NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3137	3.188	24.8	A	0.9595
3124	3.201	27.92	A	0.9595
3114	3.211	18.47	A	0.9595
3107	3.218	84.58	A	0.9595
3107	3.218	95.74	A	0.9595
3103	3.223	127.3	A	0.9595
3102	3.224	197.5	A	0.9595
3100	3.226	56.13	A	0.9595
3100	3.226	34.38	A	0.9595
3094	3.232	14.23	A	0.9595
3092	3.234	4.724	A	0.9595
3090	3.236	1.994	A	0.9595
3087	3.24	2.478	A	0.9595
3085	3.242	1.092	A	0.9595
3084	3.243	12.13	A	0.9595
3082	3.244	0.5858	A	0.9595
3079	3.248	22.94	A	0.9595
3078	3.249	0.7427	A	0.9595
3068	3.259	5.258	A	0.9595
3063	3.264	70.81	A	0.9595
3058	3.27	107.8	A	0.9595
3048	3.28	63.24	A	0.9595
3046	3.283	60.39	A	0.9595
3045	3.284	84.2	A	0.9595
3045	3.284	18.28	A	0.9595
3043	3.286	53.28	A	0.9595
3043	3.287	166.7	A	0.9595
3040	3.289	24.51	A	0.9595
1584	6.315	14.78	A	0.9523
1582	6.322	25.93	A	0.9523
1575	6.348	36.49	A	0.9523
1571	6.365	111.7	A	0.9523
1567	6.38	87.88	A	0.9523
1566	6.388	6.364	A	0.9523
1560	6.408	24.49	A	0.9523
1556	6.429	22.65	A	0.9523
1553	6.44	1947	A	0.9523
1550	6.45	99.96	A	0.9523
1549	6.456	830.3	A	0.9523
1546	6.468	1589	A	0.9523
1538	6.5	1395	A	0.9523
1531	6.53	88.88	A	0.9523
1518	6.589	36.78	A	0.9523
1514	6.604	1.082	A	0.9523
1511	6.618	229.8	A	0.9523
1506	6.641	49.27	A	0.9523
1484	6.739	97.67	A	0.9523
1482	6.746	1.786	A	0.9523
1481	6.754	27.2	A	0.9523
1472	6.792	379.2	A	0.9523
1467	6.817	312.3	A	0.9523
1463	6.837	103.9	A	0.9523
1462	6.84	152.8	A	0.9523
1461	6.847	85.76	A	0.9523
1451	6.891	49.9	A	0.9523
1444	6.927	26.05	A	0.9523
1441	6.941	840.5	A	0.9523
1438	6.953	28.76	A	0.9523
1429	6.999	179.1	A	0.9523
1423	7.029	141.2	A	0.9523
1410	7.092	22.39	A	0.9523
1394	7.171	123	A	0.9523
1387	7.208	107.7	A	0.9523
1379	7.253	62.42	A	0.9523
1373	7.283	63.83	A	0.9523
1371	7.296	23.51	A	0.9523
1361	7.348	363.8	A	0.9523
1352	7.397	9.041	A	0.9523
1346	7.429	2.803	A	0.9523
1343	7.446	158.8	A	0.9523
1337	7.479	11.99	A	0.9523
1335	7.488	9.363	A	0.9523
1328	7.532	275	A	0.9523
1320	7.577	219.6	A	0.9523
1317	7.591	48.16	A	0.9523
1313	7.618	43.03	A	0.9523
1302	7.682	53.09	A	0.9523
1299	7.699	72.7	A	0.9523
1298	7.706	114.4	A	0.9523
1297	7.711	4.11	A	0.9523
1295	7.725	300.6	A	0.9523
1288	7.765	73.28	A	0.9523
1287	7.773	69.87	A	0.9523
1283	7.795	63.86	A	0.9523
1277	7.829	33.65	A	0.9523
1266	7.9	37.26	A	0.9523
1262	7.927	17.82	A	0.9523
1259	7.946	198.9	A	0.9523
1252	7.984	1028	A	0.9523
1246	8.026	548.4	A	0.9523
1241	8.056	291	A	0.9523
1240	8.065	328.3	A	0.9523
1228	8.144	1271	A	0.9523
1227	8.153	189.7	A	0.9523
1219	8.206	608	A	0.9523
1216	8.222	1821	A	0.9523
1212	8.25	1683	A	0.9523
1208	8.278	16.81	A	0.9523
1203	8.31	443.1	A	0.9523
1195	8.37	228.7	A	0.9523
1191	8.393	118.6	A	0.9523
1179	8.481	36.3	A	0.9523
1174	8.52	38.41	A	0.9523
1163	8.596	0.4599	A	0.9523
1158	8.634	0.1897	A	0.9523
1149	8.702	28.11	A	0.9523
1137	8.798	2.152	A	0.9523
1117	8.955	206.5	A	0.9523
1111	9	21.33	A	0.9523
1103	9.063	7.919	A	0.9523
1103	9.066	280.8	A	0.9523
1099	9.099	56.57	A	0.9523
1096	9.123	9.387	A	0.9523
1091	9.166	35.72	A	0.9523
1087	9.197	15.41	A	0.9523
1070	9.347	18.31	A	0.9523
1062	9.414	25.94	A	0.9523
1061	9.424	18.87	A	0.9563
1052	9.502	24.99	A	0.9563
1045	9.566	122.9	A	0.9563
1032	9.686	21.34	A	0.9563
1014	9.865	13.51	A	0.9563
1007	9.932	22.07	A	0.9563
991.9	10.08	3.751	A	0.9563
987.5	10.13	126.4	A	0.9563
986.7	10.14	7.79	A	0.9563
967.5	10.34	0.0474	A	0.9563
958.5	10.43	0.0077	A	0.9563
950.3	10.52	1.208	A	0.9563
949.5	10.53	1.106	A	0.9563
942.8	10.61	0.5142	A	0.9563
941.5	10.62	0.6406	A	0.9563
937.7	10.66	1.006	A	0.9563
935.7	10.69	0.9042	A	0.9563
926.5	10.79	0.0101	A	0.9563
924.4	10.82	1.194	A	0.9563
912.3	10.96	1.375	A	0.9563
873.6	11.45	0.5348	A	0.9563
872	11.47	6.297	A	0.9563
867.9	11.52	0.5877	A	0.9563
867.2	11.53	1.929	A	0.9563
865	11.56	3.131	A	0.9563
854.4	11.7	4.817	A	0.9563
852	11.74	145.5	A	0.9563
850.1	11.76	21.74	A	0.9563
848.7	11.78	8.678	A	0.9563
846.5	11.81	13.91	A	0.9563
845	11.83	6.482	A	0.9563
840.8	11.89	1.192	A	0.9563
834.4	11.98	73.84	A	0.9563
830.7	12.04	5.264	A	0.9563
825.4	12.11	6.671	A	0.9563
814.6	12.28	1.241	A	0.9563
809.9	12.35	0.834	A	0.9563
801.7	12.47	8.266	A	0.9563
794.7	12.58	1.857	A	0.9563
793.6	12.6	2.103	A	0.9563
790.4	12.65	16.61	A	0.9563
777.6	12.86	57.08	A	0.9563
771.4	12.96	34.67	A	0.9563
763	13.11	31.35	A	0.9563
754.7	13.25	9.662	A	0.9563
753.5	13.27	1.036	A	0.9563
749.2	13.35	43.36	A	0.9563
748.6	13.36	29.77	A	0.9563
740.1	13.51	92.9	A	0.9563
736.9	13.57	6.051	A	0.9563
733.6	13.63	35.91	A	0.9563
732	13.66	1.323	A	0.9563
729.6	13.71	10.69	A	0.9563
725.8	13.78	5.5	A	0.9563
725.2	13.79	3.509	A	0.9563
724.3	13.81	1.571	A	0.9563
703.7	14.21	6.75	A	0.9563
698	14.33	2.508	A	0.9563
689.6	14.5	0.9953	A	0.9563
688.8	14.52	0.5043	A	0.9563
681.7	14.67	0.6571	A	0.9563
676.5	14.78	0.8728	A	0.9563
673.8	14.84	2.637	A	0.9563
658.2	15.19	3.97	A	0.9563
649.2	15.4	4.711	A	0.9563
641.7	15.58	0.562	A	0.9563
631.9	15.83	15.52	A	0.9563
629.9	15.88	7.278	A	0.9563
628.4	15.91	6.662	A	0.9563
623.6	16.03	21.69	A	0.9563
621.6	16.09	2.82	A	0.9563
618.4	16.17	2.722	A	0.9563
616.1	16.23	7.212	A	0.9563
599.7	16.68	0.4906	A	0.9563
598.3	16.71	0.107	A	0.9563
584.1	17.12	0.6792	A	0.9563
580.5	17.23	0.575	A	0.9563
572.7	17.46	2.098	A	0.9563
571.9	17.49	16.2	A	0.9563
552.8	18.09	1.611	A	0.9563
551	18.15	1.417	A	0.9563
547.9	18.25	0.5575	A	0.9563
534.1	18.72	0.7338	A	0.9563
532	18.8	4.743	A	0.9563
526.3	19	0.204	A	0.9563
522	19.16	0.351	A	0.9563
516.3	19.37	4.269	A	0.9563
504.4	19.83	18.46	A	0.9563
486.7	20.55	0.0329	A	0.9563
486.2	20.57	13.07	A	0.9563
474.5	21.07	7.173	A	0.9563
471.4	21.22	0.0663	A	0.9563
470.2	21.27	72.81	A	0.9563
463.3	21.58	4.561	A	0.9563
460.5	21.72	1.516	A	0.9563
458.7	21.8	29.98	A	0.9563
439.1	22.78	4.224	A	0.9563
437.5	22.86	54.32	A	0.9563
435.3	22.97	15.09	A	0.9563
418.8	23.88	0.9584	A	0.9563
407.9	24.52	31.83	A	0.9563
405.9	24.64	25.32	A	0.9563
394.5	25.35	2.492	A	0.9563
364.5	27.44	0.1621	A	0.9563
361.9	27.63	4.439	A	0.9563
340.5	29.37	0.5631	A	0.9563
329.4	30.36	4.862	A	0.9563
324.8	30.79	0.6647	A	0.9563
312.7	31.98	1.215	A	0.9563
306.6	32.62	6.695	A	0.9563
304.9	32.8	49.84	A	0.9563
302	33.12	2.692	A	0.9563
300.1	33.32	1.784	A	0.9563
296.8	33.7	0.5388	A	0.9563
292.6	34.18	0.4319	A	0.9563
286.1	34.95	12.38	A	0.9563
265	37.74	0.1458	A	0.9563
251.5	39.77	3.718	A	0.9563
223.7	44.71	0.085	A	0.9563
208.3	48.01	0.6823	A	0.9563
197.9	50.53	0.0633	A	0.9563
176.5	56.66	0.0803	A	0.9563
174.3	57.38	0.3803	A	0.9563
153.5	65.16	0.5896	A	0.9563
136.7	73.17	0.6809	A	0.9563
123.4	81.03	0.1724	A	0.9563
118	84.72	0.3164	A	0.9563
110.9	90.19	0.1499	A	0.9563
109.8	91.05	0.0127	A	0.9563
108.1	92.53	0.2738	A	0.9563
104.5	95.7	1.086	A	0.9563
88.85	112.5	0.1404	A	0.9563
72.52	137.9	0.1211	A	0.9563
65.87	151.8	0.0858	A	0.9563
47.12	212.2	0.2228	A	0.9563
44.08	226.9	0.2112	A	0.9563
25.33	394.8	0.0313	A	0.9563
18.11	552.3	0.0066	A	0.9563
13.3	751.6	0.0161	A	0.9563
6.824	1465	0.0095	A	0.9563
5.578	1793	0.0017	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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