NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3142	3.182	8.423	A	0.9597
3132	3.192	16.28	A	0.9597
3123	3.202	16.08	A	0.9597
3113	3.213	47.4	A	0.9597
3112	3.213	43.16	A	0.9597
3111	3.215	33.4	A	0.9597
3111	3.215	33.01	A	0.9597
3110	3.216	27.01	A	0.9597
3109	3.216	21.44	A	0.9597
3098	3.228	10.16	A	0.9597
3095	3.231	0.4023	A	0.9597
3094	3.232	6.354	A	0.9597
3093	3.233	10.47	A	0.9597
3092	3.234	1.12	A	0.9597
3091	3.235	6.176	A	0.9597
3090	3.237	7.081	A	0.9597
3089	3.237	1.113	A	0.9597
3088	3.238	0.3009	A	0.9597
3083	3.243	8.342	A	0.9597
3073	3.254	44.21	A	0.9597
3073	3.254	27.49	A	0.9597
3064	3.263	41.22	A	0.9597
3064	3.264	31.1	A	0.9597
3063	3.264	26.43	A	0.9597
3063	3.265	8.248	A	0.9597
3062	3.265	0.3913	A	0.9597
3059	3.269	0.4493	A	0.9597
3059	3.269	0.8668	A	0.9597
1615	6.191	0.7597	A	0.9691
1615	6.192	0.2065	A	0.9691
1613	6.199	3.901	A	0.9691
1605	6.231	0.1856	A	0.9691
1604	6.235	0.3572	A	0.9691
1602	6.24	14.2	A	0.9691
1599	6.253	2.235	A	0.9691
1599	6.254	11.11	A	0.9691
1598	6.257	11.05	A	0.9691
1597	6.263	1.066	A	0.9691
1591	6.284	5.706	A	0.9691
1591	6.287	7.742	A	0.9691
1586	6.303	9.241	A	0.9691
1584	6.314	7.931	A	0.9691
1581	6.327	0.1381	A	0.9691
1575	6.351	1.831	A	0.9691
1556	6.429	11.29	A	0.9691
1547	6.465	8.107	A	0.9691
1539	6.496	2.691	A	0.9691
1516	6.595	1.604	A	0.9691
1503	6.653	4.756	A	0.9691
1496	6.682	19.61	A	0.9691
1494	6.696	4.615	A	0.9691
1493	6.698	2.375	A	0.9691
1484	6.738	12.92	A	0.9691
1482	6.746	1.297	A	0.9691
1475	6.78	16.14	A	0.9691
1470	6.801	2.387	A	0.9691
1458	6.858	3.647	A	0.9691
1456	6.867	15.52	A	0.9691
1450	6.896	16.26	A	0.9691
1442	6.934	28.8	A	0.9691
1431	6.986	11.38	A	0.9691
1417	7.057	1.76	A	0.9691
1411	7.087	47.66	A	0.9691
1396	7.164	19.58	A	0.9691
1395	7.17	0.1544	A	0.9691
1387	7.209	16.87	A	0.9691
1373	7.284	18.52	A	0.9691
1369	7.307	33.47	A	0.9691
1360	7.351	2.117	A	0.9691
1353	7.391	3.283	A	0.9691
1344	7.443	3.531	A	0.9691
1342	7.45	4.095	A	0.9691
1342	7.453	0.8249	A	0.9691
1337	7.478	0.0914	A	0.9691
1334	7.494	0.0713	A	0.9691
1332	7.51	0.3565	A	0.9691
1328	7.529	2.998	A	0.9691
1325	7.549	0.4994	A	0.9691
1321	7.572	0.0824	A	0.9691
1320	7.578	0.904	A	0.9691
1313	7.618	0.2813	A	0.9691
1310	7.636	1.123	A	0.9691
1303	7.677	0.4969	A	0.9691
1294	7.727	2.782	A	0.9691
1291	7.746	6.774	A	0.9691
1282	7.799	4.635	A	0.9691
1275	7.842	3.281	A	0.9691
1266	7.899	0.9587	A	0.9691
1265	7.908	0.7929	A	0.9691
1263	7.92	2.075	A	0.9691
1261	7.931	2.298	A	0.9691
1253	7.981	9.079	A	0.9691
1243	8.043	0.3545	A	0.9691
1238	8.078	1.252	A	0.9691
1231	8.124	1.77	A	0.9691
1223	8.175	2.712	A	0.9691
1215	8.231	2.158	A	0.9691
1209	8.273	1.945	A	0.9691
1207	8.288	0.7965	A	0.9691
1196	8.358	0.0719	A	0.9691
1194	8.374	0.1022	A	0.9691
1174	8.518	1.028	A	0.9691
1171	8.543	1.221	A	0.9691
1164	8.589	0.4765	A	0.9691
1157	8.641	0.7907	A	0.9691
1153	8.67	0.3557	A	0.9691
1146	8.722	0.9528	A	0.9691
1131	8.842	2.407	A	0.9691
1122	8.916	3.649	A	0.9691
1121	8.922	5.091	A	0.9691
1115	8.972	2.336	A	0.9691
1113	8.981	0.1292	A	0.9691
1105	9.052	0.1101	A	0.9691
1098	9.11	0.3858	A	0.9691
1093	9.149	0.2887	A	0.9691
1085	9.218	0.2287	A	0.9794
1081	9.249	3.642	A	0.9691
1073	9.316	0.243	A	0.9794
1068	9.363	7.951	A	0.9794
1060	9.434	1.616	A	0.9794
1051	9.511	1.846	A	0.9794
1027	9.741	0.6362	A	0.9794
1008	9.917	0.2842	A	0.9794
1006	9.939	0.1634	A	0.9794
997.8	10.02	1.511	A	0.9794
990.9	10.09	0.03	A	0.9794
957.7	10.44	0.0153	A	0.9794
956.5	10.45	0.0176	A	0.9794
946.2	10.57	0.6463	A	0.9794
944.6	10.59	0.2772	A	0.9794
941.4	10.62	0.6463	A	0.9794
939.8	10.64	0.0361	A	0.9794
936.2	10.68	0.0822	A	0.9794
933.4	10.71	0.1538	A	0.9794
920.5	10.86	0.0873	A	0.9794
914	10.94	1.017	A	0.9794
900.1	11.11	0.8735	A	0.9794
883.4	11.32	1.602	A	0.9794
882	11.34	0.3117	A	0.9794
877.7	11.39	0.0759	A	0.9794
871.7	11.47	0.9415	A	0.9794
870.4	11.49	0.2917	A	0.9794
863.6	11.58	0.6531	A	0.9794
858.6	11.65	0.8148	A	0.9794
853.2	11.72	2.535	A	0.9794
851.9	11.74	4.805	A	0.9794
846.3	11.82	0.9782	A	0.9794
845.5	11.83	0.9161	A	0.9794
843.6	11.85	2.091	A	0.9794
836.6	11.95	14.71	A	0.9794
834.3	11.99	6.327	A	0.9794
821.9	12.17	0.9186	A	0.9794
811.4	12.32	0.069	A	0.9794
804.7	12.43	3.518	A	0.9794
803.6	12.44	1.08	A	0.9794
803.4	12.45	3.82	A	0.9794
797.5	12.54	5.971	A	0.9794
796.5	12.56	0.7128	A	0.9794
785.8	12.73	44.22	A	0.9794
780.5	12.81	79.66	A	0.9794
764.6	13.08	11.01	A	0.9794
758.6	13.18	1.711	A	0.9794
754.4	13.26	40.02	A	0.9794
750.5	13.32	45.29	A	0.9794
750	13.33	16.14	A	0.9794
746.3	13.4	5.351	A	0.9794
744	13.44	29.74	A	0.9794
740.4	13.51	7.132	A	0.9794
735.4	13.6	0.3035	A	0.9794
734	13.62	0.663	A	0.9794
730.7	13.69	0.231	A	0.9794
725.3	13.79	0.5068	A	0.9794
722.9	13.83	0.0746	A	0.9794
713.9	14.01	0.3817	A	0.9794
708.8	14.11	1.433	A	0.9794
707	14.15	1.274	A	0.9794
695.4	14.38	0.8357	A	0.9794
693.7	14.42	2.045	A	0.9794
690.9	14.47	0.0493	A	0.9794
671.6	14.89	0.0352	A	0.9794
661	15.13	0.1494	A	0.9794
658.6	15.18	0.6936	A	0.9794
643.7	15.54	0.3988	A	0.9794
639.5	15.64	6.734	A	0.9794
635.2	15.74	2.559	A	0.9794
626.5	15.96	1.153	A	0.9794
623.1	16.05	1.992	A	0.9794
618.4	16.17	1.346	A	0.9794
618	16.18	6.223	A	0.9794
616.2	16.23	2.951	A	0.9794
610.5	16.38	0.2747	A	0.9794
598.6	16.7	0.1339	A	0.9794
596.1	16.78	0.099	A	0.9794
591.3	16.91	0.2791	A	0.9794
581	17.21	0.1627	A	0.9794
564.3	17.72	4.89	A	0.9794
556.9	17.96	0.6612	A	0.9794
553.3	18.07	6.525	A	0.9794
549.2	18.21	3.838	A	0.9794
538	18.59	1.42	A	0.9794
534.3	18.71	4.053	A	0.9794
529	18.9	0.5939	A	0.9794
522.7	19.13	0.5231	A	0.9794
517.7	19.32	2.324	A	0.9794
507.5	19.71	6.665	A	0.9794
494.3	20.23	0.6019	A	0.9794
491.1	20.36	0.1419	A	0.9794
479.8	20.84	0.5703	A	0.9794
476.1	21	0.4519	A	0.9794
471.8	21.2	0.5397	A	0.9794
468.5	21.35	1.788	A	0.9794
462.2	21.64	0.8738	A	0.9794
460.3	21.72	0.6357	A	0.9794
442.9	22.58	1.593	A	0.9794
441.8	22.63	0.1153	A	0.9794
435.6	22.96	0.5552	A	0.9794
421.8	23.71	0.2628	A	0.9794
418.3	23.9	0.9635	A	0.9794
407.2	24.56	0.3768	A	0.9794
406.1	24.62	0.879	A	0.9794
376.8	26.54	0.7752	A	0.9794
373	26.81	0.9221	A	0.9794
343.3	29.13	0.012	A	0.9794
332.3	30.1	0.3008	A	0.9794
330.1	30.29	0.3695	A	0.9794
323.9	30.88	0.1766	A	0.9794
313.2	31.93	0.054	A	0.9794
311.8	32.08	0.1008	A	0.9794
310.9	32.17	0.4554	A	0.9794
307.9	32.48	0.1401	A	0.9794
300.8	33.25	0.1847	A	0.9794
294.9	33.91	0.2519	A	0.9794
293.9	34.02	0.0786	A	0.9794
268.6	37.23	0.1489	A	0.9794
254.3	39.32	0.3403	A	0.9794
229.5	43.58	0.0269	A	0.9794
209.6	47.7	0.1123	A	0.9794
202.5	49.39	0.0343	A	0.9794
191.8	52.15	0.3529	A	0.9794
175.3	57.04	0.0651	A	0.9794
145.1	68.9	0.0125	A	0.9794
140.4	71.24	0.0507	A	0.9794
133.8	74.75	0.5852	A	0.9794
125	80.02	0.2856	A	0.9794
120.9	82.72	1.36	A	0.9794
114.9	87.02	0.2184	A	0.9794
111.6	89.58	0.5453	A	0.9794
107.5	93.06	0.4533	A	0.9794
89.61	111.6	0.2057	A	0.9794
72.34	138.2	0.1492	A	0.9794
65.92	151.7	0.0418	A	0.9794
49.72	201.1	0.2547	A	0.9794
41.64	240.2	0.0277	A	0.9794
23.85	419.3	0.0702	A	0.9794
22.04	453.6	0.0067	A	0.9794
14.26	701.5	0.0075	A	0.9794
8.826	1133	0.0046	A	0.9794
6.971	1435	0.0003	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