NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3152	3.172	2.19	A	0.9597
3150	3.174	8.938	A	0.9597
3140	3.185	38.12	A	0.9597
3135	3.19	8.568	A	0.9597
3132	3.193	7.144	A	0.9597
3129	3.196	52.44	A	0.9597
3129	3.196	7.6	A	0.9597
3128	3.197	9.561	A	0.9597
3125	3.2	11.49	A	0.9597
3116	3.209	2.642	A	0.9597
3115	3.21	1.269	A	0.9597
3114	3.212	2.169	A	0.9597
3111	3.215	6.188	A	0.9597
3109	3.216	1.517	A	0.9597
3107	3.219	6.716	A	0.9597
3106	3.22	1.099	A	0.9597
3105	3.221	1.188	A	0.9597
3101	3.225	18.17	A	0.9597
3098	3.227	19.04	A	0.9597
3096	3.23	3.899	A	0.9597
3095	3.231	2.324	A	0.9597
3091	3.235	5.288	A	0.9597
3090	3.237	1.669	A	0.9597
3090	3.237	1.609	A	0.9597
3085	3.242	1.23	A	0.9597
3085	3.242	0.2589	A	0.9597
3080	3.247	0.4999	A	0.9597
3079	3.247	0.0312	A	0.9597
1612	6.205	0.9901	A	0.9691
1610	6.21	29.35	A	0.9691
1607	6.222	19.88	A	0.9691
1600	6.248	869.9	A	0.9691
1596	6.265	157.9	A	0.9691
1594	6.274	199.1	A	0.9691
1589	6.294	242.1	A	0.9691
1583	6.318	116.4	A	0.9691
1572	6.361	334.1	A	0.9691
1566	6.387	98.77	A	0.9691
1560	6.411	40.71	A	0.9691
1555	6.43	528.3	A	0.9691
1552	6.445	1036	A	0.9691
1550	6.452	350	A	0.9691
1534	6.519	22.06	A	0.9691
1533	6.524	52.86	A	0.9691
1530	6.537	18.92	A	0.9691
1522	6.572	70.12	A	0.9691
1515	6.602	36.95	A	0.9691
1505	6.645	3.397	A	0.9691
1499	6.67	0.3152	A	0.9691
1494	6.694	9.784	A	0.9691
1488	6.722	81.66	A	0.9691
1485	6.734	8.373	A	0.9691
1474	6.784	38.33	A	0.9691
1468	6.81	23.24	A	0.9691
1465	6.824	4.961	A	0.9691
1457	6.864	165.5	A	0.9691
1453	6.884	3.203	A	0.9691
1450	6.897	146.9	A	0.9691
1447	6.913	183.7	A	0.9691
1441	6.94	12.06	A	0.9691
1436	6.963	17.79	A	0.9691
1433	6.98	109.3	A	0.9691
1416	7.06	22.18	A	0.9691
1414	7.074	60.01	A	0.9691
1401	7.137	0.46	A	0.9691
1388	7.203	47.33	A	0.9691
1384	7.227	91.81	A	0.9691
1380	7.244	4.969	A	0.9691
1373	7.282	146.8	A	0.9691
1371	7.296	51.2	A	0.9691
1364	7.33	546.7	A	0.9691
1357	7.368	66.37	A	0.9691
1353	7.393	97.7	A	0.9691
1350	7.407	39.16	A	0.9691
1345	7.436	56.45	A	0.9691
1340	7.461	53.69	A	0.9691
1337	7.481	820.9	A	0.9691
1334	7.496	89.91	A	0.9691
1331	7.511	134.9	A	0.9691
1324	7.555	265.4	A	0.9691
1319	7.584	65.83	A	0.9691
1313	7.616	48.34	A	0.9691
1309	7.64	85.44	A	0.9691
1302	7.68	70.85	A	0.9691
1297	7.711	74.32	A	0.9691
1293	7.735	52.76	A	0.9691
1286	7.778	154.3	A	0.9691
1278	7.822	18.91	A	0.9691
1266	7.901	523.7	A	0.9691
1260	7.934	85.08	A	0.9691
1257	7.957	72.06	A	0.9691
1250	7.999	579.1	A	0.9691
1248	8.015	75.74	A	0.9691
1246	8.028	93.11	A	0.9691
1239	8.07	210	A	0.9691
1231	8.122	499	A	0.9691
1211	8.257	43.44	A	0.9691
1210	8.262	556.1	A	0.9691
1205	8.302	483.9	A	0.9691
1196	8.364	100.9	A	0.9691
1185	8.437	81.39	A	0.9691
1181	8.469	6.426	A	0.9691
1178	8.489	38.55	A	0.9691
1174	8.517	26.1	A	0.9691
1171	8.538	59.1	A	0.9691
1160	8.618	63.1	A	0.9691
1144	8.743	0.5419	A	0.9691
1142	8.756	76.04	A	0.9691
1135	8.81	4.128	A	0.9691
1124	8.897	26.56	A	0.9691
1110	9.008	15.86	A	0.9691
1106	9.039	24.6	A	0.9691
1097	9.118	87.5	A	0.9691
1083	9.237	38.19	A	0.9794
1073	9.323	25.05	A	0.9794
1070	9.346	50.8	A	0.9794
1065	9.39	67.1	A	0.9794
1059	9.446	0.4911	A	0.9794
1057	9.464	68.11	A	0.9794
1046	9.559	50.1	A	0.9794
1032	9.689	36.19	A	0.9794
1030	9.706	19.71	A	0.9794
995.9	10.04	34.45	A	0.9794
995	10.05	0.0621	A	0.9794
994.2	10.06	0.2424	A	0.9794
993.1	10.07	0.244	A	0.9794
991.2	10.09	50.61	A	0.9794
988.3	10.12	0.0826	A	0.9794
986	10.14	16.45	A	0.9794
982	10.18	0.1028	A	0.9794
972.9	10.28	0.0056	A	0.9794
961.7	10.4	0.1309	A	0.9794
955.9	10.46	0.1066	A	0.9794
948.4	10.54	0.0533	A	0.9794
941.6	10.62	1.089	A	0.9794
938.3	10.66	0.1324	A	0.9794
931.6	10.73	0.1296	A	0.9794
928.1	10.78	0.0776	A	0.9794
927.2	10.79	7.508	A	0.9794
906.6	11.03	0.5984	A	0.9794
904.9	11.05	10.9	A	0.9794
900.7	11.1	68.93	A	0.9794
865.3	11.56	134.4	A	0.9794
863	11.59	32.14	A	0.9794
858.7	11.65	1.613	A	0.9794
858.2	11.65	0.1253	A	0.9794
853.3	11.72	0.0393	A	0.9794
851.3	11.75	2.199	A	0.9794
844.5	11.84	32.76	A	0.9794
829.9	12.05	0.5316	A	0.9794
821.4	12.18	6.319	A	0.9794
817	12.24	5.844	A	0.9794
810.5	12.34	25.78	A	0.9794
810.2	12.34	11.84	A	0.9794
806.8	12.39	28.12	A	0.9794
794.9	12.58	12.55	A	0.9794
781.6	12.79	5.753	A	0.9794
768.6	13.01	8.157	A	0.9794
764.7	13.08	13.02	A	0.9794
764.1	13.09	17.25	A	0.9794
760.7	13.15	66.09	A	0.9794
759.8	13.16	50.34	A	0.9794
758.1	13.19	122.8	A	0.9794
752.4	13.29	70.05	A	0.9794
744	13.44	0.7724	A	0.9794
738.1	13.55	60.77	A	0.9794
737.5	13.56	30.5	A	0.9794
732.2	13.66	23.88	A	0.9794
721.2	13.87	0.3255	A	0.9794
718	13.93	0.509	A	0.9794
713.7	14.01	16.14	A	0.9794
705.6	14.17	4.754	A	0.9794
704.2	14.2	20.4	A	0.9794
699.4	14.3	0.9381	A	0.9794
696.7	14.35	107.1	A	0.9794
695.2	14.38	0.3925	A	0.9794
681.4	14.68	1.218	A	0.9794
672.3	14.87	13.05	A	0.9794
664.8	15.04	2.869	A	0.9794
654.7	15.27	9.449	A	0.9794
651.1	15.36	35.45	A	0.9794
644.3	15.52	1.127	A	0.9794
643.2	15.55	10.27	A	0.9794
639	15.65	0.3275	A	0.9794
631.5	15.84	23.35	A	0.9794
618.9	16.16	53.62	A	0.9794
617.7	16.19	4.221	A	0.9794
615	16.26	7.742	A	0.9794
609.5	16.41	11.49	A	0.9794
606.5	16.49	0.6707	A	0.9794
600	16.67	3.07	A	0.9794
596	16.78	3.819	A	0.9794
593.5	16.85	1.391	A	0.9794
578.1	17.3	0.6038	A	0.9794
576	17.36	1.613	A	0.9794
561.5	17.81	0.6478	A	0.9794
558.2	17.92	0.711	A	0.9794
548.8	18.22	18.65	A	0.9794
542.6	18.43	0.6423	A	0.9794
536.6	18.63	1.689	A	0.9794
527.9	18.94	0.3354	A	0.9794
523.6	19.1	1.599	A	0.9794
516.2	19.37	1.06	A	0.9794
503.7	19.85	0.8413	A	0.9794
501.2	19.95	0.694	A	0.9794
491.9	20.33	0.1852	A	0.9794
486.3	20.56	2.29	A	0.9794
473.4	21.12	0.4939	A	0.9794
463.5	21.58	1.431	A	0.9794
454.3	22.01	0.7377	A	0.9794
452.2	22.11	11.37	A	0.9794
444	22.52	0.2873	A	0.9794
433.4	23.07	1.436	A	0.9794
431.5	23.18	2.941	A	0.9794
425.9	23.48	3.992	A	0.9794
422	23.69	7.758	A	0.9794
415.1	24.09	7.411	A	0.9794
410.7	24.35	9.716	A	0.9794
406	24.63	43.09	A	0.9794
399.7	25.02	11.57	A	0.9794
390.5	25.61	11.42	A	0.9794
386.9	25.85	1.097	A	0.9794
363.7	27.49	0.0378	A	0.9794
355.2	28.15	6.272	A	0.9794
333.2	30.01	0.0742	A	0.9794
316.2	31.63	0.0834	A	0.9794
308.1	32.46	1.966	A	0.9794
293.7	34.05	0.088	A	0.9794
292	34.24	0.1232	A	0.9794
289.1	34.6	0.4095	A	0.9794
281.3	35.55	0.9854	A	0.9794
277.3	36.07	13.71	A	0.9794
261.5	38.24	0.2013	A	0.9794
257.7	38.8	0.1673	A	0.9794
227.9	43.88	0.6514	A	0.9794
225.4	44.37	1.271	A	0.9794
218.6	45.74	1.018	A	0.9794
189.5	52.77	1.57	A	0.9794
162.3	61.62	2.981	A	0.9794
159.2	62.81	0.3679	A	0.9794
157.1	63.66	15.87	A	0.9794
143	69.92	5.957	A	0.9794
134.1	74.56	0.053	A	0.9794
124.6	80.28	2.217	A	0.9794
119.7	83.53	2.873	A	0.9794
116.8	85.64	1.874	A	0.9794
90.38	110.6	0.0676	A	0.9794
72.6	137.7	0.1359	A	0.9794
68.07	146.9	0.1053	A	0.9794
66.75	149.8	0.1314	A	0.9794
57.96	172.5	0.7996	A	0.9794
51.36	194.7	0.2853	A	0.9794
40.02	249.9	0.0018	A	0.9794
36.68	272.6	0.0413	A	0.9794
20.9	478.5	0.4522	A	0.9794
17.33	577.2	0.1194	A	0.9794
9.621	1039	0.027	A	0.9794
7.547	1325	0.0077	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