NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3124	3.201	9.715	A	0.9597
3122	3.203	29.39	A	0.9597
3104	3.221	93.21	A	0.9597
3104	3.222	64.11	A	0.9597
3101	3.224	63.38	A	0.9597
3101	3.225	107.5	A	0.9597
3099	3.227	43.77	A	0.9597
3097	3.229	52.2	A	0.9597
3094	3.232	9.644	A	0.9597
3093	3.234	6.341	A	0.9597
3092	3.234	9.1	A	0.9597
3084	3.242	2.512	A	0.9597
3083	3.243	12.57	A	0.9597
3082	3.245	3.384	A	0.9597
3081	3.245	0.1072	A	0.9597
3081	3.246	3.899	A	0.9597
3077	3.25	9.199	A	0.9597
3070	3.258	1.877	A	0.9597
3069	3.259	0.4605	A	0.9597
3063	3.265	3.946	A	0.9597
3063	3.265	120.6	A	0.9597
3057	3.271	104.5	A	0.9597
3052	3.277	31.64	A	0.9597
3047	3.282	92.57	A	0.9597
3046	3.283	27.92	A	0.9597
3042	3.287	52.84	A	0.9597
3041	3.289	74.12	A	0.9597
3040	3.29	68.84	A	0.9597
1610	6.212	4.941	A	0.9691
1609	6.216	9.712	A	0.9691
1605	6.232	65.48	A	0.9691
1603	6.239	39.9	A	0.9691
1595	6.271	544.5	A	0.9691
1591	6.285	119.2	A	0.9691
1588	6.297	111.9	A	0.9691
1582	6.323	247.3	A	0.9691
1579	6.333	1272	A	0.9691
1573	6.356	1282	A	0.9691
1569	6.373	56.31	A	0.9691
1567	6.38	1988	A	0.9691
1561	6.407	4.797	A	0.9691
1555	6.429	703.2	A	0.9691
1544	6.475	301.5	A	0.9691
1535	6.515	234.4	A	0.9691
1531	6.533	9.15	A	0.9691
1524	6.561	118.9	A	0.9691
1523	6.566	80.89	A	0.9691
1502	6.659	140.5	A	0.9691
1495	6.691	3.812	A	0.9691
1491	6.709	13.32	A	0.9691
1487	6.725	1.913	A	0.9691
1482	6.748	75.58	A	0.9691
1476	6.773	117.7	A	0.9691
1473	6.791	94.29	A	0.9691
1469	6.806	69.55	A	0.9691
1467	6.818	102.4	A	0.9691
1457	6.865	194.6	A	0.9691
1451	6.894	18.48	A	0.9691
1434	6.975	171.8	A	0.9691
1427	7.007	51.99	A	0.9691
1422	7.033	22.3	A	0.9691
1417	7.056	43.94	A	0.9691
1402	7.135	82.59	A	0.9691
1390	7.193	7.949	A	0.9691
1388	7.205	16.62	A	0.9691
1381	7.244	114.7	A	0.9691
1372	7.29	4.431	A	0.9691
1361	7.347	44.18	A	0.9691
1354	7.383	186.5	A	0.9691
1351	7.4	16.3	A	0.9691
1347	7.425	239.9	A	0.9691
1341	7.455	100.2	A	0.9691
1340	7.463	39.73	A	0.9691
1334	7.495	99.01	A	0.9691
1332	7.51	198	A	0.9691
1325	7.545	447.5	A	0.9691
1321	7.571	11.91	A	0.9691
1314	7.608	395.8	A	0.9691
1311	7.628	108.8	A	0.9691
1306	7.655	15.07	A	0.9691
1302	7.679	89.14	A	0.9691
1296	7.713	55.59	A	0.9691
1291	7.745	206.6	A	0.9691
1287	7.773	208.7	A	0.9691
1286	7.774	151.8	A	0.9691
1274	7.847	39.63	A	0.9691
1269	7.88	469.5	A	0.9691
1261	7.929	81.6	A	0.9691
1253	7.979	26.93	A	0.9691
1252	7.989	418.3	A	0.9691
1247	8.02	267.5	A	0.9691
1244	8.036	22.85	A	0.9691
1244	8.041	247.7	A	0.9691
1236	8.088	202.5	A	0.9691
1231	8.123	1492	A	0.9691
1228	8.144	471	A	0.9691
1225	8.164	2190	A	0.9691
1213	8.243	166.1	A	0.9691
1195	8.368	13.58	A	0.9691
1190	8.406	118	A	0.9691
1188	8.417	29.41	A	0.9691
1180	8.473	0.3116	A	0.9691
1166	8.575	8.738	A	0.9691
1165	8.585	5.463	A	0.9691
1161	8.611	16.81	A	0.9691
1145	8.736	0.819	A	0.9691
1141	8.767	1.933	A	0.9691
1126	8.88	38.21	A	0.9691
1116	8.963	11.21	A	0.9691
1113	8.987	3.447	A	0.9691
1106	9.038	100.9	A	0.9691
1103	9.064	0.5712	A	0.9691
1102	9.079	139.4	A	0.9691
1090	9.178	1.624	A	0.9691
1081	9.247	7.665	A	0.9794
1078	9.274	0.2098	A	0.9691
1068	9.363	0.7018	A	0.9794
1063	9.409	70.83	A	0.9794
1060	9.432	103.6	A	0.9794
1051	9.512	32.4	A	0.9794
1043	9.589	18.09	A	0.9794
1023	9.776	78.67	A	0.9794
997.8	10.02	3.305	A	0.9794
996.9	10.03	22.74	A	0.9794
988.6	10.11	117.9	A	0.9794
987.4	10.13	1.086	A	0.9794
948.9	10.54	3.613	A	0.9794
943.1	10.6	0.0967	A	0.9794
931.7	10.73	0.0051	A	0.9794
928.4	10.77	0.8694	A	0.9794
923.4	10.83	2.563	A	0.9794
916.7	10.91	0.0715	A	0.9794
912.9	10.95	0.5608	A	0.9794
904	11.06	0.8713	A	0.9794
899.7	11.12	0.241	A	0.9794
889.4	11.24	15.15	A	0.9794
889.2	11.25	2.895	A	0.9794
879	11.38	111.8	A	0.9794
875.2	11.43	0.1734	A	0.9794
865.7	11.55	2.294	A	0.9794
860.5	11.62	0.2167	A	0.9794
859.4	11.64	15.34	A	0.9794
846.7	11.81	5.409	A	0.9794
844.2	11.85	1.832	A	0.9794
832	12.02	1.552	A	0.9794
826.2	12.1	3.726	A	0.9794
823.1	12.15	4.705	A	0.9794
815.7	12.26	8.152	A	0.9794
812.1	12.31	11.21	A	0.9794
808.5	12.37	4.384	A	0.9794
806.2	12.4	0.8572	A	0.9794
805	12.42	6.33	A	0.9794
789.5	12.67	0.112	A	0.9794
787.9	12.69	1.015	A	0.9794
784	12.75	1.693	A	0.9794
777.9	12.86	4.731	A	0.9794
775.6	12.89	25.78	A	0.9794
775.4	12.9	1.685	A	0.9794
773.6	12.93	74.55	A	0.9794
769.4	13	91.83	A	0.9794
768.7	13.01	6.623	A	0.9794
767.3	13.03	67.28	A	0.9794
749.4	13.34	51.92	A	0.9794
747.5	13.38	1.45	A	0.9794
746.5	13.4	59.84	A	0.9794
738.5	13.54	4.358	A	0.9794
734.3	13.62	1.409	A	0.9794
732.9	13.64	39.99	A	0.9794
731.7	13.67	0.2067	A	0.9794
729.8	13.7	0.7657	A	0.9794
721.9	13.85	1.052	A	0.9794
708.4	14.12	0.4835	A	0.9794
703.1	14.22	2.247	A	0.9794
698.6	14.31	2.344	A	0.9794
696.2	14.36	10.91	A	0.9794
693	14.43	9.132	A	0.9794
689.5	14.5	0.2029	A	0.9794
684.3	14.61	0.5278	A	0.9794
682.1	14.66	37.2	A	0.9794
665.9	15.02	10.54	A	0.9794
655.1	15.26	0.3882	A	0.9794
646.3	15.47	2.551	A	0.9794
637.7	15.68	0.8597	A	0.9794
632.6	15.81	1.456	A	0.9794
630.1	15.87	2.966	A	0.9794
624.5	16.01	11.7	A	0.9794
618.4	16.17	2.12	A	0.9794
613	16.31	0.2325	A	0.9794
612.4	16.33	2.657	A	0.9794
608.4	16.44	1.197	A	0.9794
606.4	16.49	0.139	A	0.9794
599.4	16.68	26.78	A	0.9794
591.1	16.92	1.983	A	0.9794
588.9	16.98	2.534	A	0.9794
573.7	17.43	0.4497	A	0.9794
567.4	17.62	3.375	A	0.9794
563.6	17.74	1.153	A	0.9794
556.3	17.98	9.527	A	0.9794
551	18.15	0.0587	A	0.9794
535.4	18.68	0.1327	A	0.9794
528	18.94	0.3672	A	0.9794
524.6	19.06	0.3262	A	0.9794
517	19.34	0.0869	A	0.9794
504.9	19.81	0.6277	A	0.9794
496.1	20.16	0.0409	A	0.9794
490.5	20.39	4.755	A	0.9794
487.7	20.5	1.44	A	0.9794
485.6	20.59	11.75	A	0.9794
480.9	20.8	16.15	A	0.9794
472.4	21.17	1.741	A	0.9794
465.6	21.48	0.6323	A	0.9794
451.3	22.16	46.2	A	0.9794
445.8	22.43	1.364	A	0.9794
441.9	22.63	10.22	A	0.9794
428.6	23.33	1.583	A	0.9794
424.8	23.54	4.756	A	0.9794
415.2	24.08	2.071	A	0.9794
413.5	24.18	116.2	A	0.9794
407.8	24.52	2.429	A	0.9794
399.5	25.03	3.69	A	0.9794
389.1	25.7	5.206	A	0.9794
379.7	26.34	7.06	A	0.9794
360.1	27.77	7.905	A	0.9794
350.7	28.51	4.466	A	0.9794
347.7	28.76	6.413	A	0.9794
335.3	29.82	0.1754	A	0.9794
318.9	31.36	0.0025	A	0.9794
311.8	32.07	1.603	A	0.9794
310.8	32.17	5.359	A	0.9794
301.7	33.15	0.2867	A	0.9794
293.5	34.07	2.759	A	0.9794
284	35.21	0.4699	A	0.9794
272.7	36.66	0.3051	A	0.9794
264.4	37.82	0.5544	A	0.9794
252.7	39.58	0.0369	A	0.9794
237.6	42.09	0.166	A	0.9794
211.3	47.33	0.6935	A	0.9794
204.7	48.84	1.093	A	0.9794
182.7	54.74	0.1497	A	0.9794
170.4	58.68	0.275	A	0.9794
138.3	72.29	0.0172	A	0.9794
134.8	74.2	0.1137	A	0.9794
130.1	76.84	0.1908	A	0.9794
124.7	80.19	1.092	A	0.9794
122.6	81.55	0.3676	A	0.9794
118.6	84.28	0.0602	A	0.9794
110.4	90.59	1.311	A	0.9794
109	91.75	0.0378	A	0.9794
70.57	141.7	0.0113	A	0.9794
69.75	143.4	0.0364	A	0.9794
67.31	148.6	0.1235	A	0.9794
47.34	211.2	0.1476	A	0.9794
33.96	294.5	0.0063	A	0.9794
30.27	330.3	0.0075	A	0.9794
18.89	529.4	0.0161	A	0.9794
16.49	606.4	0.0147	A	0.9794
9.861	1014	0.0073	A	0.9794
7.157	1397	0.0066	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