NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.171	9.233	A	0.9597
3150	3.175	3.23	A	0.9597
3144	3.18	7.163	A	0.9597
3135	3.189	13.55	A	0.9597
3133	3.192	44.72	A	0.9597
3132	3.193	19.36	A	0.9597
3127	3.198	8.88	A	0.9597
3126	3.199	24.91	A	0.9597
3126	3.199	2.587	A	0.9597
3115	3.211	0.0127	A	0.9597
3112	3.213	2.183	A	0.9597
3112	3.213	5.773	A	0.9597
3109	3.217	0.9127	A	0.9597
3108	3.218	11.85	A	0.9597
3107	3.219	10.38	A	0.9597
3106	3.22	6.508	A	0.9597
3105	3.221	1.479	A	0.9597
3103	3.223	0.2851	A	0.9597
3103	3.223	19.48	A	0.9597
3095	3.231	6.176	A	0.9597
3094	3.232	0.0462	A	0.9597
3093	3.233	4.779	A	0.9597
3093	3.233	7.78	A	0.9597
3092	3.234	5.726	A	0.9597
3091	3.236	1.265	A	0.9597
3084	3.242	5.5	A	0.9597
3083	3.243	1.434	A	0.9597
3083	3.244	0.1482	A	0.9597
3082	3.245	0.4344	A	0.9597
3082	3.245	0.5019	A	0.9597
1609	6.215	24.56	A	0.9691
1604	6.234	73.39	A	0.9691
1602	6.242	138.5	A	0.9691
1598	6.257	62.28	A	0.9691
1593	6.279	36.3	A	0.9691
1585	6.308	3.701	A	0.9691
1581	6.324	1152	A	0.9691
1573	6.357	242.9	A	0.9691
1565	6.391	43.88	A	0.9691
1561	6.407	83.22	A	0.9691
1556	6.427	167.6	A	0.9691
1553	6.437	385.5	A	0.9691
1553	6.441	25.54	A	0.9691
1543	6.48	612.6	A	0.9691
1539	6.497	615.6	A	0.9691
1530	6.534	47.57	A	0.9691
1519	6.582	8.008	A	0.9691
1513	6.608	117.1	A	0.9691
1505	6.643	19.03	A	0.9691
1499	6.67	2.581	A	0.9691
1494	6.691	46.32	A	0.9691
1490	6.711	9.779	A	0.9691
1488	6.721	34.08	A	0.9691
1475	6.778	31.54	A	0.9691
1459	6.852	72.37	A	0.9691
1455	6.874	1063	A	0.9691
1451	6.89	555.3	A	0.9691
1446	6.914	67.25	A	0.9691
1445	6.921	214.9	A	0.9691
1444	6.925	43.67	A	0.9691
1441	6.939	9.245	A	0.9691
1434	6.974	2.161	A	0.9691
1432	6.984	26.17	A	0.9691
1419	7.049	47.79	A	0.9691
1414	7.074	2.274	A	0.9691
1406	7.113	153.5	A	0.9691
1404	7.121	91.84	A	0.9691
1399	7.147	497.1	A	0.9691
1385	7.218	96.71	A	0.9691
1378	7.255	89	A	0.9691
1357	7.369	253.8	A	0.9691
1354	7.384	10.96	A	0.9691
1347	7.424	6.372	A	0.9691
1346	7.432	47.19	A	0.9691
1343	7.444	201.7	A	0.9691
1341	7.456	196.3	A	0.9691
1336	7.483	11.7	A	0.9691
1329	7.522	345.2	A	0.9691
1328	7.528	434.9	A	0.9691
1324	7.554	310.9	A	0.9691
1321	7.572	125	A	0.9691
1320	7.577	51.59	A	0.9691
1318	7.589	250.4	A	0.9691
1317	7.593	27.88	A	0.9691
1306	7.658	484.3	A	0.9691
1296	7.714	42.75	A	0.9691
1292	7.74	681	A	0.9691
1288	7.764	226.7	A	0.9691
1281	7.805	194.8	A	0.9691
1267	7.895	10.93	A	0.9691
1261	7.93	274.7	A	0.9691
1258	7.951	68.5	A	0.9691
1250	7.998	40.69	A	0.9691
1240	8.065	97.28	A	0.9691
1236	8.093	454.3	A	0.9691
1228	8.145	656.3	A	0.9691
1224	8.171	171.4	A	0.9691
1214	8.234	1.493	A	0.9691
1212	8.254	18.95	A	0.9691
1198	8.35	31.81	A	0.9691
1196	8.364	150.4	A	0.9691
1189	8.413	18.63	A	0.9691
1184	8.448	43.84	A	0.9691
1179	8.478	409.5	A	0.9691
1177	8.496	19.25	A	0.9691
1177	8.498	128.9	A	0.9691
1168	8.56	12.62	A	0.9691
1149	8.7	32.98	A	0.9691
1137	8.796	47.16	A	0.9691
1133	8.828	41.68	A	0.9691
1131	8.844	112.7	A	0.9691
1121	8.917	110.2	A	0.9691
1109	9.017	24.2	A	0.9691
1108	9.021	18.5	A	0.9691
1108	9.028	111	A	0.9691
1101	9.083	75.16	A	0.9691
1088	9.188	5.234	A	0.9691
1077	9.282	157.4	A	0.9794
1069	9.352	1.969	A	0.9794
1063	9.407	89.91	A	0.9794
1061	9.423	2.73	A	0.9794
1057	9.465	10.56	A	0.9794
1050	9.523	0.9881	A	0.9794
1049	9.534	91.94	A	0.9794
1017	9.833	284.3	A	0.9794
995.1	10.05	79.72	A	0.9794
993.3	10.07	86.06	A	0.9794
992	10.08	10.24	A	0.9794
990.8	10.09	0.3752	A	0.9794
987.8	10.12	1.371	A	0.9794
986.8	10.13	47.89	A	0.9794
985.8	10.14	0.5912	A	0.9794
985	10.15	0.24	A	0.9794
977.8	10.23	0.1956	A	0.9794
972.5	10.28	0.1776	A	0.9794
967.9	10.33	0.2565	A	0.9794
964.7	10.37	107.4	A	0.9794
947.7	10.55	1.006	A	0.9794
940.5	10.63	0.7737	A	0.9794
939.9	10.64	0.0616	A	0.9794
936.1	10.68	0.0686	A	0.9794
919.2	10.88	40.01	A	0.9794
910.2	10.99	0.0045	A	0.9794
897.5	11.14	0.2701	A	0.9794
891.2	11.22	0.5235	A	0.9794
869.4	11.5	19.02	A	0.9794
868.4	11.52	1.319	A	0.9794
867.4	11.53	7.045	A	0.9794
862	11.6	16.72	A	0.9794
858.8	11.64	0.2148	A	0.9794
856.7	11.67	0.7519	A	0.9794
853.8	11.71	1.525	A	0.9794
849.3	11.77	19.25	A	0.9794
847.6	11.8	0.7599	A	0.9794
840.7	11.89	13.3	A	0.9794
839.1	11.92	14.98	A	0.9794
833.3	12	91.98	A	0.9794
819.3	12.2	34.56	A	0.9794
811	12.33	6.603	A	0.9794
799	12.52	0.6971	A	0.9794
793.8	12.6	83.64	A	0.9794
783.8	12.76	71.32	A	0.9794
772.6	12.94	9.61	A	0.9794
764.3	13.08	13.47	A	0.9794
763.6	13.1	10.26	A	0.9794
760.4	13.15	26.5	A	0.9794
758.5	13.18	0.5505	A	0.9794
755.1	13.24	90.22	A	0.9794
744.9	13.42	14.12	A	0.9794
741.4	13.49	32.46	A	0.9794
738.4	13.54	23.39	A	0.9794
736.7	13.57	91.42	A	0.9794
727.9	13.74	165.1	A	0.9794
721.5	13.86	4.907	A	0.9794
718.3	13.92	2.004	A	0.9794
715.5	13.98	2.408	A	0.9794
714.4	14	1.841	A	0.9794
713.1	14.02	2.488	A	0.9794
711.5	14.05	8.526	A	0.9794
697.2	14.34	0.0438	A	0.9794
691.6	14.46	187	A	0.9794
687.8	14.54	0.5102	A	0.9794
683.8	14.62	17.84	A	0.9794
678.1	14.75	7.682	A	0.9794
673.8	14.84	179.4	A	0.9794
661.8	15.11	11.7	A	0.9794
657.6	15.21	0.8605	A	0.9794
644.6	15.51	1.747	A	0.9794
635.7	15.73	26.58	A	0.9794
632.2	15.82	2.783	A	0.9794
629.2	15.89	6.8	A	0.9794
618.7	16.16	11.52	A	0.9794
613.5	16.3	27.33	A	0.9794
611.4	16.35	9.43	A	0.9794
603.1	16.58	39.76	A	0.9794
595.6	16.79	46.27	A	0.9794
589.6	16.96	2.854	A	0.9794
584.2	17.12	1.106	A	0.9794
581.9	17.19	2.07	A	0.9794
563.7	17.74	13.33	A	0.9794
549.3	18.2	12.77	A	0.9794
543.5	18.4	3.237	A	0.9794
534.7	18.7	2.606	A	0.9794
522.6	19.13	2.627	A	0.9794
519.7	19.24	22.35	A	0.9794
519.4	19.25	26.21	A	0.9794
514.7	19.43	11.24	A	0.9794
509.8	19.61	1.289	A	0.9794
499.1	20.03	1.489	A	0.9794
497.6	20.1	5.565	A	0.9794
479.6	20.85	0.3835	A	0.9794
476.4	20.99	1.699	A	0.9794
469.7	21.29	2.352	A	0.9794
466.7	21.43	1.256	A	0.9794
449.1	22.27	1.394	A	0.9794
446.1	22.42	13.57	A	0.9794
442.8	22.59	6.598	A	0.9794
439	22.78	0.1768	A	0.9794
437.4	22.86	3.509	A	0.9794
422.8	23.65	22.25	A	0.9794
419.3	23.85	25.39	A	0.9794
416.9	23.99	1.19	A	0.9794
406	24.63	1.413	A	0.9794
402.4	24.85	43.03	A	0.9794
390	25.64	1.935	A	0.9794
382.6	26.14	2.049	A	0.9794
364.8	27.41	0.3463	A	0.9794
346.5	28.86	0.6132	A	0.9794
339.8	29.43	0.2362	A	0.9794
327.2	30.57	4.836	A	0.9794
312.8	31.97	0.4971	A	0.9794
305.5	32.73	3.28	A	0.9794
300.8	33.24	3.146	A	0.9794
294.6	33.95	0.081	A	0.9794
292.6	34.17	36.04	A	0.9794
263.1	38	7.787	A	0.9794
260.3	38.42	56.97	A	0.9794
254.3	39.32	7.114	A	0.9794
236.5	42.28	1.707	A	0.9794
229.6	43.56	2.322	A	0.9794
206.1	48.52	0.9817	A	0.9794
195.4	51.17	0.8641	A	0.9794
185.2	53.99	0.1728	A	0.9794
179.7	55.64	1.048	A	0.9794
158	63.27	18.7	A	0.9794
151.3	66.1	0.9256	A	0.9794
139.8	71.51	3.32	A	0.9794
131.3	76.16	2.839	A	0.9794
118.3	84.52	0.3527	A	0.9794
116.1	86.11	0.0519	A	0.9794
110	90.9	1.054	A	0.9794
101.1	98.95	1.184	A	0.9794
82.42	121.3	0.8002	A	0.9794
77.13	129.7	0.4995	A	0.9794
67.94	147.2	0.0313	A	0.9794
58.82	170	0.3701	A	0.9794
51.09	195.7	0.8258	A	0.9794
42.63	234.6	0.6679	A	0.9794
37.48	266.8	0.6559	A	0.9794
30.34	329.6	0.1868	A	0.9794
25.03	399.5	0.1249	A	0.9794
12.85	778.1	0.1246	A	0.9794
7.641	1309	0.0169	A	0.9794
5.397	1853	0.1322	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