NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.172	8.453	A	0.9597
3152	3.173	5.985	A	0.9597
3147	3.177	7.231	A	0.9597
3144	3.18	5.158	A	0.9597
3132	3.193	49.03	A	0.9597
3132	3.193	55.33	A	0.9597
3131	3.194	11.02	A	0.9597
3130	3.195	11.01	A	0.9597
3129	3.196	18.91	A	0.9597
3114	3.211	0.3836	A	0.9597
3112	3.213	4.816	A	0.9597
3112	3.214	3.787	A	0.9597
3111	3.214	5.12	A	0.9597
3110	3.216	9.014	A	0.9597
3108	3.218	7.625	A	0.9597
3107	3.219	16.58	A	0.9597
3106	3.22	12.29	A	0.9597
3105	3.221	4.574	A	0.9597
3102	3.224	24.92	A	0.9597
3101	3.225	3.226	A	0.9597
3095	3.231	6.486	A	0.9597
3094	3.232	6.863	A	0.9597
3093	3.233	0.0422	A	0.9597
3093	3.233	5.876	A	0.9597
3091	3.235	2.461	A	0.9597
3090	3.236	3.988	A	0.9597
3089	3.237	2.657	A	0.9597
3084	3.242	0.2518	A	0.9597
3083	3.244	1.845	A	0.9597
3082	3.244	0.3176	A	0.9597
3081	3.246	0.5421	A	0.9597
3079	3.247	2.816	A	0.9597
1610	6.21	33.86	A	0.9691
1605	6.23	5.434	A	0.9691
1600	6.248	188.8	A	0.9691
1597	6.262	7.821	A	0.9691
1588	6.296	40.95	A	0.9691
1583	6.318	164	A	0.9691
1578	6.336	733.8	A	0.9691
1574	6.355	1655	A	0.9691
1565	6.391	89.87	A	0.9691
1560	6.408	40.87	A	0.9691
1553	6.437	533.5	A	0.9691
1553	6.439	135.4	A	0.9691
1543	6.479	284.5	A	0.9691
1542	6.484	669	A	0.9691
1540	6.492	67.97	A	0.9691
1537	6.507	513.1	A	0.9691
1522	6.572	709.8	A	0.9691
1513	6.61	41.61	A	0.9691
1503	6.655	86.06	A	0.9691
1498	6.676	8.024	A	0.9691
1493	6.699	43.24	A	0.9691
1490	6.71	0.4096	A	0.9691
1489	6.714	36.23	A	0.9691
1479	6.763	9.206	A	0.9691
1474	6.782	37.22	A	0.9691
1472	6.793	27.99	A	0.9691
1452	6.886	1703	A	0.9691
1448	6.904	94.49	A	0.9691
1448	6.908	62.18	A	0.9691
1446	6.917	93.57	A	0.9691
1443	6.928	37.61	A	0.9691
1436	6.963	339.1	A	0.9691
1434	6.972	9.598	A	0.9691
1429	6.998	22.03	A	0.9691
1423	7.029	1.242	A	0.9691
1416	7.064	85.97	A	0.9691
1407	7.107	219.7	A	0.9691
1406	7.113	77.92	A	0.9691
1403	7.128	89.99	A	0.9691
1370	7.298	73.1	A	0.9691
1354	7.385	13.86	A	0.9691
1351	7.403	29.47	A	0.9691
1348	7.418	8.419	A	0.9691
1346	7.431	129.3	A	0.9691
1344	7.439	97.86	A	0.9691
1337	7.477	158	A	0.9691
1330	7.518	173.2	A	0.9691
1326	7.54	147.9	A	0.9691
1325	7.545	26.51	A	0.9691
1322	7.564	1995	A	0.9691
1321	7.568	17.36	A	0.9691
1318	7.585	94.46	A	0.9691
1314	7.609	126	A	0.9691
1306	7.657	580.1	A	0.9691
1299	7.699	41	A	0.9691
1297	7.712	1912	A	0.9691
1289	7.755	6.053	A	0.9691
1282	7.801	85.92	A	0.9691
1275	7.843	199.4	A	0.9691
1265	7.907	170.4	A	0.9691
1258	7.946	38.45	A	0.9691
1256	7.963	222.9	A	0.9691
1252	7.989	38.56	A	0.9691
1245	8.035	626.6	A	0.9691
1240	8.064	216.9	A	0.9691
1232	8.116	117.5	A	0.9691
1227	8.151	1111	A	0.9691
1219	8.204	84.98	A	0.9691
1212	8.254	20.56	A	0.9691
1207	8.284	14.84	A	0.9691
1201	8.327	2.385	A	0.9691
1196	8.361	116.6	A	0.9691
1187	8.422	51.53	A	0.9691
1179	8.48	85.71	A	0.9691
1178	8.492	69.46	A	0.9691
1177	8.495	27.99	A	0.9691
1176	8.504	95.28	A	0.9691
1171	8.541	28.66	A	0.9691
1149	8.7	5.336	A	0.9691
1142	8.757	9.729	A	0.9691
1134	8.819	4.27	A	0.9691
1123	8.901	4.011	A	0.9691
1122	8.91	25.16	A	0.9691
1118	8.944	27.55	A	0.9691
1109	9.02	53.33	A	0.9691
1108	9.026	42.02	A	0.9691
1080	9.256	7.541	A	0.9794
1080	9.257	130.2	A	0.9691
1074	9.313	9.275	A	0.9794
1070	9.343	4.461	A	0.9794
1065	9.386	5.775	A	0.9794
1060	9.435	34.26	A	0.9794
1057	9.46	25.21	A	0.9794
1051	9.513	34.1	A	0.9794
1043	9.586	643.2	A	0.9794
1029	9.716	20.16	A	0.9794
997.7	10.02	11.4	A	0.9794
993.7	10.06	89.23	A	0.9794
992.4	10.08	0.877	A	0.9794
991.8	10.08	0.0172	A	0.9794
990.9	10.09	7.191	A	0.9794
990.5	10.1	0.2794	A	0.9794
984.9	10.15	0.0404	A	0.9794
984.3	10.16	0.1916	A	0.9794
980.8	10.2	1.087	A	0.9794
980.3	10.2	48.1	A	0.9794
969.1	10.32	2.582	A	0.9794
968.8	10.32	13.44	A	0.9794
963.8	10.38	0.0321	A	0.9794
947.3	10.56	1.022	A	0.9794
943	10.6	0.2567	A	0.9794
939.2	10.65	0.2934	A	0.9794
935.5	10.69	0.1097	A	0.9794
932.4	10.72	0.7391	A	0.9794
907.5	11.02	12.21	A	0.9794
903.7	11.07	0.089	A	0.9794
896.1	11.16	0.2603	A	0.9794
878.7	11.38	20.37	A	0.9794
867.7	11.52	4.462	A	0.9794
863.3	11.58	1.346	A	0.9794
858.9	11.64	5.639	A	0.9794
856.1	11.68	0.5117	A	0.9794
853.7	11.71	0.1713	A	0.9794
851.4	11.75	0.9542	A	0.9794
847.7	11.8	5.216	A	0.9794
846	11.82	9.158	A	0.9794
842.7	11.87	17	A	0.9794
838.7	11.92	4.436	A	0.9794
835	11.98	25.66	A	0.9794
828.7	12.07	14.82	A	0.9794
807.9	12.38	0.7715	A	0.9794
797.6	12.54	340.2	A	0.9794
792.7	12.61	19.25	A	0.9794
776.1	12.89	87.07	A	0.9794
773.5	12.93	85.42	A	0.9794
772.2	12.95	5.465	A	0.9794
766.4	13.05	0.8576	A	0.9794
759.2	13.17	10.13	A	0.9794
758.2	13.19	20.39	A	0.9794
756.4	13.22	68.13	A	0.9794
755.9	13.23	47.29	A	0.9794
755.6	13.23	58.67	A	0.9794
753.2	13.28	85.85	A	0.9794
743.6	13.45	11.72	A	0.9794
741.3	13.49	7.161	A	0.9794
729	13.72	0.8683	A	0.9794
724.4	13.8	19.56	A	0.9794
723.8	13.82	6.718	A	0.9794
715.8	13.97	2.918	A	0.9794
712.9	14.03	4.74	A	0.9794
705.4	14.18	0.5618	A	0.9794
701.8	14.25	54.34	A	0.9794
696.9	14.35	48.52	A	0.9794
691.3	14.46	1.807	A	0.9794
682.9	14.64	4.551	A	0.9794
681.2	14.68	293	A	0.9794
675.1	14.81	3.429	A	0.9794
673.8	14.84	7.351	A	0.9794
665.8	15.02	3.158	A	0.9794
652.8	15.32	49.07	A	0.9794
648.3	15.43	5.967	A	0.9794
641.6	15.59	7.289	A	0.9794
638.1	15.67	60.87	A	0.9794
624.8	16	2.535	A	0.9794
617.7	16.19	17.33	A	0.9794
615.4	16.25	17.45	A	0.9794
605.7	16.51	23.62	A	0.9794
603.3	16.58	0.0971	A	0.9794
602.1	16.61	2.659	A	0.9794
595	16.81	19.2	A	0.9794
588.6	16.99	17.57	A	0.9794
569.9	17.55	0.1487	A	0.9794
560	17.86	8.755	A	0.9794
543.7	18.39	6.871	A	0.9794
541	18.49	1.359	A	0.9794
534.4	18.71	0.9991	A	0.9794
521	19.19	0.922	A	0.9794
517.7	19.31	0.2138	A	0.9794
512.7	19.5	67.9	A	0.9794
511.3	19.56	1.767	A	0.9794
494.5	20.22	3.449	A	0.9794
486.6	20.55	2.031	A	0.9794
483.3	20.69	6.786	A	0.9794
477.9	20.93	0.4156	A	0.9794
469.4	21.3	0.6248	A	0.9794
459.2	21.78	2.018	A	0.9794
455.9	21.93	0.706	A	0.9794
451.4	22.15	18.72	A	0.9794
442	22.62	20.53	A	0.9794
432.9	23.1	1.92	A	0.9794
426.3	23.46	2.262	A	0.9794
419.1	23.86	2.086	A	0.9794
417.4	23.96	0.4786	A	0.9794
416.2	24.03	9.751	A	0.9794
409.7	24.41	11.39	A	0.9794
406.5	24.6	124.1	A	0.9794
395.8	25.27	2.605	A	0.9794
392.3	25.49	10.72	A	0.9794
388.8	25.72	1.497	A	0.9794
381.5	26.21	5.531	A	0.9794
363.3	27.52	0.3633	A	0.9794
350.7	28.51	7.327	A	0.9794
345.9	28.91	9.658	A	0.9794
331.6	30.16	0.3225	A	0.9794
312.7	31.98	0.3153	A	0.9794
296.7	33.7	0.3734	A	0.9794
269.5	37.11	18.97	A	0.9794
260.5	38.38	0.3209	A	0.9794
259.2	38.57	0.0392	A	0.9794
250.4	39.94	17.54	A	0.9794
238.5	41.93	31.26	A	0.9794
231.8	43.14	5.517	A	0.9794
218.9	45.68	2.186	A	0.9794
192.3	52.01	10.26	A	0.9794
187.6	53.29	2.929	A	0.9794
179.5	55.7	0.041	A	0.9794
166	60.23	15.02	A	0.9794
156.3	63.96	0.4491	A	0.9794
145	68.97	0.1545	A	0.9794
134	74.6	0.125	A	0.9794
129.3	77.36	0.1552	A	0.9794
122.1	81.9	1.047	A	0.9794
109.2	91.55	2.791	A	0.9794
104.2	95.97	0.1028	A	0.9794
98.94	101.1	0.0222	A	0.9794
72.39	138.1	0.1666	A	0.9794
68.67	145.6	0.284	A	0.9794
67.43	148.3	0.0826	A	0.9794
61.12	163.6	0.0035	A	0.9794
50.64	197.5	1.052	A	0.9794
45.11	221.7	0.1762	A	0.9794
38.77	257.9	0.757	A	0.9794
34.43	290.5	0.1088	A	0.9794
29.28	341.6	0.3137	A	0.9794
12.87	777.2	0.0171	A	0.9794
7.533	1327	0.0047	A	0.9794
6.665	1500	0.0141	A	0.9794
1.355	7382	0.1753	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