NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.174	1.492	A	0.9597
3148	3.177	3.325	A	0.9597
3138	3.187	15.43	A	0.9597
3134	3.191	2.017	A	0.9597
3131	3.194	7.445	A	0.9597
3130	3.195	6.096	A	0.9597
3127	3.198	39.22	A	0.9597
3126	3.199	11.92	A	0.9597
3118	3.207	1.31	A	0.9597
3115	3.211	3.796	A	0.9597
3111	3.215	4.1	A	0.9597
3110	3.215	1.307	A	0.9597
3109	3.216	4.017	A	0.9597
3108	3.218	2.117	A	0.9597
3107	3.219	12.16	A	0.9597
3106	3.22	2.121	A	0.9597
3102	3.224	12.3	A	0.9597
3096	3.23	3.599	A	0.9597
3095	3.231	2.676	A	0.9597
3094	3.232	3.046	A	0.9597
3093	3.233	1.187	A	0.9597
3092	3.234	0.061	A	0.9597
3089	3.238	1.719	A	0.9597
3085	3.242	0.0685	A	0.9597
3085	3.242	1.52	A	0.9597
3084	3.243	0.2069	A	0.9597
1603	6.237	98.65	A	0.9691
1601	6.248	126.8	A	0.9691
1600	6.252	201.6	A	0.9691
1593	6.277	111.1	A	0.9691
1576	6.345	4.453	A	0.9691
1571	6.363	23.88	A	0.9691
1570	6.369	104.7	A	0.9691
1567	6.381	164.9	A	0.9691
1563	6.398	106.7	A	0.9691
1559	6.413	563.5	A	0.9691
1556	6.425	263.8	A	0.9691
1552	6.443	1189	A	0.9691
1532	6.526	8.71	A	0.9691
1530	6.536	189.6	A	0.9691
1524	6.56	12.53	A	0.9691
1515	6.602	385.9	A	0.9691
1512	6.614	118.6	A	0.9691
1498	6.676	36.15	A	0.9691
1496	6.685	4.73	A	0.9691
1486	6.73	2.044	A	0.9691
1481	6.75	157	A	0.9691
1475	6.78	13.32	A	0.9691
1467	6.816	27.18	A	0.9691
1463	6.836	38.06	A	0.9691
1453	6.881	4.663	A	0.9691
1449	6.903	73.36	A	0.9691
1448	6.908	65.85	A	0.9691
1436	6.963	181.3	A	0.9691
1430	6.991	65.62	A	0.9691
1427	7.007	11.97	A	0.9691
1415	7.065	20.75	A	0.9691
1411	7.09	22.92	A	0.9691
1404	7.121	798.1	A	0.9691
1394	7.176	205.8	A	0.9691
1377	7.263	24.7	A	0.9691
1374	7.279	96.65	A	0.9691
1365	7.328	56.27	A	0.9691
1360	7.355	13.38	A	0.9691
1353	7.39	195.9	A	0.9691
1347	7.423	110	A	0.9691
1342	7.451	154.4	A	0.9691
1339	7.467	33.41	A	0.9691
1338	7.473	0.5234	A	0.9691
1336	7.486	106	A	0.9691
1327	7.536	259.9	A	0.9691
1322	7.563	107.9	A	0.9691
1320	7.577	386.8	A	0.9691
1310	7.635	56.03	A	0.9691
1308	7.643	103	A	0.9691
1303	7.676	114.4	A	0.9691
1298	7.704	188.7	A	0.9691
1287	7.77	146.1	A	0.9691
1277	7.828	216.3	A	0.9691
1264	7.912	254.2	A	0.9691
1260	7.934	3.04	A	0.9691
1256	7.959	978.8	A	0.9691
1254	7.975	63.3	A	0.9691
1245	8.029	121.1	A	0.9691
1243	8.044	38.51	A	0.9691
1241	8.06	103.4	A	0.9691
1222	8.183	0.3113	A	0.9691
1213	8.243	264.8	A	0.9691
1210	8.263	49.77	A	0.9691
1198	8.347	358.5	A	0.9691
1194	8.374	19.59	A	0.9691
1184	8.445	103.8	A	0.9691
1177	8.495	0.498	A	0.9691
1173	8.527	19.28	A	0.9691
1165	8.581	1.165	A	0.9691
1150	8.692	882.3	A	0.9691
1146	8.728	103.7	A	0.9691
1132	8.832	2.14	A	0.9691
1127	8.877	3.933	A	0.9691
1121	8.919	14.78	A	0.9691
1108	9.028	9.166	A	0.9691
1104	9.055	26.02	A	0.9691
1101	9.086	105.2	A	0.9691
1084	9.225	23.61	A	0.9691
1082	9.238	2.833	A	0.9794
1074	9.311	4.959	A	0.9794
1073	9.318	104.8	A	0.9794
1057	9.461	0.4705	A	0.9794
1055	9.48	9.636	A	0.9794
1038	9.636	133.9	A	0.9794
1022	9.781	144.7	A	0.9794
994.8	10.05	5.265	A	0.9794
993.2	10.07	0.1635	A	0.9794
992.6	10.07	56.07	A	0.9794
990.9	10.09	0.5784	A	0.9794
988.2	10.12	51.76	A	0.9794
985.9	10.14	0.3808	A	0.9794
980.4	10.2	8.693	A	0.9794
979.8	10.21	269.5	A	0.9794
974.1	10.27	0.9325	A	0.9794
969.4	10.32	0.073	A	0.9794
953.4	10.49	0.1389	A	0.9794
946.4	10.57	0.6945	A	0.9794
937.7	10.66	0.2543	A	0.9794
936.4	10.68	0.1139	A	0.9794
915.9	10.92	114.4	A	0.9794
908	11.01	0.2784	A	0.9794
900.3	11.11	0.2907	A	0.9794
897.7	11.14	0.1581	A	0.9794
891.2	11.22	8.728	A	0.9794
872.5	11.46	36.31	A	0.9794
866.3	11.54	1.429	A	0.9794
861.7	11.6	7.372	A	0.9794
855.8	11.68	0.3183	A	0.9794
852	11.74	39.28	A	0.9794
847.2	11.8	7.139	A	0.9794
843.7	11.85	31.35	A	0.9794
834	11.99	1.147	A	0.9794
813.8	12.29	7.627	A	0.9794
809.2	12.36	2.926	A	0.9794
807.9	12.38	1.154	A	0.9794
794.5	12.59	13.63	A	0.9794
788.7	12.68	48.76	A	0.9794
781.6	12.79	44.94	A	0.9794
769	13	10.44	A	0.9794
767	13.04	33.54	A	0.9794
762.8	13.11	5.015	A	0.9794
761.8	13.13	66.6	A	0.9794
754.9	13.25	124.9	A	0.9794
751.3	13.31	80.04	A	0.9794
738.9	13.53	7.333	A	0.9794
729.6	13.71	1.769	A	0.9794
723.6	13.82	5.758	A	0.9794
720.7	13.88	3.522	A	0.9794
714.2	14	3.293	A	0.9794
713.3	14.02	87.59	A	0.9794
710.3	14.08	64.69	A	0.9794
708.3	14.12	11.03	A	0.9794
704.9	14.19	15.07	A	0.9794
700.3	14.28	1.396	A	0.9794
695.1	14.39	78.55	A	0.9794
689.4	14.51	2.233	A	0.9794
678.5	14.74	3.936	A	0.9794
663.2	15.08	2.192	A	0.9794
657.2	15.22	12.09	A	0.9794
650.1	15.38	16.53	A	0.9794
640.6	15.61	30.44	A	0.9794
630.6	15.86	0.6435	A	0.9794
618.9	16.16	37.92	A	0.9794
610.9	16.37	31.15	A	0.9794
609	16.42	1.505	A	0.9794
606.9	16.48	0.3434	A	0.9794
604.8	16.54	187.4	A	0.9794
599.9	16.67	3.395	A	0.9794
596.8	16.75	20.99	A	0.9794
587.8	17.01	7.69	A	0.9794
570.4	17.53	3.34	A	0.9794
558.8	17.9	0.2365	A	0.9794
552.6	18.1	2.16	A	0.9794
541.3	18.47	6.66	A	0.9794
536.8	18.63	4.864	A	0.9794
524.1	19.08	1.333	A	0.9794
517.7	19.32	20.95	A	0.9794
514.3	19.44	0.288	A	0.9794
510.9	19.57	5.209	A	0.9794
503.1	19.88	1.312	A	0.9794
498.5	20.06	8.713	A	0.9794
488.6	20.47	0.2132	A	0.9794
475.6	21.02	5.407	A	0.9794
467.2	21.4	0.2937	A	0.9794
451.4	22.15	4.16	A	0.9794
446.6	22.39	7.178	A	0.9794
435.3	22.97	2.818	A	0.9794
432.6	23.12	5.35	A	0.9794
430.8	23.21	14.56	A	0.9794
421.8	23.71	1.438	A	0.9794
419.1	23.86	16.11	A	0.9794
409	24.45	1.937	A	0.9794
399.9	25.01	1.4	A	0.9794
384.2	26.02	3.235	A	0.9794
380.3	26.29	114.2	A	0.9794
375.3	26.64	3.269	A	0.9794
364.7	27.42	0.3076	A	0.9794
328.3	30.46	11.65	A	0.9794
320.8	31.17	0.0987	A	0.9794
315.4	31.71	0.7581	A	0.9794
310.4	32.22	10.49	A	0.9794
290.7	34.4	0.8387	A	0.9794
284.1	35.2	0.3794	A	0.9794
270.5	36.97	0.6514	A	0.9794
266.8	37.48	15.34	A	0.9794
259.9	38.47	0.8619	A	0.9794
252.5	39.6	17.78	A	0.9794
227.4	43.98	0.9398	A	0.9794
207.6	48.16	0.1343	A	0.9794
188.4	53.07	1.446	A	0.9794
185.1	54.02	1.401	A	0.9794
159.2	62.81	14.68	A	0.9794
149.1	67.06	4.514	A	0.9794
137.9	72.53	2.031	A	0.9794
130.2	76.79	1.565	A	0.9794
126.3	79.15	1.562	A	0.9794
122.7	81.52	1.188	A	0.9794
110.3	90.68	0.5248	A	0.9794
88.21	113.4	0.2119	A	0.9794
68.12	146.8	0.0462	A	0.9794
66.11	151.3	0.1375	A	0.9794
59.61	167.8	1.121	A	0.9794
51.96	192.5	0.6431	A	0.9794
37.65	265.6	0.3813	A	0.9794
31.06	322	0.5183	A	0.9794
16.89	592.1	0.0494	A	0.9794
11.44	874.4	0.0651	A	0.9794
8.724	1146	0.0532	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