NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.17	0	A	0.9597
3155	3.17	10.15	B	0.9597
3136	3.188	0.0708	A	0.9597
3136	3.188	82.94	B	0.9597
3129	3.195	7.2	B	0.9597
3129	3.195	0.0125	A	0.9597
3125	3.2	0.1531	A	0.9597
3125	3.2	35.79	B	0.9597
3116	3.21	0.0589	A	0.9597
3116	3.21	5.453	B	0.9597
3113	3.212	9.951	B	0.9597
3113	3.212	0.0004	A	0.9597
3108	3.218	0.0239	A	0.9597
3107	3.218	17.51	B	0.9597
3106	3.22	9.562	B	0.9597
3105	3.22	0.0037	A	0.9597
3105	3.221	0.073	A	0.9597
3104	3.221	6.57	B	0.9597
3094	3.232	13.79	B	0.9597
3094	3.232	0.0051	A	0.9597
3090	3.236	0.1138	A	0.9597
3090	3.236	5.741	B	0.9597
3090	3.236	3.425	B	0.9597
3090	3.236	0.0028	A	0.9597
3083	3.243	0.0006	A	0.9597
3083	3.243	0.5244	B	0.9597
1608	6.22	0.317	A	0.9691
1607	6.224	76.54	B	0.9691
1607	6.224	0.4976	A	0.9691
1593	6.276	0.9486	A	0.9691
1593	6.277	2658	B	0.9691
1589	6.292	79.18	B	0.9691
1584	6.313	1150	B	0.9691
1584	6.314	0.2147	A	0.9691
1581	6.324	96.91	B	0.9691
1570	6.37	1.615	A	0.9691
1562	6.401	1.147	A	0.9691
1561	6.404	1083	B	0.9691
1557	6.421	1.079	A	0.9691
1547	6.463	62.2	B	0.9691
1536	6.51	0.0019	A	0.9691
1534	6.52	0.0208	B	0.9691
1527	6.551	54.33	B	0.9691
1515	6.599	0.0595	A	0.9691
1508	6.631	1.285	A	0.9691
1508	6.632	42.19	B	0.9691
1498	6.677	0.3126	A	0.9691
1491	6.709	29.11	B	0.9691
1484	6.738	0.6979	A	0.9691
1480	6.755	167.2	B	0.9691
1476	6.777	56	B	0.9691
1475	6.782	0.0014	A	0.9691
1468	6.812	26.47	B	0.9691
1467	6.815	0.2394	A	0.9691
1457	6.863	28.24	B	0.9691
1450	6.899	0.0143	A	0.9691
1439	6.95	0.2398	A	0.9691
1431	6.991	0.5773	A	0.9691
1425	7.016	3.605	B	0.9691
1423	7.025	9.033	B	0.9691
1417	7.059	0.0223	A	0.9691
1402	7.132	160.2	B	0.9691
1388	7.202	0.1832	A	0.9691
1385	7.22	61.94	B	0.9691
1385	7.22	0.0379	A	0.9691
1374	7.28	1.695	A	0.9691
1373	7.281	155	B	0.9691
1371	7.296	21.35	B	0.9691
1366	7.323	0	A	0.9691
1363	7.337	201.9	B	0.9691
1351	7.403	0.0849	A	0.9691
1346	7.429	0.0007	A	0.9691
1344	7.443	137.7	B	0.9691
1339	7.471	0.0246	A	0.9691
1337	7.477	366.1	B	0.9691
1337	7.48	0.1796	A	0.9691
1335	7.488	732.3	B	0.9691
1333	7.503	244.6	B	0.9691
1325	7.546	0.1403	A	0.9691
1319	7.583	0.0028	A	0.9691
1315	7.607	128	B	0.9691
1306	7.655	13.81	B	0.9691
1299	7.7	3.137	A	0.9691
1275	7.842	1003	B	0.9691
1275	7.845	0.3337	A	0.9691
1268	7.887	398.8	B	0.9691
1258	7.946	120	B	0.9691
1256	7.962	2.506	A	0.9691
1255	7.966	158.4	B	0.9691
1252	7.986	1.595	A	0.9691
1249	8.007	0.3243	A	0.9691
1240	8.063	2479	B	0.9691
1239	8.069	2.48	A	0.9691
1235	8.098	6.545	B	0.9691
1228	8.142	0.2368	A	0.9691
1205	8.301	0.102	A	0.9691
1204	8.308	4.999	B	0.9691
1191	8.396	43.17	B	0.9691
1187	8.425	0.171	A	0.9691
1183	8.45	0.0117	A	0.9691
1180	8.476	70.44	B	0.9691
1172	8.53	0.1244	A	0.9691
1162	8.603	34.46	B	0.9691
1152	8.68	0.1221	A	0.9691
1147	8.72	105.9	B	0.9691
1121	8.923	0.0395	A	0.9691
1115	8.969	210.8	B	0.9691
1113	8.985	0.0861	A	0.9691
1105	9.048	107.5	B	0.9691
1102	9.075	14.33	B	0.9691
1087	9.202	122.4	B	0.9794
1086	9.211	0.0218	A	0.9794
1082	9.241	0.0216	A	0.9691
1077	9.288	0.1317	A	0.9794
1075	9.306	109.1	B	0.9794
1057	9.459	98.7	B	0.9794
1057	9.462	0.0598	A	0.9794
1042	9.595	18.14	B	0.9794
1025	9.754	0.2538	A	0.9794
997.8	10.02	0.0335	A	0.9794
995.7	10.04	13.34	B	0.9794
991.7	10.08	0.1176	A	0.9794
991.7	10.08	0.0262	B	0.9794
987.4	10.13	3.127	B	0.9794
976.5	10.24	0.1662	B	0.9794
976.3	10.24	0.0072	A	0.9794
972.6	10.28	0.0004	A	0.9794
972.5	10.28	0.034	B	0.9794
951.5	10.51	0.0149	B	0.9794
951.3	10.51	0.4453	A	0.9794
948.5	10.54	0.0307	A	0.9794
934.5	10.7	0.0534	A	0.9794
934	10.71	0.0225	B	0.9794
912.3	10.96	89.56	B	0.9794
910.2	10.99	2.109	B	0.9794
908	11.01	0.0675	A	0.9794
906.7	11.03	0.2086	A	0.9794
905	11.05	0.4124	B	0.9794
873.9	11.44	117	B	0.9794
869.5	11.5	0.0162	A	0.9794
856.6	11.67	0.0645	B	0.9794
856.6	11.67	0.1711	A	0.9794
850.3	11.76	0.0983	A	0.9794
843.2	11.86	124.8	B	0.9794
833.2	12	4.243	B	0.9794
827.6	12.08	46.8	A	0.9794
817.8	12.23	0.6743	A	0.9794
812.9	12.3	14.85	A	0.9794
812.9	12.3	0.0781	B	0.9794
798.7	12.52	28.12	A	0.9794
798.2	12.53	0.1531	B	0.9794
796.4	12.56	2.891	B	0.9794
795.1	12.58	51.98	A	0.9794
794.6	12.59	2.1	B	0.9794
781.8	12.79	0.3119	A	0.9794
761.9	13.12	133.9	A	0.9794
761.6	13.13	0.8357	B	0.9794
759.7	13.16	1.916	B	0.9794
748.9	13.35	0.6945	A	0.9794
742.3	13.47	22.98	A	0.9794
741.7	13.48	0.2049	B	0.9794
727.4	13.75	0.0182	A	0.9794
721.8	13.85	2.541	A	0.9794
721.6	13.86	0.0946	B	0.9794
712.2	14.04	2.497	A	0.9794
711.4	14.06	0.5416	B	0.9794
707.7	14.13	52.12	B	0.9794
705	14.18	4.326	A	0.9794
704.9	14.19	0.8884	B	0.9794
692	14.45	3.199	B	0.9794
690.3	14.49	17.89	B	0.9794
682.8	14.65	0.0691	A	0.9794
680.6	14.69	7.083	A	0.9794
676.6	14.78	0.0679	A	0.9794
675.7	14.8	0.7195	B	0.9794
657.7	15.2	18.53	B	0.9794
656	15.24	0.0625	A	0.9794
629.4	15.89	1.43	A	0.9794
625	16	130.3	B	0.9794
619.2	16.15	15.79	B	0.9794
618.5	16.17	0.0106	A	0.9794
617.3	16.2	1.988	B	0.9794
613.5	16.3	0.0154	A	0.9794
609.7	16.4	0.0349	A	0.9794
608.5	16.43	2.909	B	0.9794
605.6	16.51	28.11	B	0.9794
601.6	16.62	0.0571	A	0.9794
591.1	16.92	0.0147	B	0.9794
577.7	17.31	6.652	A	0.9794
564.2	17.72	0.0474	A	0.9794
562.8	17.77	2.76	B	0.9794
562.2	17.79	0.9869	A	0.9794
555.7	17.99	3.516	B	0.9794
554.3	18.04	0.891	B	0.9794
543.4	18.4	3.429	B	0.9794
528.9	18.91	6.754	B	0.9794
526.8	18.98	0.0078	A	0.9794
521.9	19.16	0.0127	A	0.9794
513.5	19.47	0.0665	A	0.9794
499.5	20.02	5.464	B	0.9794
497.6	20.1	0.586	A	0.9794
496	20.16	3.226	B	0.9794
486.7	20.54	0.0203	A	0.9794
474.6	21.07	0.3526	B	0.9794
470.6	21.25	0.001	B	0.9794
466	21.46	0.0201	A	0.9794
452.7	22.09	9.929	B	0.9794
441.5	22.65	2.133	A	0.9794
433.5	23.07	9.85	B	0.9794
431.1	23.19	2.355	B	0.9794
431	23.2	0.3023	A	0.9794
427.7	23.38	0.0004	A	0.9794
418.9	23.87	28.04	B	0.9794
407.8	24.52	0.0305	A	0.9794
404.8	24.71	1.427	B	0.9794
377.9	26.46	0.0012	A	0.9794
363.6	27.51	0.1962	A	0.9794
341.7	29.26	0.2573	A	0.9794
331.1	30.2	4.289	B	0.9794
325.9	30.69	1.497	A	0.9794
324.3	30.84	6.129	B	0.9794
316.2	31.63	13.39	B	0.9794
309.7	32.29	0.1453	B	0.9794
308.1	32.46	0.0004	A	0.9794
293	34.13	0.0058	A	0.9794
291.8	34.27	32.47	B	0.9794
285.1	35.07	6.608	B	0.9794
275.5	36.3	1.034	A	0.9794
259.5	38.53	0.0326	B	0.9794
254.4	39.3	0.0148	A	0.9794
233.7	42.79	0.0632	A	0.9794
222.1	45.02	4.258	B	0.9794
188.1	53.17	0.6	B	0.9794
179.4	55.74	1.271	A	0.9794
170.2	58.76	0.1437	A	0.9794
149.6	66.85	0.0463	A	0.9794
143.4	69.71	0.4053	B	0.9794
139.2	71.84	0.4992	A	0.9794
131.3	76.15	0.3141	B	0.9794
125	79.98	4.305	A	0.9794
122.6	81.59	0.2511	B	0.9794
119.3	83.81	0.147	A	0.9794
82.58	121.1	1.466	B	0.9794
74.37	134.5	0.098	B	0.9794
67.4	148.4	0.6101	A	0.9794
66.52	150.3	0.0022	B	0.9794
58.75	170.2	2.525	A	0.9794
34.06	293.6	0.1212	A	0.9794
31.98	312.7	0.0007	B	0.9794
14.52	688.7	0.0093	B	0.9794
11.57	864.4	0.022	A	0.9794
8.893	1124	0.0766	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