NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.17	13.63	A	0.9597
3148	3.177	11.32	A	0.9597
3142	3.183	0.5682	A	0.9597
3135	3.19	5.104	A	0.9597
3135	3.19	12.88	A	0.9597
3129	3.196	48.75	A	0.9597
3129	3.196	9.768	A	0.9597
3125	3.2	17.81	A	0.9597
3115	3.211	0.0427	A	0.9597
3114	3.211	1.229	A	0.9597
3114	3.212	16.61	A	0.9597
3113	3.213	1.673	A	0.9597
3109	3.216	2.255	A	0.9597
3109	3.217	0.4236	A	0.9597
3107	3.219	2.636	A	0.9597
3105	3.221	15.26	A	0.9597
3103	3.222	1.48	A	0.9597
3101	3.225	5.542	A	0.9597
3097	3.229	11.84	A	0.9597
3095	3.231	2.367	A	0.9597
3093	3.233	7.129	A	0.9597
3092	3.234	3.735	A	0.9597
3091	3.236	0.9767	A	0.9597
3091	3.236	2.488	A	0.9597
3089	3.237	1.856	A	0.9597
3089	3.238	4.138	A	0.9597
3085	3.242	1.236	A	0.9597
3081	3.246	0.0837	A	0.9597
3081	3.246	0.5388	A	0.9597
3077	3.25	0.5521	A	0.9597
1607	6.223	9.151	A	0.9691
1604	6.234	73.94	A	0.9691
1602	6.244	244.3	A	0.9691
1596	6.266	44.17	A	0.9691
1590	6.29	14.35	A	0.9691
1584	6.314	44.66	A	0.9691
1576	6.344	598.3	A	0.9691
1572	6.362	81.98	A	0.9691
1570	6.368	49.78	A	0.9691
1564	6.396	172	A	0.9691
1558	6.42	221.8	A	0.9691
1555	6.429	128.3	A	0.9691
1555	6.433	32.78	A	0.9691
1551	6.447	895.9	A	0.9691
1531	6.531	930.9	A	0.9691
1527	6.547	59.62	A	0.9691
1519	6.585	4.763	A	0.9691
1513	6.61	66.43	A	0.9691
1505	6.646	32.6	A	0.9691
1497	6.679	68.75	A	0.9691
1494	6.695	439.7	A	0.9691
1487	6.723	43.81	A	0.9691
1486	6.729	74.1	A	0.9691
1474	6.786	50.02	A	0.9691
1461	6.844	546.7	A	0.9691
1459	6.853	379.1	A	0.9691
1457	6.863	131.6	A	0.9691
1452	6.886	0.6181	A	0.9691
1448	6.907	47.4	A	0.9691
1445	6.922	145	A	0.9691
1440	6.946	195.4	A	0.9691
1435	6.968	65.3	A	0.9691
1433	6.978	7.941	A	0.9691
1419	7.046	30.83	A	0.9691
1414	7.074	24.35	A	0.9691
1408	7.1	157.9	A	0.9691
1401	7.138	59.49	A	0.9691
1386	7.217	43.72	A	0.9691
1378	7.255	21.6	A	0.9691
1375	7.27	195.7	A	0.9691
1357	7.37	470.9	A	0.9691
1355	7.381	20.73	A	0.9691
1348	7.417	10.8	A	0.9691
1344	7.441	6.6	A	0.9691
1344	7.442	131.6	A	0.9691
1338	7.475	45.38	A	0.9691
1336	7.485	179.5	A	0.9691
1329	7.526	106	A	0.9691
1325	7.546	46.89	A	0.9691
1322	7.562	17.34	A	0.9691
1321	7.571	69.2	A	0.9691
1320	7.574	140.7	A	0.9691
1318	7.589	570.6	A	0.9691
1308	7.645	698.9	A	0.9691
1300	7.693	37.45	A	0.9691
1294	7.727	12.64	A	0.9691
1290	7.752	382.2	A	0.9691
1286	7.778	48.45	A	0.9691
1286	7.779	313.8	A	0.9691
1272	7.859	8.685	A	0.9691
1263	7.917	263.2	A	0.9691
1255	7.968	95.2	A	0.9691
1251	7.996	35.59	A	0.9691
1247	8.018	170.6	A	0.9691
1238	8.078	177	A	0.9691
1232	8.117	42.9	A	0.9691
1225	8.162	177.1	A	0.9691
1224	8.172	13.08	A	0.9691
1214	8.24	1.295	A	0.9691
1203	8.313	360.8	A	0.9691
1200	8.335	49.67	A	0.9691
1193	8.383	186.1	A	0.9691
1186	8.432	82.63	A	0.9691
1181	8.467	87.12	A	0.9691
1179	8.484	30.96	A	0.9691
1171	8.543	209.3	A	0.9691
1168	8.56	5.849	A	0.9691
1151	8.69	16.16	A	0.9691
1134	8.816	23.43	A	0.9691
1132	8.832	7.77	A	0.9691
1121	8.92	109.7	A	0.9691
1116	8.958	51.77	A	0.9691
1111	9.002	22.29	A	0.9691
1108	9.023	13.37	A	0.9691
1102	9.071	149.2	A	0.9691
1101	9.081	9.598	A	0.9691
1089	9.182	5.117	A	0.9691
1078	9.28	78.63	A	0.9794
1072	9.332	107.9	A	0.9794
1070	9.35	7.393	A	0.9794
1064	9.402	31.96	A	0.9794
1061	9.427	10.97	A	0.9794
1051	9.515	25.83	A	0.9794
1038	9.637	124.4	A	0.9794
1026	9.75	35.16	A	0.9794
998.9	10.01	18.21	A	0.9794
992.6	10.07	16.73	A	0.9794
991	10.09	3.051	A	0.9794
989.4	10.11	371.9	A	0.9794
987.7	10.12	3.821	A	0.9794
986.9	10.13	34.72	A	0.9794
984.5	10.16	0.33	A	0.9794
980.5	10.2	0.1433	A	0.9794
980.2	10.2	0.357	A	0.9794
976.3	10.24	0.3172	A	0.9794
972.4	10.28	152.6	A	0.9794
970.5	10.3	3.683	A	0.9794
948	10.55	1.484	A	0.9794
940.6	10.63	0.5229	A	0.9794
936.8	10.67	0.3088	A	0.9794
932.2	10.73	0.3092	A	0.9794
911.7	10.97	0.0424	A	0.9794
906.5	11.03	106.2	A	0.9794
901	11.1	2.302	A	0.9794
894.8	11.18	1.55	A	0.9794
876.2	11.41	6.348	A	0.9794
867	11.53	11.23	A	0.9794
863.3	11.58	30.03	A	0.9794
862.6	11.59	11.13	A	0.9794
859.2	11.64	1.264	A	0.9794
855.4	11.69	0.8752	A	0.9794
853.8	11.71	4.416	A	0.9794
848.8	11.78	0.3596	A	0.9794
843.7	11.85	19.87	A	0.9794
843.4	11.86	23.51	A	0.9794
839.3	11.91	7.769	A	0.9794
829.1	12.06	3.918	A	0.9794
824.5	12.13	12.15	A	0.9794
811.7	12.32	6.3	A	0.9794
799.9	12.5	0.3194	A	0.9794
795.9	12.56	7.067	A	0.9794
784.6	12.75	67.2	A	0.9794
769.1	13	16.09	A	0.9794
767.3	13.03	37.47	A	0.9794
765.3	13.07	12.23	A	0.9794
761.2	13.14	29.78	A	0.9794
760.6	13.15	2.112	A	0.9794
754.8	13.25	83.53	A	0.9794
745.3	13.42	1.706	A	0.9794
741.6	13.49	31.05	A	0.9794
735.2	13.6	183.1	A	0.9794
733.8	13.63	12.31	A	0.9794
722.1	13.85	9.149	A	0.9794
717.7	13.93	9.777	A	0.9794
716	13.97	43.71	A	0.9794
715.6	13.97	17.76	A	0.9794
712	14.05	7.752	A	0.9794
708.9	14.11	5.107	A	0.9794
705.6	14.17	81.13	A	0.9794
702.1	14.24	3.577	A	0.9794
693.5	14.42	101.8	A	0.9794
689.4	14.5	137	A	0.9794
684.7	14.6	8.345	A	0.9794
678.7	14.73	62.68	A	0.9794
676	14.79	6.944	A	0.9794
664.1	15.06	21.34	A	0.9794
654.2	15.29	5.924	A	0.9794
648.8	15.41	11.25	A	0.9794
644.4	15.52	47.8	A	0.9794
632	15.82	1.268	A	0.9794
622.4	16.07	18.66	A	0.9794
614.7	16.27	3.244	A	0.9794
610.8	16.37	5.83	A	0.9794
610.6	16.38	61.28	A	0.9794
599.6	16.68	7.093	A	0.9794
597.7	16.73	17.44	A	0.9794
588.7	16.99	0.9765	A	0.9794
580.1	17.24	4.569	A	0.9794
576.8	17.34	76.34	A	0.9794
558.6	17.9	3.608	A	0.9794
549.3	18.21	0.3639	A	0.9794
546.8	18.29	11.93	A	0.9794
542.1	18.45	2.08	A	0.9794
533.2	18.76	1.208	A	0.9794
525.8	19.02	9.204	A	0.9794
518.8	19.28	7.502	A	0.9794
515.9	19.38	2.374	A	0.9794
509.9	19.61	0.3665	A	0.9794
503.5	19.86	7.85	A	0.9794
497.2	20.11	2.208	A	0.9794
477.4	20.95	4.554	A	0.9794
472.8	21.15	1.942	A	0.9794
471.7	21.2	2.952	A	0.9794
464.6	21.52	1.353	A	0.9794
452.5	22.1	15.49	A	0.9794
445	22.47	1.336	A	0.9794
438.9	22.79	1.081	A	0.9794
435.1	22.98	8.129	A	0.9794
433.9	23.05	4.891	A	0.9794
427.6	23.39	17.32	A	0.9794
418.6	23.89	3.406	A	0.9794
411	24.33	1.44	A	0.9794
404.8	24.7	0.601	A	0.9794
400.3	24.98	8.369	A	0.9794
390.9	25.58	0.8922	A	0.9794
375.1	26.66	92.73	A	0.9794
369.6	27.06	7.297	A	0.9794
346.1	28.89	11.56	A	0.9794
340.3	29.39	0.5323	A	0.9794
328.9	30.4	3.763	A	0.9794
314.7	31.78	0.6419	A	0.9794
302.8	33.03	6.731	A	0.9794
302.2	33.1	23.23	A	0.9794
297	33.67	1.269	A	0.9794
292.8	34.15	14.83	A	0.9794
265.3	37.69	9.63	A	0.9794
261.9	38.18	1.226	A	0.9794
259.2	38.58	0.8457	A	0.9794
238.9	41.87	3.996	A	0.9794
227	44.06	1.312	A	0.9794
207.7	48.15	2.92	A	0.9794
196.5	50.9	1.442	A	0.9794
189.7	52.72	0.2379	A	0.9794
182	54.94	2.69	A	0.9794
153.6	65.12	1.724	A	0.9794
151.7	65.91	2.068	A	0.9794
140.9	70.97	9.74	A	0.9794
135.1	74.03	12.13	A	0.9794
120.2	83.22	0.6952	A	0.9794
112.7	88.74	0.0452	A	0.9794
110.1	90.83	1.828	A	0.9794
100.9	99.12	0.4078	A	0.9794
89.32	112	5.69	A	0.9794
80.2	124.7	0.4187	A	0.9794
67.74	147.6	0.1805	A	0.9794
61.39	162.9	0.2353	A	0.9794
55.5	180.2	0.4876	A	0.9794
41.65	240.1	1.08	A	0.9794
33.26	300.7	0.4546	A	0.9794
32.54	307.3	0.1507	A	0.9794
25.44	393.1	0.0324	A	0.9794
12.71	786.7	0.1132	A	0.9794
8.194	1220	0.0804	A	0.9794
6.317	1583	0.1845	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