NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3163	3.161	5.117	A	0.9597
3160	3.165	4.936	A	0.9597
3160	3.165	6.282	A	0.9597
3136	3.189	17.33	A	0.9597
3133	3.192	29.46	A	0.9597
3126	3.199	13.53	A	0.9597
3124	3.201	4.938	A	0.9597
3118	3.207	2.531	A	0.9597
3117	3.208	0.9538	A	0.9597
3112	3.213	8.688	A	0.9597
3110	3.215	6.423	A	0.9597
3109	3.217	8.127	A	0.9597
3107	3.219	6.885	A	0.9597
3106	3.219	8.122	A	0.9597
3104	3.221	1.849	A	0.9597
3102	3.223	3.579	A	0.9597
3101	3.225	6.019	A	0.9597
3096	3.23	3.677	A	0.9597
3095	3.231	1.828	A	0.9597
3093	3.233	1.748	A	0.9597
3092	3.234	1.054	A	0.9597
3092	3.234	3.022	A	0.9597
3085	3.242	0.0814	A	0.9597
3084	3.242	0.4707	A	0.9597
3083	3.244	0.0288	A	0.9597
3083	3.244	0.0576	A	0.9597
1609	6.215	4.451	A	0.9691
1608	6.22	0.2056	A	0.9691
1604	6.236	106.5	A	0.9691
1602	6.243	281.8	A	0.9691
1601	6.245	185.3	A	0.9691
1590	6.288	525.7	A	0.9691
1585	6.309	85.9	A	0.9691
1580	6.328	742	A	0.9691
1574	6.354	168.8	A	0.9691
1571	6.366	129.8	A	0.9691
1569	6.373	205	A	0.9691
1562	6.401	341.7	A	0.9691
1557	6.421	244	A	0.9691
1547	6.463	80.39	A	0.9691
1535	6.513	6.971	A	0.9691
1529	6.542	11.47	A	0.9691
1526	6.552	289.1	A	0.9691
1520	6.58	44.34	A	0.9691
1512	6.616	70.21	A	0.9691
1507	6.635	67.24	A	0.9691
1498	6.675	119.2	A	0.9691
1492	6.703	65.1	A	0.9691
1483	6.742	75.31	A	0.9691
1482	6.748	19.12	A	0.9691
1477	6.772	13.74	A	0.9691
1471	6.8	6.785	A	0.9691
1469	6.806	6.036	A	0.9691
1468	6.813	43.9	A	0.9691
1459	6.855	24.86	A	0.9691
1449	6.902	44.53	A	0.9691
1444	6.926	111.6	A	0.9691
1438	6.955	19.68	A	0.9691
1426	7.011	36.37	A	0.9691
1420	7.041	19.49	A	0.9691
1412	7.082	9.508	A	0.9691
1405	7.118	97.16	A	0.9691
1400	7.142	3.665	A	0.9691
1393	7.18	12.64	A	0.9691
1388	7.206	19.45	A	0.9691
1383	7.228	29.09	A	0.9691
1378	7.255	271.1	A	0.9691
1374	7.278	151.5	A	0.9691
1369	7.306	2.191	A	0.9691
1357	7.372	158.9	A	0.9691
1351	7.401	181.7	A	0.9691
1350	7.407	191.8	A	0.9691
1346	7.432	150.5	A	0.9691
1344	7.439	98.08	A	0.9691
1339	7.468	249.8	A	0.9691
1336	7.484	25.58	A	0.9691
1329	7.525	167.4	A	0.9691
1328	7.528	705.7	A	0.9691
1321	7.572	8.776	A	0.9691
1309	7.638	86.94	A	0.9691
1305	7.661	120.7	A	0.9691
1298	7.706	79.2	A	0.9691
1293	7.734	241.8	A	0.9691
1287	7.767	16.12	A	0.9691
1285	7.78	206.7	A	0.9691
1279	7.821	67.25	A	0.9691
1263	7.915	0.8251	A	0.9691
1262	7.922	1.642	A	0.9691
1259	7.94	38.12	A	0.9691
1255	7.969	264.3	A	0.9691
1249	8.003	297	A	0.9691
1242	8.053	345.5	A	0.9691
1234	8.104	81.45	A	0.9691
1217	8.217	203.6	A	0.9691
1208	8.275	47.44	A	0.9691
1203	8.313	632.8	A	0.9691
1197	8.354	430.7	A	0.9691
1189	8.408	5.434	A	0.9691
1182	8.461	67.52	A	0.9691
1181	8.471	22.48	A	0.9691
1178	8.488	119.5	A	0.9691
1171	8.536	169.6	A	0.9691
1161	8.613	14.41	A	0.9691
1149	8.705	22.3	A	0.9691
1145	8.735	37.98	A	0.9691
1127	8.872	6.525	A	0.9691
1125	8.892	74.18	A	0.9691
1113	8.988	36.88	A	0.9691
1102	9.076	40.07	A	0.9691
1088	9.19	8.749	A	0.9691
1081	9.248	21.7	A	0.9794
1077	9.285	167	A	0.9691
1073	9.323	2.052	A	0.9794
1068	9.364	14.36	A	0.9794
1061	9.425	20.23	A	0.9794
1058	9.45	15.67	A	0.9794
1047	9.547	158.4	A	0.9794
1040	9.612	38.54	A	0.9794
1039	9.625	26.91	A	0.9794
996.9	10.03	9.079	A	0.9794
995.7	10.04	6.522	A	0.9794
994.3	10.06	0.093	A	0.9794
993.3	10.07	0.0381	A	0.9794
989.7	10.1	0.0501	A	0.9794
986.8	10.13	0.0626	A	0.9794
986.5	10.14	1.543	A	0.9794
975.9	10.25	0.0134	A	0.9794
959.2	10.43	0.0307	A	0.9794
952.1	10.5	0.094	A	0.9794
943.3	10.6	1.27	A	0.9794
938	10.66	0.2017	A	0.9794
935.4	10.69	0.2019	A	0.9794
933.4	10.71	8.507	A	0.9794
931.9	10.73	0.2078	A	0.9794
918.8	10.88	14.78	A	0.9794
911.3	10.97	0.3839	A	0.9794
910.8	10.98	7.835	A	0.9794
876.9	11.4	13.53	A	0.9794
863.7	11.58	1.236	A	0.9794
860.9	11.62	1.469	A	0.9794
857.1	11.67	0.2534	A	0.9794
855.6	11.69	45.79	A	0.9794
854.7	11.7	0.9757	A	0.9794
841	11.89	2.18	A	0.9794
837.8	11.94	20.75	A	0.9794
827.2	12.09	53.12	A	0.9794
826.5	12.1	71.67	A	0.9794
823.1	12.15	31.89	A	0.9794
801.8	12.47	24.47	A	0.9794
801	12.48	2.42	A	0.9794
797	12.55	13.87	A	0.9794
793.6	12.6	29.71	A	0.9794
786.7	12.71	26.39	A	0.9794
766.1	13.05	59.82	A	0.9794
762.1	13.12	0.3776	A	0.9794
761.3	13.14	54.25	A	0.9794
759.8	13.16	58.44	A	0.9794
758.9	13.18	1.841	A	0.9794
757.3	13.21	50.91	A	0.9794
745.7	13.41	37.74	A	0.9794
740.7	13.5	2.943	A	0.9794
736.3	13.58	0.0936	A	0.9794
729.6	13.71	1.377	A	0.9794
715.9	13.97	0.3138	A	0.9794
712.7	14.03	11.92	A	0.9794
705.1	14.18	0.0198	A	0.9794
700.1	14.28	0.2981	A	0.9794
697.5	14.34	8.339	A	0.9794
682.7	14.65	0.7863	A	0.9794
680	14.71	5.434	A	0.9794
675.2	14.81	1.666	A	0.9794
672	14.88	9.198	A	0.9794
669.8	14.93	8.721	A	0.9794
661.8	15.11	22.95	A	0.9794
657.8	15.2	3.382	A	0.9794
657.1	15.22	3.313	A	0.9794
656.2	15.24	0.801	A	0.9794
645.6	15.49	53.28	A	0.9794
629.4	15.89	11	A	0.9794
627.5	15.94	1.136	A	0.9794
622	16.08	16.86	A	0.9794
613.7	16.29	26.53	A	0.9794
611.7	16.35	4.904	A	0.9794
609.9	16.4	14.15	A	0.9794
606.2	16.5	0.2331	A	0.9794
602.9	16.59	6.633	A	0.9794
592.9	16.87	2.83	A	0.9794
585.9	17.07	10.75	A	0.9794
575.4	17.38	0.3903	A	0.9794
568.3	17.6	0.9886	A	0.9794
565.5	17.68	8.371	A	0.9794
561.2	17.82	1.685	A	0.9794
556.5	17.97	4.966	A	0.9794
550.2	18.18	0.1539	A	0.9794
543.5	18.4	0.4242	A	0.9794
533.7	18.74	0.2642	A	0.9794
529.5	18.89	2.468	A	0.9794
529.1	18.9	1.39	A	0.9794
506.8	19.73	3.046	A	0.9794
504.1	19.84	2.405	A	0.9794
489.4	20.43	0.9698	A	0.9794
488.1	20.49	2.559	A	0.9794
477.6	20.94	0.0814	A	0.9794
469.5	21.3	0.3108	A	0.9794
461.2	21.68	5.106	A	0.9794
460.7	21.71	4.743	A	0.9794
456.7	21.89	1.399	A	0.9794
454.5	22	0.1018	A	0.9794
448.1	22.32	4.641	A	0.9794
439.2	22.77	5.657	A	0.9794
434.2	23.03	2.327	A	0.9794
431.9	23.16	0.425	A	0.9794
414.4	24.13	7.519	A	0.9794
399.3	25.04	13.18	A	0.9794
394.3	25.36	1.115	A	0.9794
380.9	26.25	0.3915	A	0.9794
364.4	27.44	8.191	A	0.9794
354.2	28.23	0.4033	A	0.9794
343.7	29.1	6.079	A	0.9794
333.6	29.97	0.0609	A	0.9794
307.2	32.55	0.4315	A	0.9794
305.3	32.76	0.5817	A	0.9794
302.5	33.06	0.5503	A	0.9794
298.3	33.52	2.085	A	0.9794
291.9	34.26	0.131	A	0.9794
279.5	35.78	2.916	A	0.9794
276.5	36.17	23.17	A	0.9794
253	39.52	0.5146	A	0.9794
250.9	39.86	3.748	A	0.9794
229.1	43.65	2.156	A	0.9794
213.9	46.76	6.704	A	0.9794
212.4	47.07	0.7325	A	0.9794
189.4	52.79	1.444	A	0.9794
176	56.82	0.9416	A	0.9794
164.4	60.82	9.968	A	0.9794
155	64.53	0.6464	A	0.9794
151.1	66.19	0.5872	A	0.9794
143	69.94	0.5849	A	0.9794
136.4	73.31	0.1636	A	0.9794
122.6	81.6	2.904	A	0.9794
97.84	102.2	0.9063	A	0.9794
93.3	107.2	0.1262	A	0.9794
86.34	115.8	0.0282	A	0.9794
71.05	140.7	0.5163	A	0.9794
65.89	151.8	0.0072	A	0.9794
57.28	174.6	0.0142	A	0.9794
49.9	200.4	1.145	A	0.9794
45.59	219.3	0.7298	A	0.9794
25.49	392.3	0.0199	A	0.9794
21.83	458.1	0.3849	A	0.9794
9.798	1021	0.0097	A	0.9794
6.63	1508	0.0516	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