NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3147	3.177	22.57	A	0.9597
3146	3.179	18.36	B	0.9597
3129	3.196	0.6853	A	0.9597
3129	3.196	42.34	B	0.9597
3126	3.199	42.27	A	0.9597
3126	3.199	23.53	B	0.9597
3122	3.203	14.4	A	0.9597
3118	3.207	61.51	A	0.9597
3112	3.213	0.7196	A	0.9597
3112	3.214	0.0525	B	0.9597
3106	3.219	0.0156	B	0.9597
3105	3.22	0.5353	A	0.9597
3102	3.224	0.0743	B	0.9597
3101	3.225	0.0593	A	0.9597
3101	3.225	0.0074	B	0.9597
3099	3.226	4.088	B	0.9597
3095	3.231	7.914	A	0.9597
3094	3.232	16.48	B	0.9597
3083	3.244	44.96	A	0.9597
3082	3.244	4.25	A	0.9597
3082	3.244	25.66	B	0.9597
3081	3.246	14.81	B	0.9597
3080	3.247	14.17	A	0.9597
3078	3.249	3.797	B	0.9597
3070	3.258	0.1732	A	0.9597
3069	3.258	0.0554	B	0.9597
1615	6.192	0.2906	B	0.9691
1606	6.225	218.7	A	0.9691
1601	6.245	13.07	B	0.9691
1597	6.261	17.31	B	0.9691
1596	6.267	44.85	A	0.9691
1592	6.28	229	A	0.9691
1586	6.305	138.4	A	0.9691
1584	6.313	69.86	B	0.9691
1581	6.324	1.394	B	0.9691
1577	6.34	43.68	B	0.9691
1577	6.342	154.1	A	0.9691
1569	6.376	232.8	A	0.9691
1567	6.381	234.2	A	0.9691
1559	6.415	240.8	B	0.9691
1549	6.455	6.574	B	0.9691
1540	6.494	44.75	A	0.9691
1531	6.531	5.562	B	0.9691
1528	6.543	21.13	A	0.9691
1513	6.609	482.5	A	0.9691
1503	6.655	73.33	B	0.9691
1498	6.678	11.83	B	0.9691
1494	6.693	0.0074	A	0.9691
1489	6.716	0.8405	B	0.9691
1481	6.753	0.2444	A	0.9691
1476	6.773	3.154	B	0.9691
1474	6.784	12.94	A	0.9691
1458	6.859	9.547	B	0.9691
1454	6.876	317.5	A	0.9691
1449	6.9	23.83	B	0.9691
1447	6.909	0.3297	A	0.9691
1442	6.936	0.5248	B	0.9691
1435	6.969	4.898	A	0.9691
1432	6.984	21.78	B	0.9691
1426	7.015	49.96	A	0.9691
1412	7.083	10.96	B	0.9691
1398	7.151	3.402	A	0.9691
1390	7.193	0.0398	B	0.9691
1386	7.213	41.46	A	0.9691
1377	7.26	340.7	A	0.9691
1373	7.285	7.886	B	0.9691
1368	7.309	83.74	A	0.9691
1360	7.354	30.12	B	0.9691
1355	7.38	32.8	A	0.9691
1345	7.434	0.1197	A	0.9691
1343	7.448	36.05	B	0.9691
1342	7.449	129.1	A	0.9691
1336	7.484	0.1594	B	0.9691
1334	7.496	72.48	A	0.9691
1331	7.511	38.46	B	0.9691
1328	7.529	16.57	B	0.9691
1327	7.534	260.6	A	0.9691
1322	7.563	23.73	A	0.9691
1315	7.602	465.9	A	0.9691
1308	7.644	14.58	B	0.9691
1304	7.671	49.19	A	0.9691
1298	7.704	38.07	B	0.9691
1288	7.761	586.6	A	0.9691
1282	7.798	81.11	B	0.9691
1278	7.827	472.2	A	0.9691
1274	7.852	338.7	B	0.9691
1258	7.951	105.5	A	0.9691
1249	8.004	89.11	A	0.9691
1246	8.025	9.765	B	0.9691
1242	8.049	89.42	A	0.9691
1241	8.059	48.82	A	0.9691
1234	8.102	64.38	A	0.9691
1226	8.156	229.6	A	0.9691
1225	8.161	44.81	B	0.9691
1217	8.214	60.63	B	0.9691
1213	8.242	151.3	B	0.9691
1210	8.267	15.31	A	0.9691
1184	8.448	18.32	B	0.9691
1181	8.47	0.0058	A	0.9691
1170	8.55	26.27	A	0.9691
1169	8.552	12.6	B	0.9691
1167	8.569	11.83	B	0.9691
1162	8.603	40.88	B	0.9691
1153	8.671	0.1186	B	0.9691
1146	8.723	45.92	A	0.9691
1132	8.833	0.002	B	0.9691
1120	8.927	47.56	A	0.9691
1107	9.037	2.959	A	0.9691
1105	9.051	19.7	B	0.9691
1104	9.061	3.154	A	0.9691
1094	9.141	22.24	B	0.9691
1091	9.167	2.793	A	0.9691
1086	9.208	10.18	A	0.9794
1084	9.226	12.36	B	0.9794
1075	9.299	3.564	A	0.9794
1066	9.377	45.03	B	0.9794
1060	9.435	62.88	B	0.9794
1040	9.62	5.866	A	0.9794
1005	9.953	3.079	B	0.9794
999.5	10.01	20.68	A	0.9794
995.2	10.05	19.87	B	0.9794
986.7	10.14	0.4027	B	0.9794
972.6	10.28	0.0513	B	0.9794
968.2	10.33	0.1801	B	0.9794
966.3	10.35	0	A	0.9794
963.9	10.38	0	A	0.9794
958	10.44	0.0558	B	0.9794
955.5	10.47	0.0006	A	0.9794
947.2	10.56	47.96	A	0.9794
929.6	10.76	1.046	B	0.9794
929	10.76	0.0042	A	0.9794
925.7	10.8	13.92	B	0.9794
924.3	10.82	0.1475	B	0.9794
916.5	10.91	0.0007	A	0.9794
895.3	11.17	0.1651	B	0.9794
889	11.25	0.2706	A	0.9794
886.3	11.28	32.49	A	0.9794
879.3	11.37	0.0052	B	0.9794
873.6	11.45	0.0057	A	0.9794
859.6	11.63	0.1596	A	0.9794
856.3	11.68	0.0002	A	0.9794
854.4	11.7	0.7862	B	0.9794
845	11.83	27.65	B	0.9794
831.1	12.03	0.0025	A	0.9794
829.7	12.05	0.0411	A	0.9794
827.4	12.09	28.53	B	0.9794
813.6	12.29	0.5504	A	0.9794
811.5	12.32	3.399	B	0.9794
810.1	12.34	71.04	B	0.9794
802.1	12.47	0.0232	A	0.9794
796.5	12.55	0.7734	B	0.9794
793.5	12.6	0.1646	B	0.9794
787.3	12.7	0.3395	A	0.9794
781.5	12.8	26.24	A	0.9794
779	12.84	132.4	B	0.9794
778.2	12.85	4.808	B	0.9794
761.6	13.13	0.0021	A	0.9794
761.1	13.14	0.0013	A	0.9794
756.6	13.22	74.14	B	0.9794
743.4	13.45	51.01	A	0.9794
730.9	13.68	6.361	B	0.9794
723.5	13.82	0.2847	A	0.9794
718.5	13.92	0.0719	A	0.9794
717.9	13.93	2.842	B	0.9794
708	14.12	6.967	B	0.9794
707.8	14.13	8.284	A	0.9794
707.5	14.13	32.73	A	0.9794
704.1	14.2	0.1036	A	0.9794
703	14.22	10.61	B	0.9794
695.9	14.37	3.98	B	0.9794
692	14.45	0.0021	A	0.9794
690.9	14.47	26.74	B	0.9794
674.8	14.82	0.0062	A	0.9794
661.3	15.12	0.0456	A	0.9794
655.4	15.26	0.3164	A	0.9794
654.6	15.28	4.325	B	0.9794
642.2	15.57	0.0001	A	0.9794
637.7	15.68	1.859	B	0.9794
636.1	15.72	11.24	B	0.9794
625.4	15.99	0.0339	A	0.9794
622.1	16.07	1.852	B	0.9794
620.4	16.12	0.098	B	0.9794
617.8	16.19	1.448	B	0.9794
615.9	16.24	1.28	A	0.9794
606	16.5	2.13	B	0.9794
600.4	16.66	0.7747	B	0.9794
593.5	16.85	12.76	B	0.9794
593.2	16.86	3.781	A	0.9794
583.6	17.13	0.0084	A	0.9794
566.7	17.65	0.4011	A	0.9794
556.3	17.97	3.608	B	0.9794
555.1	18.02	0.0778	A	0.9794
548.5	18.23	0.0142	A	0.9794
546.3	18.31	0	A	0.9794
545.3	18.34	0.0974	B	0.9794
540.1	18.52	2.62	B	0.9794
539.4	18.54	0.0006	A	0.9794
528.9	18.91	0.1466	B	0.9794
526	19.01	0.5438	B	0.9794
514.5	19.44	0.0065	A	0.9794
510.9	19.57	0.0222	B	0.9794
498.9	20.04	15.06	A	0.9794
485.5	20.6	0.1389	B	0.9794
479.8	20.84	0.2332	B	0.9794
466.2	21.45	0.0638	A	0.9794
453	22.07	0.3893	B	0.9794
444.9	22.48	0.9076	A	0.9794
444.1	22.52	0.0596	A	0.9794
440.9	22.68	1.785	B	0.9794
440.2	22.72	2.544	B	0.9794
429	23.31	0.2737	A	0.9794
414.1	24.15	0.9206	B	0.9794
404.8	24.71	9.645	A	0.9794
395.4	25.29	0.2858	B	0.9794
391.6	25.54	0.7494	B	0.9794
382.3	26.16	0.0473	A	0.9794
371.3	26.93	0.1098	B	0.9794
358.1	27.93	7.099	A	0.9794
356.5	28.05	0.0656	A	0.9794
346.8	28.83	2.618	A	0.9794
337.8	29.61	0.8788	B	0.9794
306.3	32.65	0.1215	A	0.9794
302.2	33.09	0.5296	B	0.9794
298.2	33.53	8.317	A	0.9794
289	34.61	0.261	A	0.9794
282.9	35.35	2.776	B	0.9794
276.2	36.2	2.726	B	0.9794
273	36.63	0.0001	A	0.9794
264.8	37.76	4.791	A	0.9794
264.2	37.85	0.0744	A	0.9794
261.8	38.2	0.3836	B	0.9794
237.4	42.12	0.1726	B	0.9794
194	51.54	0.0367	B	0.9794
193.4	51.71	0.001	A	0.9794
156.5	63.9	7.371	B	0.9794
147.3	67.9	0.6695	A	0.9794
141.3	70.76	0.7451	B	0.9794
140.7	71.06	0.0003	A	0.9794
124.7	80.18	0.0001	A	0.9794
114.5	87.36	0.1926	B	0.9794
110.7	90.3	0.0013	A	0.9794
105.9	94.47	0.0189	B	0.9794
81.19	123.2	2.719	B	0.9794
70.68	141.5	1.529	B	0.9794
67.31	148.6	0.0004	A	0.9794
61.4	162.9	0.3619	B	0.9794
35.13	284.6	0.0238	B	0.9794
25.08	398.7	0.0004	A	0.9794
13.69	730.5	0.0004	A	0.9794
9.375	1067	0.0599	B	0.9794
5.431	1841	0	A	0.9794
4.728	2115	0.0008	B	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