NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3161	3.163	7.586	A	0.9597
3159	3.166	3.043	A	0.9597
3149	3.176	18.33	A	0.9597
3138	3.187	16.3	A	0.9597
3136	3.189	3.267	A	0.9597
3131	3.194	2.557	A	0.9597
3126	3.199	44.7	A	0.9597
3125	3.2	15.33	A	0.9597
3116	3.209	0.7457	A	0.9597
3113	3.212	9.907	A	0.9597
3110	3.215	2.909	A	0.9597
3109	3.217	6.085	A	0.9597
3107	3.218	1.542	A	0.9597
3106	3.219	9.046	A	0.9597
3106	3.22	5.178	A	0.9597
3105	3.22	15.03	A	0.9597
3100	3.226	2.024	A	0.9597
3097	3.229	14.93	A	0.9597
3096	3.23	3.312	A	0.9597
3094	3.233	3.616	A	0.9597
3092	3.234	3.891	A	0.9597
3091	3.235	1.61	A	0.9597
3090	3.236	1.335	A	0.9597
3088	3.238	3.763	A	0.9597
3085	3.242	0.0209	A	0.9597
3083	3.244	0.0116	A	0.9597
3082	3.245	0.0807	A	0.9597
3078	3.249	0.234	A	0.9597
1610	6.213	10.87	A	0.9691
1607	6.224	225.3	A	0.9691
1606	6.226	86.9	A	0.9691
1603	6.239	8.601	A	0.9691
1597	6.262	366.3	A	0.9691
1590	6.288	235.1	A	0.9691
1589	6.294	1864	A	0.9691
1588	6.298	30.72	A	0.9691
1577	6.343	798.7	A	0.9691
1575	6.351	256.8	A	0.9691
1571	6.364	339.3	A	0.9691
1564	6.394	8.959	A	0.9691
1557	6.421	269.4	A	0.9691
1543	6.483	101.5	A	0.9691
1539	6.497	265.5	A	0.9691
1531	6.533	21.18	A	0.9691
1525	6.556	18.07	A	0.9691
1518	6.587	138.1	A	0.9691
1511	6.617	2.727	A	0.9691
1504	6.648	8.195	A	0.9691
1500	6.668	37.57	A	0.9691
1492	6.703	96.92	A	0.9691
1487	6.726	63.79	A	0.9691
1479	6.76	36.99	A	0.9691
1474	6.783	11.58	A	0.9691
1471	6.8	1.431	A	0.9691
1462	6.838	60.85	A	0.9691
1460	6.851	167.6	A	0.9691
1453	6.883	165	A	0.9691
1447	6.91	163.2	A	0.9691
1442	6.937	34.67	A	0.9691
1440	6.944	4.437	A	0.9691
1434	6.972	252.6	A	0.9691
1432	6.984	72.96	A	0.9691
1428	7.005	99.63	A	0.9691
1416	7.062	25.65	A	0.9691
1406	7.111	26.63	A	0.9691
1400	7.144	6.955	A	0.9691
1383	7.232	246.3	A	0.9691
1379	7.253	19.22	A	0.9691
1372	7.286	59.36	A	0.9691
1371	7.296	91.5	A	0.9691
1362	7.34	198.7	A	0.9691
1362	7.342	150.5	A	0.9691
1354	7.387	54.67	A	0.9691
1343	7.447	4.506	A	0.9691
1342	7.45	85.34	A	0.9691
1341	7.457	21.64	A	0.9691
1334	7.494	229	A	0.9691
1331	7.512	58.54	A	0.9691
1325	7.546	775.7	A	0.9691
1324	7.555	86.77	A	0.9691
1316	7.596	5.361	A	0.9691
1306	7.657	102.2	A	0.9691
1301	7.686	4.599	A	0.9691
1300	7.695	1029	A	0.9691
1295	7.722	74.97	A	0.9691
1285	7.783	37.62	A	0.9691
1282	7.799	43.78	A	0.9691
1281	7.808	336.1	A	0.9691
1270	7.872	44.92	A	0.9691
1266	7.9	426.9	A	0.9691
1254	7.973	39.95	A	0.9691
1251	7.996	1280	A	0.9691
1246	8.024	42.33	A	0.9691
1241	8.058	45.19	A	0.9691
1237	8.086	28.91	A	0.9691
1234	8.106	61.2	A	0.9691
1226	8.156	8.93	A	0.9691
1212	8.251	60.52	A	0.9691
1197	8.351	87.5	A	0.9691
1192	8.387	63.56	A	0.9691
1185	8.439	24.12	A	0.9691
1181	8.465	20.55	A	0.9691
1178	8.488	9.514	A	0.9691
1177	8.498	24.66	A	0.9691
1170	8.544	92.68	A	0.9691
1167	8.567	15.71	A	0.9691
1134	8.816	9.408	A	0.9691
1124	8.898	20.58	A	0.9691
1119	8.94	4.981	A	0.9691
1113	8.984	28.19	A	0.9691
1107	9.034	62.8	A	0.9691
1105	9.047	6.551	A	0.9691
1104	9.058	9.361	A	0.9691
1091	9.163	49.04	A	0.9691
1076	9.297	7.565	A	0.9794
1075	9.301	15.4	A	0.9794
1066	9.384	24.29	A	0.9794
1063	9.403	3.151	A	0.9794
1061	9.427	36.52	A	0.9794
1057	9.461	19.78	A	0.9794
1050	9.524	69.42	A	0.9794
1023	9.779	11.66	A	0.9794
997.7	10.02	38.37	A	0.9794
996.1	10.04	20.71	A	0.9794
993.9	10.06	6.038	A	0.9794
993.3	10.07	54.42	A	0.9794
989.9	10.1	0.2317	A	0.9794
986.2	10.14	3.144	A	0.9794
985.1	10.15	18	A	0.9794
981.5	10.19	0.0715	A	0.9794
978.8	10.22	0.0402	A	0.9794
975.7	10.25	0.0335	A	0.9794
948.3	10.55	0.1389	A	0.9794
944.5	10.59	0.9545	A	0.9794
943.6	10.6	0.358	A	0.9794
938.4	10.66	4.837	A	0.9794
937.8	10.66	9.015	A	0.9794
931.8	10.73	0.0917	A	0.9794
910.3	10.99	0.389	A	0.9794
904.2	11.06	0.4278	A	0.9794
894.6	11.18	9.431	A	0.9794
885.8	11.29	14.61	A	0.9794
880.1	11.36	77.69	A	0.9794
867.2	11.53	2.559	A	0.9794
862.6	11.59	4.94	A	0.9794
860.6	11.62	0.1083	A	0.9794
858.4	11.65	0.6211	A	0.9794
849.5	11.77	11.29	A	0.9794
841.5	11.88	8.942	A	0.9794
839	11.92	32.11	A	0.9794
837.6	11.94	2.252	A	0.9794
822.1	12.16	0.6291	A	0.9794
812.2	12.31	2.933	A	0.9794
803.3	12.45	11.09	A	0.9794
800.3	12.5	1.72	A	0.9794
793.4	12.6	67.54	A	0.9794
783.2	12.77	15.79	A	0.9794
778.1	12.85	25.53	A	0.9794
767.2	13.03	35.78	A	0.9794
766.2	13.05	50.25	A	0.9794
764.1	13.09	23.25	A	0.9794
762.3	13.12	12.57	A	0.9794
757.3	13.21	46.18	A	0.9794
753.9	13.26	45.35	A	0.9794
744.3	13.44	12.71	A	0.9794
741.6	13.48	8.397	A	0.9794
734.5	13.62	6.911	A	0.9794
722.5	13.84	33.78	A	0.9794
719.2	13.9	6.37	A	0.9794
714	14.01	0.3529	A	0.9794
708.7	14.11	9.867	A	0.9794
707.9	14.13	2.929	A	0.9794
704.7	14.19	39.5	A	0.9794
701.7	14.25	9.602	A	0.9794
699.7	14.29	110	A	0.9794
679	14.73	0.3839	A	0.9794
676.9	14.77	1.557	A	0.9794
673.3	14.85	6.177	A	0.9794
669	14.95	1.337	A	0.9794
660	15.15	0.9339	A	0.9794
654.9	15.27	11.13	A	0.9794
646.8	15.46	0.2035	A	0.9794
644	15.53	19.7	A	0.9794
642.4	15.57	35.26	A	0.9794
635.7	15.73	2.074	A	0.9794
626.2	15.97	9.817	A	0.9794
620.7	16.11	6.996	A	0.9794
614.7	16.27	2.271	A	0.9794
612.3	16.33	33.4	A	0.9794
606.8	16.48	0.279	A	0.9794
604.8	16.53	8.565	A	0.9794
599.3	16.68	1.035	A	0.9794
585.2	17.09	4.104	A	0.9794
576.3	17.35	0.7606	A	0.9794
574.8	17.4	0.2075	A	0.9794
571.1	17.51	6.627	A	0.9794
548.2	18.24	0.0446	A	0.9794
543.7	18.39	0.9024	A	0.9794
535.7	18.67	0.0863	A	0.9794
529.6	18.88	0.2359	A	0.9794
526.2	19	1.157	A	0.9794
523.2	19.11	2.678	A	0.9794
519.8	19.24	0.0843	A	0.9794
515.8	19.39	4.515	A	0.9794
512.2	19.52	1.227	A	0.9794
506.9	19.73	3.652	A	0.9794
490.9	20.37	2.922	A	0.9794
465.3	21.49	0.237	A	0.9794
464.5	21.53	0.4182	A	0.9794
455.3	21.97	0.1473	A	0.9794
454	22.03	2.507	A	0.9794
448.1	22.32	4.306	A	0.9794
439.2	22.77	1.047	A	0.9794
434.9	22.99	1.483	A	0.9794
430.3	23.24	16.08	A	0.9794
423.7	23.6	1.804	A	0.9794
417.4	23.96	13.77	A	0.9794
405.3	24.67	2.394	A	0.9794
400.4	24.97	5.32	A	0.9794
391.5	25.54	1.992	A	0.9794
376	26.6	0.3395	A	0.9794
372.9	26.82	0.8742	A	0.9794
365.2	27.39	2.895	A	0.9794
358.6	27.89	0.6754	A	0.9794
332.8	30.05	1.542	A	0.9794
313.3	31.92	12.53	A	0.9794
301.9	33.13	0.7073	A	0.9794
298.3	33.52	1.536	A	0.9794
292.5	34.19	0.3136	A	0.9794
285.9	34.98	0.3076	A	0.9794
274.8	36.39	3.892	A	0.9794
265.6	37.65	1.392	A	0.9794
261.1	38.29	0.5454	A	0.9794
243.5	41.07	20.23	A	0.9794
239.3	41.79	0.9645	A	0.9794
230.6	43.36	4.02	A	0.9794
203.7	49.1	0.8991	A	0.9794
180.7	55.35	0.4828	A	0.9794
169.4	59.05	0.5931	A	0.9794
162.1	61.68	0.4139	A	0.9794
148	67.59	0.6959	A	0.9794
145.1	68.94	0.9844	A	0.9794
134.5	74.34	1.102	A	0.9794
131.6	75.97	0.777	A	0.9794
122.6	81.55	0.3122	A	0.9794
117.5	85.09	0.9068	A	0.9794
102.8	97.3	0.8871	A	0.9794
78.39	127.6	0.3133	A	0.9794
69.01	144.9	0.4368	A	0.9794
66.19	151.1	0.4836	A	0.9794
57.03	175.3	0.1715	A	0.9794
50.18	199.3	0.7827	A	0.9794
46.29	216	0.2504	A	0.9794
37.56	266.3	0.913	A	0.9794
32.49	307.8	0.005	A	0.9794
14.81	675.1	0.0118	A	0.9794
9	1111	0.0229	A	0.9794
6.015	1662	0.0964	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