NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.17	8.488	A	0.9597
3130	3.195	33.13	A	0.9597
3128	3.197	37.55	A	0.9597
3125	3.199	30.07	A	0.9597
3121	3.204	22.05	A	0.9597
3121	3.204	36.15	A	0.9597
3120	3.206	37.03	A	0.9597
3119	3.206	6.767	A	0.9597
3119	3.207	20.65	A	0.9597
3110	3.215	1.921	A	0.9597
3107	3.218	0.2378	A	0.9597
3103	3.223	0.8637	A	0.9597
3102	3.224	6.064	A	0.9597
3101	3.225	1.354	A	0.9597
3099	3.227	4.618	A	0.9597
3099	3.227	0.6006	A	0.9597
3096	3.23	1.391	A	0.9597
3095	3.231	0.4294	A	0.9597
3094	3.232	8.305	A	0.9597
3085	3.241	27.1	A	0.9597
3082	3.244	23.64	A	0.9597
3080	3.247	21.36	A	0.9597
3079	3.247	15.28	A	0.9597
3076	3.251	8.44	A	0.9597
3073	3.254	0.4033	A	0.9597
3070	3.258	0.1321	A	0.9597
1613	6.2	6.187	A	0.9691
1612	6.202	9.011	A	0.9691
1603	6.238	179.7	A	0.9691
1602	6.242	34.37	A	0.9691
1601	6.246	3.627	A	0.9691
1597	6.26	328.3	A	0.9691
1590	6.291	26.01	A	0.9691
1587	6.302	0.3851	A	0.9691
1584	6.313	957.6	A	0.9691
1580	6.33	416.8	A	0.9691
1575	6.347	12.33	A	0.9691
1573	6.359	916.9	A	0.9691
1569	6.375	33.54	A	0.9691
1548	6.46	52.37	A	0.9691
1544	6.478	88.64	A	0.9691
1542	6.485	32.37	A	0.9691
1538	6.502	6.207	A	0.9691
1534	6.521	13.66	A	0.9691
1531	6.534	23.66	A	0.9691
1518	6.588	154.4	A	0.9691
1503	6.655	8.478	A	0.9691
1499	6.672	27.55	A	0.9691
1486	6.729	27.44	A	0.9691
1484	6.738	26.18	A	0.9691
1480	6.755	12.79	A	0.9691
1478	6.765	13.59	A	0.9691
1471	6.797	19.89	A	0.9691
1465	6.826	30.64	A	0.9691
1463	6.834	5.49	A	0.9691
1454	6.879	14.12	A	0.9691
1441	6.938	18.35	A	0.9691
1437	6.961	2.973	A	0.9691
1427	7.007	33.39	A	0.9691
1422	7.035	8.861	A	0.9691
1409	7.099	74.52	A	0.9691
1399	7.145	2.689	A	0.9691
1391	7.188	3.567	A	0.9691
1389	7.202	60.71	A	0.9691
1374	7.277	1.501	A	0.9691
1373	7.283	13.89	A	0.9691
1370	7.297	85.94	A	0.9691
1364	7.333	5.948	A	0.9691
1358	7.365	5.274	A	0.9691
1357	7.369	5.877	A	0.9691
1355	7.381	72.29	A	0.9691
1345	7.436	46.9	A	0.9691
1342	7.453	30.77	A	0.9691
1339	7.47	61.65	A	0.9691
1337	7.48	11.74	A	0.9691
1335	7.49	58.23	A	0.9691
1324	7.554	90.69	A	0.9691
1321	7.57	193.6	A	0.9691
1319	7.583	26.18	A	0.9691
1314	7.61	51.83	A	0.9691
1311	7.629	5.607	A	0.9691
1292	7.739	133.7	A	0.9691
1281	7.804	754.8	A	0.9691
1279	7.817	138.3	A	0.9691
1276	7.834	217.4	A	0.9691
1270	7.876	1.686	A	0.9691
1265	7.903	109	A	0.9691
1262	7.926	20.01	A	0.9691
1258	7.951	69.63	A	0.9691
1253	7.979	86.22	A	0.9691
1252	7.99	25.08	A	0.9691
1247	8.022	305.5	A	0.9691
1241	8.056	17.56	A	0.9691
1235	8.096	755.3	A	0.9691
1226	8.158	30.19	A	0.9691
1218	8.21	56.66	A	0.9691
1211	8.258	47.29	A	0.9691
1200	8.336	1.851	A	0.9691
1191	8.395	18.92	A	0.9691
1179	8.483	1.111	A	0.9691
1175	8.509	0.84	A	0.9691
1170	8.543	7.006	A	0.9691
1165	8.586	26.92	A	0.9691
1153	8.675	123.6	A	0.9691
1146	8.725	12.38	A	0.9691
1127	8.873	0.2761	A	0.9691
1120	8.93	9.412	A	0.9691
1114	8.974	94.86	A	0.9691
1111	9.004	25.58	A	0.9691
1103	9.062	9.158	A	0.9691
1096	9.122	6.453	A	0.9691
1084	9.229	4.006	A	0.9794
1082	9.244	18.52	A	0.9691
1071	9.334	1.971	A	0.9794
1069	9.358	7.16	A	0.9794
1065	9.386	1.222	A	0.9794
1056	9.468	3.335	A	0.9794
1036	9.654	12.82	A	0.9794
1029	9.715	1.202	A	0.9794
1001	9.99	1.121	A	0.9794
1000	9.997	1.269	A	0.9794
988.5	10.12	3.32	A	0.9794
976.7	10.24	0.0213	A	0.9794
971.2	10.3	0.044	A	0.9794
963.3	10.38	0.1382	A	0.9794
960.3	10.41	0.018	A	0.9794
956	10.46	0.0657	A	0.9794
944.1	10.59	0.1459	A	0.9794
941.6	10.62	0.2094	A	0.9794
938	10.66	0.0032	A	0.9794
928.7	10.77	0.0036	A	0.9794
923.4	10.83	0.576	A	0.9794
917.6	10.9	0.0108	A	0.9794
911.4	10.97	2.708	A	0.9794
908.6	11.01	0.0513	A	0.9794
894.8	11.18	3.244	A	0.9794
889.2	11.25	0.0602	A	0.9794
884.2	11.31	0.0162	A	0.9794
875.3	11.43	0.0614	A	0.9794
872.1	11.47	1.698	A	0.9794
852.6	11.73	0.0742	A	0.9794
852.2	11.73	0.5702	A	0.9794
847.7	11.8	12.26	A	0.9794
838.4	11.93	21.28	A	0.9794
820.5	12.19	13.38	A	0.9794
809.4	12.35	5.362	A	0.9794
808.1	12.37	20.72	A	0.9794
805.1	12.42	12.14	A	0.9794
804.1	12.44	3.918	A	0.9794
801.8	12.47	9.656	A	0.9794
800.9	12.49	3.426	A	0.9794
795.7	12.57	41.54	A	0.9794
791.3	12.64	16.39	A	0.9794
786	12.72	61.97	A	0.9794
784.7	12.74	3.807	A	0.9794
759.3	13.17	47.38	A	0.9794
755.6	13.23	51.66	A	0.9794
754.2	13.26	13.4	A	0.9794
746.2	13.4	7.047	A	0.9794
744.2	13.44	27.81	A	0.9794
740.7	13.5	15.28	A	0.9794
731.7	13.67	0.9839	A	0.9794
727.5	13.75	0.1181	A	0.9794
720.5	13.88	0.5955	A	0.9794
718.9	13.91	0.2117	A	0.9794
718	13.93	1.118	A	0.9794
711.4	14.06	4.486	A	0.9794
710.1	14.08	1.177	A	0.9794
706.7	14.15	1.031	A	0.9794
703.6	14.21	0.2405	A	0.9794
697	14.35	1.676	A	0.9794
686.1	14.58	1.053	A	0.9794
677.2	14.77	1.87	A	0.9794
671.3	14.9	0.0746	A	0.9794
664.6	15.05	8.094	A	0.9794
657.4	15.21	36.07	A	0.9794
653.7	15.3	0.1318	A	0.9794
643.1	15.55	0.0283	A	0.9794
637.2	15.69	24.4	A	0.9794
633.2	15.79	0.5725	A	0.9794
628.4	15.91	2.698	A	0.9794
621.6	16.09	6.888	A	0.9794
615.2	16.25	0.0584	A	0.9794
613.2	16.31	0.9942	A	0.9794
610.9	16.37	12.61	A	0.9794
609.2	16.41	0.6293	A	0.9794
605.2	16.52	11.52	A	0.9794
593.1	16.86	0.0999	A	0.9794
582.2	17.18	0.0555	A	0.9794
573.3	17.44	0.394	A	0.9794
571.2	17.51	0.0334	A	0.9794
560.3	17.85	0.6787	A	0.9794
558.5	17.9	2.572	A	0.9794
542.9	18.42	8.742	A	0.9794
540.8	18.49	0.5285	A	0.9794
536.3	18.65	1.794	A	0.9794
531.1	18.83	0.3888	A	0.9794
529.9	18.87	1.074	A	0.9794
520.4	19.22	1.333	A	0.9794
504.7	19.81	0.4189	A	0.9794
499	20.04	0.3233	A	0.9794
492.7	20.3	4.166	A	0.9794
487.1	20.53	0.2229	A	0.9794
480.8	20.8	0.1196	A	0.9794
473.2	21.13	0.4705	A	0.9794
464.5	21.53	0.0297	A	0.9794
461.7	21.66	0.0655	A	0.9794
456.4	21.91	3.151	A	0.9794
440.7	22.69	2.405	A	0.9794
438.9	22.78	1.14	A	0.9794
434.8	23	1.493	A	0.9794
431.9	23.15	0.2016	A	0.9794
415.7	24.05	5.469	A	0.9794
402.1	24.87	0.2261	A	0.9794
395.7	25.27	0.0565	A	0.9794
374.6	26.7	1.4	A	0.9794
358.3	27.91	4.19	A	0.9794
351.5	28.45	0.012	A	0.9794
348.4	28.7	0.0238	A	0.9794
332.7	30.06	4.068	A	0.9794
322.7	30.99	0.4917	A	0.9794
317	31.55	6.517	A	0.9794
315.6	31.69	0.0513	A	0.9794
309.6	32.3	2.205	A	0.9794
304.9	32.79	33.55	A	0.9794
292.2	34.23	0.2266	A	0.9794
290	34.48	0.5802	A	0.9794
285.1	35.08	0.0808	A	0.9794
274.9	36.38	0.0912	A	0.9794
264.7	37.77	0.0569	A	0.9794
254.8	39.24	0.0038	A	0.9794
225.8	44.3	0.756	A	0.9794
214.3	46.66	0.2595	A	0.9794
186.4	53.64	0.0032	A	0.9794
166.7	60	0.0516	A	0.9794
155.2	64.42	0.9967	A	0.9794
144.1	69.37	0.184	A	0.9794
133.1	75.13	0.0824	A	0.9794
125.2	79.86	1.668	A	0.9794
123.3	81.1	0.5204	A	0.9794
117.4	85.15	1.671	A	0.9794
110.5	90.51	0.7563	A	0.9794
80.35	124.5	1.173	A	0.9794
73.36	136.3	0.4072	A	0.9794
69.93	143	0.02	A	0.9794
56.55	176.8	0.1657	A	0.9794
44.3	225.7	0.0023	A	0.9794
36.08	277.2	0.0108	A	0.9794
22.74	439.7	0.0405	A	0.9794
14.61	684.6	0.0699	A	0.9794
10.82	924.1	0.0127	A	0.9794
6.126	1632	0.0042	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