NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3162	3.163	3.297	A	0.9597
3140	3.185	2.747	A	0.9597
3139	3.185	17.18	A	0.9597
3136	3.189	12.38	A	0.9597
3132	3.193	20.69	A	0.9597
3129	3.196	1.729	A	0.9597
3126	3.199	20.51	A	0.9597
3124	3.201	6.421	A	0.9597
3122	3.203	3.382	A	0.9597
3116	3.209	0.7445	A	0.9597
3111	3.214	3.874	A	0.9597
3110	3.216	6.785	A	0.9597
3108	3.218	1.659	A	0.9597
3106	3.219	1.525	A	0.9597
3105	3.22	6.856	A	0.9597
3103	3.222	1.63	A	0.9597
3100	3.226	4.641	A	0.9597
3098	3.228	6.162	A	0.9597
3095	3.231	2.839	A	0.9597
3093	3.233	4.336	A	0.9597
3092	3.234	2.732	A	0.9597
3089	3.237	2.993	A	0.9597
3086	3.24	1.278	A	0.9597
3085	3.242	0.233	A	0.9597
3082	3.245	0.0691	A	0.9597
3079	3.248	0.4902	A	0.9597
1611	6.207	19.99	A	0.9691
1605	6.23	94.97	A	0.9691
1603	6.238	292.7	A	0.9691
1601	6.244	18.66	A	0.9691
1601	6.248	6.141	A	0.9691
1591	6.284	790.7	A	0.9691
1588	6.296	749.9	A	0.9691
1579	6.333	28.75	A	0.9691
1575	6.35	605.4	A	0.9691
1572	6.36	93.51	A	0.9691
1571	6.364	14.06	A	0.9691
1563	6.398	239.2	A	0.9691
1550	6.451	8.162	A	0.9691
1546	6.47	118.7	A	0.9691
1533	6.524	3.161	A	0.9691
1529	6.539	77.22	A	0.9691
1528	6.545	88.87	A	0.9691
1519	6.584	54.21	A	0.9691
1513	6.609	106.1	A	0.9691
1506	6.638	24.56	A	0.9691
1500	6.667	114.8	A	0.9691
1490	6.71	35.73	A	0.9691
1486	6.73	86.9	A	0.9691
1479	6.759	75.99	A	0.9691
1475	6.779	38.63	A	0.9691
1469	6.805	68.06	A	0.9691
1469	6.808	13.58	A	0.9691
1467	6.819	22.48	A	0.9691
1461	6.846	57.05	A	0.9691
1450	6.896	53.4	A	0.9691
1439	6.949	31.98	A	0.9691
1433	6.978	69.91	A	0.9691
1432	6.984	17.3	A	0.9691
1423	7.029	24.51	A	0.9691
1415	7.068	70.8	A	0.9691
1403	7.125	7.316	A	0.9691
1392	7.186	41.3	A	0.9691
1389	7.202	198.1	A	0.9691
1384	7.227	17.38	A	0.9691
1378	7.257	168.8	A	0.9691
1371	7.297	318.8	A	0.9691
1370	7.302	16.11	A	0.9691
1363	7.337	51.88	A	0.9691
1355	7.382	73.12	A	0.9691
1354	7.386	141.4	A	0.9691
1351	7.403	39.73	A	0.9691
1347	7.422	38.21	A	0.9691
1341	7.458	72.3	A	0.9691
1336	7.486	113.9	A	0.9691
1334	7.494	114.3	A	0.9691
1331	7.513	17.27	A	0.9691
1329	7.525	81.94	A	0.9691
1319	7.579	3.082	A	0.9691
1314	7.61	1039	A	0.9691
1309	7.638	489.5	A	0.9691
1301	7.685	96.16	A	0.9691
1289	7.759	215.5	A	0.9691
1285	7.784	117.7	A	0.9691
1279	7.822	144.6	A	0.9691
1272	7.86	95.26	A	0.9691
1267	7.893	105.3	A	0.9691
1265	7.902	237	A	0.9691
1263	7.918	13.11	A	0.9691
1257	7.956	177	A	0.9691
1253	7.984	319.3	A	0.9691
1244	8.036	301.3	A	0.9691
1238	8.08	87.41	A	0.9691
1227	8.148	293.4	A	0.9691
1219	8.206	52.1	A	0.9691
1204	8.306	56.63	A	0.9691
1200	8.336	14.69	A	0.9691
1194	8.372	23.2	A	0.9691
1181	8.468	18.39	A	0.9691
1179	8.48	5.161	A	0.9691
1178	8.491	0.6523	A	0.9691
1170	8.548	2.264	A	0.9691
1164	8.588	14.66	A	0.9691
1150	8.693	18.89	A	0.9691
1143	8.751	90.38	A	0.9691
1125	8.892	8.237	A	0.9691
1116	8.959	126.7	A	0.9691
1113	8.982	12.31	A	0.9691
1107	9.033	3.542	A	0.9691
1101	9.085	5.198	A	0.9691
1087	9.197	7.236	A	0.9794
1083	9.23	4.96	A	0.9691
1073	9.319	25.86	A	0.9794
1070	9.343	0.7822	A	0.9794
1069	9.358	19.25	A	0.9794
1060	9.436	31.44	A	0.9794
1053	9.494	5.555	A	0.9794
1038	9.639	38.52	A	0.9794
1026	9.746	19.6	A	0.9794
997.1	10.03	23.42	A	0.9794
995.3	10.05	0.2652	A	0.9794
994.6	10.05	0.0778	A	0.9794
988.2	10.12	0.0698	A	0.9794
987.2	10.13	0.4541	A	0.9794
986.5	10.14	4.161	A	0.9794
982.8	10.18	0.0146	A	0.9794
977.7	10.23	0.1715	A	0.9794
960.9	10.41	0.0114	A	0.9794
956.2	10.46	0.2339	A	0.9794
944.7	10.59	0.3305	A	0.9794
939.2	10.65	0.9335	A	0.9794
937.3	10.67	0.6098	A	0.9794
936.3	10.68	0.0873	A	0.9794
929.5	10.76	0.0449	A	0.9794
913.5	10.95	0.1807	A	0.9794
909.6	10.99	11.83	A	0.9794
895.7	11.16	9.72	A	0.9794
895.3	11.17	9.66	A	0.9794
865.3	11.56	6.72	A	0.9794
862	11.6	51.8	A	0.9794
859.5	11.63	1.871	A	0.9794
855.3	11.69	4.15	A	0.9794
855.1	11.69	1.247	A	0.9794
848	11.79	15.87	A	0.9794
834.1	11.99	14.82	A	0.9794
832.8	12.01	20.01	A	0.9794
830.5	12.04	18.67	A	0.9794
815.1	12.27	6.801	A	0.9794
808.8	12.36	11.85	A	0.9794
806.4	12.4	10.31	A	0.9794
804.2	12.44	3.06	A	0.9794
790.2	12.66	67.78	A	0.9794
789.8	12.66	4.63	A	0.9794
763.8	13.09	5.521	A	0.9794
762.1	13.12	18.89	A	0.9794
759.4	13.17	96.08	A	0.9794
758.9	13.18	39.56	A	0.9794
753.7	13.27	106	A	0.9794
745.5	13.41	8.356	A	0.9794
742.6	13.47	6.286	A	0.9794
739.1	13.53	11.59	A	0.9794
734.1	13.62	2.475	A	0.9794
727.7	13.74	1.223	A	0.9794
722.6	13.84	19.42	A	0.9794
717.9	13.93	4.875	A	0.9794
714.6	13.99	0.4366	A	0.9794
709.3	14.1	0.6164	A	0.9794
704.8	14.19	0.9655	A	0.9794
698.6	14.31	2.306	A	0.9794
695.6	14.38	6.392	A	0.9794
687.1	14.55	14.3	A	0.9794
677.7	14.76	1.48	A	0.9794
672.3	14.87	0.5747	A	0.9794
667.4	14.98	63.89	A	0.9794
662.9	15.09	0.0335	A	0.9794
652.9	15.32	0.1824	A	0.9794
648.3	15.43	0.9878	A	0.9794
634.7	15.76	1.454	A	0.9794
630.7	15.86	13.57	A	0.9794
630.3	15.87	1.386	A	0.9794
623.7	16.03	2.821	A	0.9794
616.7	16.22	0.6772	A	0.9794
615.7	16.24	0.6153	A	0.9794
609.3	16.41	25.68	A	0.9794
606.7	16.48	0.3609	A	0.9794
597.9	16.73	2.222	A	0.9794
591	16.92	0.3892	A	0.9794
587	17.04	0.5996	A	0.9794
579.4	17.26	0.4275	A	0.9794
577.1	17.33	0.3976	A	0.9794
568.2	17.6	0.2774	A	0.9794
565.6	17.68	0.1963	A	0.9794
551.9	18.12	4.658	A	0.9794
541.9	18.45	0.7638	A	0.9794
538.9	18.56	2.206	A	0.9794
532.8	18.77	0.5452	A	0.9794
526.5	18.99	1.692	A	0.9794
522.1	19.15	0.836	A	0.9794
521.1	19.19	3.882	A	0.9794
498	20.08	4.604	A	0.9794
495.8	20.17	7.143	A	0.9794
481.3	20.78	8.593	A	0.9794
479.8	20.84	0.2223	A	0.9794
475.5	21.03	1.191	A	0.9794
470	21.28	0.6315	A	0.9794
462.3	21.63	2.142	A	0.9794
461.3	21.68	1.413	A	0.9794
455.1	21.97	0.0681	A	0.9794
452.6	22.09	0.5366	A	0.9794
435.3	22.97	5.284	A	0.9794
431.2	23.19	2.896	A	0.9794
430.4	23.23	0.1303	A	0.9794
425.6	23.49	2.058	A	0.9794
400.3	24.98	1.134	A	0.9794
395.1	25.31	0.9222	A	0.9794
369.7	27.05	0.6431	A	0.9794
354.6	28.2	3.26	A	0.9794
336.4	29.73	0.2486	A	0.9794
328.6	30.44	26.02	A	0.9794
326	30.67	1.177	A	0.9794
317.3	31.51	3.408	A	0.9794
313.3	31.91	5.067	A	0.9794
311.4	32.11	8.498	A	0.9794
296.6	33.72	0.4414	A	0.9794
292.1	34.23	1.107	A	0.9794
290.2	34.46	0.6247	A	0.9794
287.9	34.73	2.986	A	0.9794
277.6	36.02	0.6753	A	0.9794
258.6	38.67	0.4684	A	0.9794
249.9	40.02	2.256	A	0.9794
241	41.49	1.025	A	0.9794
212.3	47.1	0.4624	A	0.9794
203	49.27	0.3062	A	0.9794
177.1	56.45	0.1137	A	0.9794
168.8	59.24	1.87	A	0.9794
157.8	63.38	3.453	A	0.9794
153.9	64.97	0.2582	A	0.9794
144.5	69.18	1.018	A	0.9794
129.9	76.99	0.3247	A	0.9794
122.3	81.78	3.532	A	0.9794
112	89.25	0.9977	A	0.9794
97.56	102.5	0.0272	A	0.9794
79.75	125.4	0.4347	A	0.9794
75.44	132.6	0.3955	A	0.9794
70.21	142.4	0.2251	A	0.9794
59.77	167.3	0.1398	A	0.9794
46.93	213.1	0.2673	A	0.9794
41.47	241.2	0.9274	A	0.9794
28.17	355	0.2783	A	0.9794
23.71	421.7	0.0352	A	0.9794
13.9	719.2	0.1823	A	0.9794
8.047	1243	0.009	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