
851.4	11.75	19	A	0.9794
844.2	11.85	0.8856	A	0.9794
840.7	11.89	2.406	A	0.9794
831.3	12.03	0.7635	A	0.9794
829.9	12.05	0.5893	A	0.9794
810.9	12.33	0.4332	A	0.9794
801.7	12.47	4.208	A	0.9794
796.7	12.55	1.995	A	0.9794
790.1	12.66	9.976	A	0.9794
789.5	12.67	5.334	A	0.9794
785.9	12.72	1.236	A	0.9794
782.9	12.77	43.58	A	0.9794
775.1	12.9	6.961	A	0.9794
771.9	12.95	0.4216	A	0.9794
769.3	13	14.3	A	0.9794
765.6	13.06	37.15	A	0.9794
762.6	13.11	10.82	A	0.9794
758.1	13.19	11.79	A	0.9794
749.1	13.35	18.14	A	0.9794
746	13.4	33.72	A	0.9794
743	13.46	45.46	A	0.9794
735.1	13.6	17.99	A	0.9794
733.2	13.64	2.393	A	0.9794
732.8	13.65	2.269	A	0.9794
730.2	13.69	19.46	A	0.9794
720.7	13.88	0.6419	A	0.9794
709.7	14.09	5.757	A	0.9794
708.4	14.12	14.63	A	0.9794
703.4	14.22	2.505	A	0.9794
699.8	14.29	7.744	A	0.9794
696.8	14.35	1.848	A	0.9794
688.7	14.52	0.047	A	0.9794
686.7	14.56	0.4257	A	0.9794
676	14.79	11.18	A	0.9794
666.5	15	0.247	A	0.9794
657.7	15.2	14.32	A	0.9794
646.9	15.46	0.5477	A	0.9794
633.8	15.78	0.7138	A	0.9794
628.4	15.91	0.3956	A	0.9794
626.1	15.97	10.01	A	0.9794
623.1	16.05	7.853	A	0.9794
618.9	16.16	2.656	A	0.9794
617.6	16.19	2.54	A	0.9794
608.8	16.43	0.0485	A	0.9794
603.7	16.57	2.066	A	0.9794
594.6	16.82	0.1426	A	0.9794
591.9	16.89	19.52	A	0.9794
577	17.33	0.3089	A	0.9794
563.4	17.75	1.645	A	0.9794
556.7	17.96	1.952	A	0.9794
556.3	17.98	9.179	A	0.9794
544.7	18.36	1.074	A	0.9794
536.5	18.64	0.1595	A	0.9794
531.5	18.82	0.4861	A	0.9794
525.5	19.03	0.2397	A	0.9794
523.2	19.11	0.3363	A	0.9794
495.4	20.18	0.0552	A	0.9794
491.6	20.34	0.4225	A	0.9794
485.5	20.6	15.66	A	0.9794
479.3	20.87	1.317	A	0.9794
477	20.96	3.736	A	0.9794
465.9	21.46	0.2891	A	0.9794
449.3	22.26	0.6787	A	0.9794
445.8	22.43	0.5065	A	0.9794
442.6	22.59	2.917	A	0.9794
438.9	22.79	9.793	A	0.9794
432.1	23.14	3.492	A	0.9794
416.8	23.99	2.008	A	0.9794
409.1	24.45	59.67	A	0.9794
408.8	24.46	0.19	A	0.9794
402.3	24.86	1.974	A	0.9794
387.4	25.82	2.006	A	0.9794
382.7	26.13	0.3041	A	0.9794
360.1	27.77	5.729	A	0.9794
346.7	28.84	0.2076	A	0.9794
323.1	30.95	2.807	A	0.9794
321.7	31.09	0.1042	A	0.9794
312.3	32.02	0.021	A	0.9794
302.7	33.03	0.1648	A	0.9794
289.7	34.52	1.796	A	0.9794
282.4	35.41	0.0518	A	0.9794
274.3	36.45	3.748	A	0.9794
272.4	36.71	0.5385	A	0.9794
252.4	39.62	0.0715	A	0.9794
238.5	41.93	0.691	A	0.9794
217.3	46.01	1.481	A	0.9794
212.4	47.09	0.4126	A	0.9794
179	55.86	0.1172	A	0.9794
150.7	66.36	1.428	A	0.9794
138.1	72.39	0.014	A	0.9794
133.4	74.97	0.1543	A	0.9794
131.3	76.17	0.3255	A	0.9794
124	80.65	1.057	A	0.9794
119.6	83.59	0.0023	A	0.9794
106.8	93.59	0.3109	A	0.9794
71.03	140.8	0.3753	A	0.9794
68.94	145.1	0.1048	A	0.9794
68.26	146.5	0.0164	A	0.9794
58.35	171.4	0.1692	A	0.9794
43.54	229.7	0.0122	A	0.9794
29.17	342.8	0.0007	A	0.9794
26.59	376.2	0.0197	A	0.9794
15.06	663.9	0.0145	A	0.9794
8.89	1125	0.0045	A	0.9794
6.104	1638	0.0032	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