NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.172	4.657	A	0.9597
3151	3.174	19.74	A	0.9597
3129	3.196	51.62	A	0.9597
3124	3.201	37.07	A	0.9597
3123	3.202	57.55	A	0.9597
3122	3.203	12.42	A	0.9597
3119	3.206	19.69	A	0.9597
3119	3.206	53.39	A	0.9597
3108	3.218	4.514	A	0.9597
3108	3.218	0.2884	A	0.9597
3105	3.22	0.1911	A	0.9597
3104	3.222	0.7209	A	0.9597
3101	3.225	8.425	A	0.9597
3100	3.226	18.36	A	0.9597
3100	3.226	1.625	A	0.9597
3098	3.228	3.249	A	0.9597
3098	3.228	0.9239	A	0.9597
3097	3.229	5.871	A	0.9597
3085	3.241	26.96	A	0.9597
3084	3.242	27.43	A	0.9597
3080	3.247	11.12	A	0.9597
3080	3.247	15.41	A	0.9597
3078	3.249	27.84	A	0.9597
3077	3.25	2.33	A	0.9597
3073	3.254	0.327	A	0.9597
3072	3.256	0.1408	A	0.9597
1612	6.205	27.68	A	0.9691
1611	6.208	12.17	A	0.9691
1604	6.233	81.97	A	0.9691
1596	6.266	169.8	A	0.9691
1595	6.269	19.54	A	0.9691
1592	6.281	151.8	A	0.9691
1590	6.29	38.03	A	0.9691
1586	6.304	45.01	A	0.9691
1584	6.315	23.31	A	0.9691
1582	6.322	2310	A	0.9691
1574	6.353	329.3	A	0.9691
1573	6.359	6.422	A	0.9691
1567	6.38	717.2	A	0.9691
1565	6.389	85.19	A	0.9691
1545	6.473	10.91	A	0.9691
1540	6.493	112.9	A	0.9691
1536	6.509	71.75	A	0.9691
1526	6.555	2.703	A	0.9691
1511	6.619	21.37	A	0.9691
1509	6.625	195.2	A	0.9691
1497	6.679	125.1	A	0.9691
1497	6.682	0.6936	A	0.9691
1491	6.708	44.48	A	0.9691
1488	6.72	0.0476	A	0.9691
1479	6.76	17.27	A	0.9691
1474	6.782	30.1	A	0.9691
1467	6.816	12.74	A	0.9691
1465	6.826	2.139	A	0.9691
1460	6.847	126.9	A	0.9691
1452	6.887	14.95	A	0.9691
1444	6.924	7.274	A	0.9691
1433	6.976	9.841	A	0.9691
1425	7.016	30.58	A	0.9691
1419	7.046	11.3	A	0.9691
1403	7.127	23.58	A	0.9691
1399	7.148	9.992	A	0.9691
1397	7.156	72.18	A	0.9691
1384	7.224	20.1	A	0.9691
1378	7.259	65.22	A	0.9691
1372	7.291	17.93	A	0.9691
1369	7.304	18.03	A	0.9691
1363	7.336	15.47	A	0.9691
1360	7.355	16.85	A	0.9691
1355	7.378	46.89	A	0.9691
1349	7.415	8.189	A	0.9691
1344	7.44	205.1	A	0.9691
1339	7.467	11.44	A	0.9691
1337	7.48	2.137	A	0.9691
1335	7.488	142.5	A	0.9691
1332	7.508	104.9	A	0.9691
1329	7.525	50.68	A	0.9691
1320	7.577	32.22	A	0.9691
1320	7.578	121.9	A	0.9691
1313	7.617	48.48	A	0.9691
1307	7.649	94.48	A	0.9691
1304	7.666	112.6	A	0.9691
1294	7.725	27.94	A	0.9691
1277	7.833	262.6	A	0.9691
1274	7.848	218.2	A	0.9691
1266	7.898	218.3	A	0.9691
1260	7.938	45.82	A	0.9691
1258	7.949	300.2	A	0.9691
1253	7.979	84.2	A	0.9691
1250	8.003	576	A	0.9691
1244	8.036	224.9	A	0.9691
1240	8.063	1162	A	0.9691
1238	8.076	1.532	A	0.9691
1232	8.12	368.1	A	0.9691
1216	8.221	12.09	A	0.9691
1211	8.255	197.9	A	0.9691
1208	8.277	5.247	A	0.9691
1193	8.383	17.44	A	0.9691
1183	8.45	41.48	A	0.9691
1175	8.507	27.38	A	0.9691
1175	8.511	23.98	A	0.9691
1172	8.536	0.7328	A	0.9691
1163	8.6	0.167	A	0.9691
1146	8.728	10.24	A	0.9691
1137	8.798	39.82	A	0.9691
1127	8.874	119	A	0.9691
1117	8.953	94.58	A	0.9691
1111	8.999	47.35	A	0.9691
1111	9.004	0.5604	A	0.9691
1105	9.051	84.36	A	0.9691
1100	9.088	4.847	A	0.9691
1094	9.145	0.5661	A	0.9691
1085	9.214	1.865	A	0.9794
1072	9.331	81.84	A	0.9794
1070	9.346	0.5634	A	0.9794
1064	9.4	39.94	A	0.9794
1056	9.469	8.741	A	0.9794
1042	9.601	46.31	A	0.9794
1031	9.701	5.301	A	0.9794
1003	9.974	2.332	A	0.9794
1001	9.99	4.632	A	0.9794
989.3	10.11	0.5654	A	0.9794
977	10.24	0.0328	A	0.9794
973.4	10.27	0.0498	A	0.9794
961.7	10.4	0.0148	A	0.9794
961.1	10.41	0.119	A	0.9794
959	10.43	0.1008	A	0.9794
952	10.5	0.0081	A	0.9794
943.4	10.6	3.798	A	0.9794
937	10.67	0.1253	A	0.9794
928.7	10.77	0.1071	A	0.9794
926.6	10.79	0.5615	A	0.9794
915.5	10.92	0.3263	A	0.9794
910.9	10.98	14	A	0.9794
891.8	11.21	0.0274	A	0.9794
889.6	11.24	0.33	A	0.9794
884.9	11.3	11.16	A	0.9794
882.5	11.33	0.0315	A	0.9794
876	11.42	0.1756	A	0.9794
872.5	11.46	0.1883	A	0.9794
857.1	11.67	17.62	A	0.9794
853.3	11.72	1.175	A	0.9794
852.4	11.73	0.0444	A	0.9794
850	11.76	33.39	A	0.9794
826.1	12.11	7.243	A	0.9794
820.6	12.19	30.71	A	0.9794
806.1	12.41	2.068	A	0.9794
803.6	12.44	14.58	A	0.9794
802.9	12.46	14.31	A	0.9794
799.4	12.51	12.99	A	0.9794
798.6	12.52	10.74	A	0.9794
795.5	12.57	0.0079	A	0.9794
790.2	12.66	48.11	A	0.9794
788	12.69	31.67	A	0.9794
786.5	12.71	35.2	A	0.9794
764.3	13.08	6.607	A	0.9794
758.8	13.18	53.44	A	0.9794
757.7	13.2	32.01	A	0.9794
744.6	13.43	23.62	A	0.9794
744.1	13.44	3.187	A	0.9794
742	13.48	20.23	A	0.9794
730.7	13.69	6.457	A	0.9794
727.3	13.75	0.2498	A	0.9794
727	13.75	0.5809	A	0.9794
722.7	13.84	2.762	A	0.9794
720.8	13.87	40.74	A	0.9794
715.7	13.97	2.586	A	0.9794
712.9	14.03	1.601	A	0.9794
708	14.12	0.737	A	0.9794
691.6	14.46	1.001	A	0.9794
688.9	14.51	3.625	A	0.9794
682.9	14.64	2.381	A	0.9794
680.6	14.69	0.655	A	0.9794
675.9	14.79	1.182	A	0.9794
665.8	15.02	0.3064	A	0.9794
662.5	15.09	2.784	A	0.9794
657.5	15.21	3.956	A	0.9794
643.4	15.54	0.1529	A	0.9794
635	15.75	0.5912	A	0.9794
629.3	15.89	12.96	A	0.9794
627.5	15.94	82.58	A	0.9794
621.1	16.1	2.073	A	0.9794
616.2	16.23	0.3366	A	0.9794
615.4	16.25	0.5921	A	0.9794
610.6	16.38	0.7464	A	0.9794
609.2	16.41	0.7427	A	0.9794
601.8	16.62	0.6016	A	0.9794
590.8	16.93	0.8139	A	0.9794
582.5	17.17	0.3642	A	0.9794
573.1	17.45	8.436	A	0.9794
570.7	17.52	0.0784	A	0.9794
561.9	17.8	1.268	A	0.9794
556	17.99	3.726	A	0.9794
550.1	18.18	5.232	A	0.9794
542.6	18.43	1.063	A	0.9794
539.3	18.54	0.3234	A	0.9794
527.9	18.94	0.6918	A	0.9794
523.4	19.11	0.3818	A	0.9794
519.7	19.24	0.392	A	0.9794
510.5	19.59	2.743	A	0.9794
499.3	20.03	0.6711	A	0.9794
489.1	20.44	1.484	A	0.9794
486.2	20.57	0.8775	A	0.9794
483.2	20.7	0.2318	A	0.9794
474.6	21.07	0.083	A	0.9794
466.8	21.42	0.5962	A	0.9794
462.9	21.6	0.3065	A	0.9794
458.9	21.79	9.421	A	0.9794
452.3	22.11	0.6592	A	0.9794
440.6	22.7	0.3682	A	0.9794
435.8	22.95	2.357	A	0.9794
422	23.7	5.27	A	0.9794
409.3	24.43	1.635	A	0.9794
404.9	24.7	0.5304	A	0.9794
388.3	25.75	2.552	A	0.9794
383	26.11	0.7848	A	0.9794
365.4	27.37	0.8794	A	0.9794
344.3	29.05	0.2915	A	0.9794
341.6	29.27	4.766	A	0.9794
337.1	29.67	14.8	A	0.9794
330.4	30.26	0.5804	A	0.9794
325.5	30.73	5.616	A	0.9794
311.8	32.08	0.5974	A	0.9794
299.5	33.39	5.301	A	0.9794
298.4	33.52	17.67	A	0.9794
294.1	34	2.243	A	0.9794
285	35.09	0.5159	A	0.9794
277.9	35.98	0.0469	A	0.9794
266.4	37.53	0.0564	A	0.9794
250.2	39.97	0.2264	A	0.9794
230.5	43.38	0.4932	A	0.9794
228.5	43.76	10.49	A	0.9794
203.1	49.25	0.0509	A	0.9794
182.9	54.69	0.8449	A	0.9794
172.9	57.85	0.4197	A	0.9794
158.5	63.11	0.7435	A	0.9794
139.9	71.48	0.0735	A	0.9794
133.2	75.09	0.0699	A	0.9794
126.5	79.04	1.179	A	0.9794
123.4	81.04	0.6096	A	0.9794
119.7	83.51	1.494	A	0.9794
109.8	91.05	0.4068	A	0.9794
84.92	117.8	0.1986	A	0.9794
77.94	128.3	0.4137	A	0.9794
70.38	142.1	0.3233	A	0.9794
64.04	156.1	0.6413	A	0.9794
52.2	191.6	0.5877	A	0.9794
34.09	293.4	0.0372	A	0.9794
23.23	430.5	0.084	A	0.9794
12.16	822.2	0.0009	A	0.9794
9.97	1003	0.0284	A	0.9794
5.973	1674	0.0049	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