NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3159	3.166	14.49	A	0.9597
3154	3.17	4.334	A	0.9597
3154	3.17	29.69	B	0.9597
3153	3.171	8.061	A	0.9597
3121	3.205	32.92	A	0.9597
3120	3.205	49.35	B	0.9597
3108	3.218	0.0797	B	0.9597
3106	3.219	0.0773	B	0.9597
3104	3.221	0.4915	A	0.9597
3104	3.222	14.55	A	0.9597
3104	3.222	14.76	B	0.9597
3102	3.223	18.54	A	0.9597
3100	3.225	26.22	B	0.9597
3100	3.226	8.281	A	0.9597
3099	3.227	17.75	B	0.9597
3099	3.227	4.174	A	0.9597
3086	3.241	0.1043	B	0.9597
3086	3.241	19.35	A	0.9597
3085	3.241	44.27	B	0.9597
3085	3.241	2.13	A	0.9597
3079	3.247	2.963	B	0.9597
3079	3.248	13.66	A	0.9597
3074	3.254	1.066	B	0.9597
3073	3.254	0.2268	A	0.9597
3073	3.254	0.2687	B	0.9597
3073	3.254	0.8435	A	0.9597
1612	6.202	2.018	A	0.9691
1612	6.202	12.66	B	0.9691
1610	6.211	1.196	B	0.9691
1609	6.215	35.22	A	0.9691
1593	6.279	21.91	A	0.9691
1587	6.303	60.42	B	0.9691
1585	6.307	180	B	0.9691
1582	6.322	273.4	B	0.9691
1580	6.327	32.04	A	0.9691
1577	6.34	4.84	A	0.9691
1573	6.357	5.455	A	0.9691
1572	6.363	0.0638	B	0.9691
1570	6.368	39.03	A	0.9691
1569	6.373	1222	B	0.9691
1542	6.483	32.96	A	0.9691
1538	6.502	14.17	B	0.9691
1521	6.573	148.5	A	0.9691
1517	6.592	0.0636	A	0.9691
1513	6.608	2.474	B	0.9691
1505	6.645	0.3099	A	0.9691
1502	6.656	0.7793	B	0.9691
1489	6.716	15.99	B	0.9691
1484	6.739	2.532	A	0.9691
1481	6.752	1.186	B	0.9691
1476	6.775	2.6	A	0.9691
1466	6.819	24.61	B	0.9691
1463	6.835	15.12	B	0.9691
1460	6.848	0.2441	A	0.9691
1459	6.854	189.9	B	0.9691
1449	6.899	5.449	A	0.9691
1440	6.946	52.93	B	0.9691
1436	6.964	0.757	A	0.9691
1435	6.966	5.611	B	0.9691
1421	7.04	0.2337	A	0.9691
1404	7.125	34.91	A	0.9691
1402	7.132	17.02	B	0.9691
1400	7.145	12.24	B	0.9691
1394	7.172	0.0026	A	0.9691
1388	7.203	6.247	A	0.9691
1379	7.252	55.72	B	0.9691
1369	7.303	0.185	A	0.9691
1369	7.304	150.2	B	0.9691
1358	7.362	1.464	A	0.9691
1353	7.392	12.74	B	0.9691
1351	7.402	386.1	A	0.9691
1348	7.418	2.085	B	0.9691
1335	7.49	32.6	A	0.9691
1335	7.491	243.1	B	0.9691
1333	7.501	105	B	0.9691
1333	7.504	0.2727	A	0.9691
1320	7.578	29.34	A	0.9691
1319	7.581	0.4007	B	0.9691
1317	7.595	138.3	B	0.9691
1315	7.605	12.67	B	0.9691
1301	7.685	31.16	A	0.9691
1297	7.709	53.88	B	0.9691
1292	7.739	26.42	A	0.9691
1286	7.774	3.67	A	0.9691
1285	7.784	326.7	B	0.9691
1273	7.855	27.99	A	0.9691
1259	7.945	0.481	B	0.9691
1256	7.959	19.62	A	0.9691
1252	7.988	22.17	A	0.9691
1247	8.021	566.4	B	0.9691
1235	8.097	159.4	B	0.9691
1228	8.146	28.51	A	0.9691
1226	8.156	373	B	0.9691
1206	8.291	0.0543	A	0.9691
1204	8.307	161.3	B	0.9691
1196	8.364	0.1086	B	0.9691
1190	8.401	3.289	A	0.9691
1179	8.48	84.12	B	0.9691
1179	8.483	6.159	A	0.9691
1176	8.506	0.0513	A	0.9691
1175	8.51	5.822	B	0.9691
1159	8.625	15.83	B	0.9691
1144	8.743	13.82	A	0.9691
1138	8.786	266.4	B	0.9691
1132	8.831	1.993	A	0.9691
1129	8.856	46.49	B	0.9691
1120	8.927	0.0265	A	0.9691
1109	9.02	1.582	A	0.9691
1108	9.023	84.9	B	0.9691
1098	9.109	6.129	B	0.9691
1085	9.214	5.455	A	0.9691
1078	9.28	16.59	B	0.9794
1077	9.285	0.6298	A	0.9794
1075	9.299	0.5293	B	0.9794
1069	9.359	5.604	A	0.9794
1060	9.433	0.0328	B	0.9794
1054	9.49	7.032	A	0.9794
1043	9.585	23.97	B	0.9794
1011	9.893	273.9	B	0.9794
1004	9.96	0.6142	A	0.9794
1002	9.978	9.168	A	0.9794
987.2	10.13	0.1781	A	0.9794
976.2	10.24	0.077	B	0.9794
976.2	10.24	0.0067	A	0.9794
973.7	10.27	0.0373	B	0.9794
972.9	10.28	0.0002	A	0.9794
956.9	10.45	0.2357	B	0.9794
955.7	10.46	0.0081	A	0.9794
939.2	10.65	10.36	B	0.9794
930.8	10.74	2.392	B	0.9794
929.4	10.76	0.0018	A	0.9794
927	10.79	0.0922	B	0.9794
924	10.82	0.0004	A	0.9794
921	10.86	0.0009	A	0.9794
895.9	11.16	162.4	B	0.9794
891.4	11.22	1.548	B	0.9794
884.9	11.3	0.0052	A	0.9794
868.6	11.51	50.95	B	0.9794
859.9	11.63	0.5753	B	0.9794
855.8	11.69	0.0083	A	0.9794
855.6	11.69	8.536	A	0.9794
854.4	11.7	3.192	B	0.9794
851.3	11.75	0.6583	B	0.9794
848.3	11.79	0.0272	A	0.9794
828.1	12.08	14.77	B	0.9794
825.9	12.11	0.057	A	0.9794
812.8	12.3	13.3	B	0.9794
812.8	12.3	8.289	A	0.9794
807.7	12.38	72.08	B	0.9794
796.2	12.56	5.606	A	0.9794
796	12.56	6.955	B	0.9794
794.8	12.58	2.221	A	0.9794
792.8	12.61	14.2	B	0.9794
771.1	12.97	0.3103	B	0.9794
759.3	13.17	3.518	A	0.9794
758.9	13.18	0.0046	A	0.9794
757.5	13.2	59.7	B	0.9794
754.8	13.25	0.0015	A	0.9794
751.5	13.31	69.79	B	0.9794
748	13.37	0.2361	A	0.9794
743.9	13.44	42.45	B	0.9794
737.2	13.56	0.1095	A	0.9794
726.2	13.77	0.3459	B	0.9794
721.1	13.87	15.47	B	0.9794
720.5	13.88	0.1393	A	0.9794
717.3	13.94	2.367	B	0.9794
698.8	14.31	9.954	A	0.9794
687.2	14.55	0.3776	B	0.9794
685.1	14.6	0.1008	A	0.9794
684	14.62	0.5028	B	0.9794
683	14.64	4.718	B	0.9794
682	14.66	18.63	A	0.9794
667.5	14.98	0.0065	A	0.9794
664.8	15.04	2.895	A	0.9794
664.1	15.06	0.0713	A	0.9794
651.4	15.35	0.0752	A	0.9794
647.8	15.44	40.62	B	0.9794
647.2	15.45	40.65	B	0.9794
645	15.5	0	A	0.9794
636.5	15.71	2.782	B	0.9794
632.8	15.8	4.016	B	0.9794
624.7	16.01	0.3356	A	0.9794
618	16.18	1.812	A	0.9794
616.8	16.21	5.086	B	0.9794
605	16.53	0.9651	B	0.9794
603.3	16.58	0.0328	A	0.9794
596.3	16.77	0.1967	B	0.9794
587.6	17.02	13.17	B	0.9794
576.3	17.35	4.758	B	0.9794
572.8	17.46	2.344	B	0.9794
566.3	17.66	0.5435	B	0.9794
563.8	17.74	0.0016	A	0.9794
552.7	18.09	0.0005	A	0.9794
552	18.12	3.943	B	0.9794
548.9	18.22	0.2193	A	0.9794
542	18.45	0.0866	A	0.9794
541.2	18.48	0.0212	B	0.9794
535.6	18.67	0.7359	B	0.9794
525.5	19.03	0.5952	A	0.9794
519.5	19.25	0.0001	A	0.9794
507.9	19.69	0.527	B	0.9794
481.9	20.75	0.1196	B	0.9794
480.2	20.82	0.153	B	0.9794
471.5	21.21	0.8146	A	0.9794
470.2	21.27	0.1538	A	0.9794
464.2	21.54	0.0006	A	0.9794
459.2	21.78	2.1	B	0.9794
454.8	21.99	0.1026	A	0.9794
454.5	22	4.652	B	0.9794
440.7	22.69	2.201	B	0.9794
430.8	23.21	0.0155	A	0.9794
411.6	24.3	8.55	B	0.9794
409	24.45	1.532	A	0.9794
400.7	24.96	0.1198	A	0.9794
387	25.84	3.826	B	0.9794
381.8	26.19	0.0041	A	0.9794
373.6	26.77	0.4614	B	0.9794
363.5	27.51	0.5604	A	0.9794
350.6	28.52	0.0054	A	0.9794
341.3	29.3	0.9469	B	0.9794
339.7	29.44	0.7019	B	0.9794
307.8	32.49	0.3485	B	0.9794
300.3	33.3	0.1176	B	0.9794
293.9	34.03	0.8085	A	0.9794
284.4	35.16	0.5075	A	0.9794
282.1	35.44	0.1621	A	0.9794
263.9	37.89	0.0985	B	0.9794
252.1	39.67	4.366	B	0.9794
238.6	41.91	0.0015	A	0.9794
231.3	43.23	1.9	B	0.9794
196.9	50.78	0.5523	A	0.9794
191.7	52.15	1.632	B	0.9794
180.8	55.3	0.011	A	0.9794
177.1	56.48	33.89	B	0.9794
160.3	62.37	0.4381	A	0.9794
152.9	65.41	0.3108	B	0.9794
149.2	67.03	0.1447	B	0.9794
143.6	69.66	0.0092	A	0.9794
128.8	77.64	0.3773	B	0.9794
126.5	79.03	0.0305	A	0.9794
109.7	91.14	0.7154	A	0.9794
102.8	97.29	0.7199	B	0.9794
82.57	121.1	0.001	A	0.9794
68.56	145.9	0.6214	B	0.9794
67.26	148.7	0.1674	B	0.9794
62.3	160.5	0	A	0.9794
45.77	218.5	0.0001	A	0.9794
42.24	236.7	0.0034	B	0.9794
40.83	244.9	1.419	B	0.9794
9.653	1036	0.0002	A	0.9794
6.399	1563	0.0204	B	0.9794
2.071	4829	0	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