NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3151	3.174	14.45	A	0.9597
3148	3.177	29.17	A	0.9597
3147	3.178	11.82	A	0.9597
3127	3.198	3.409	A	0.9597
3126	3.199	105.7	A	0.9597
3126	3.199	48.79	A	0.9597
3121	3.205	49.97	A	0.9597
3119	3.206	166.6	A	0.9597
3118	3.207	21.76	A	0.9597
3110	3.216	0.7819	A	0.9597
3107	3.219	14.76	A	0.9597
3106	3.22	0.248	A	0.9597
3101	3.225	14.2	A	0.9597
3100	3.226	11.98	A	0.9597
3100	3.226	15.6	A	0.9597
3099	3.227	0.3529	A	0.9597
3099	3.227	6.822	A	0.9597
3097	3.229	12.85	A	0.9597
3095	3.231	6.312	A	0.9597
3094	3.232	13.78	A	0.9597
3086	3.24	39.62	A	0.9597
3083	3.243	20.52	A	0.9597
3083	3.244	47.74	A	0.9597
3079	3.247	30.96	A	0.9597
3078	3.248	23.63	A	0.9597
3077	3.25	3.702	A	0.9597
3074	3.253	0.4021	A	0.9597
3073	3.254	11.75	A	0.9597
3071	3.256	3.561	A	0.9597
3070	3.257	0.5301	A	0.9597
1614	6.196	9.969	A	0.9691
1611	6.206	6.223	A	0.9691
1610	6.212	45.44	A	0.9691
1602	6.243	25.11	A	0.9691
1599	6.252	5.052	A	0.9691
1592	6.282	896.4	A	0.9691
1588	6.296	62.96	A	0.9691
1585	6.309	1175	A	0.9691
1580	6.329	18	A	0.9691
1577	6.342	1205	A	0.9691
1575	6.348	415.3	A	0.9691
1574	6.352	2254	A	0.9691
1571	6.367	359	A	0.9691
1566	6.386	735.3	A	0.9691
1562	6.402	392	A	0.9691
1545	6.472	88.36	A	0.9691
1540	6.496	27.82	A	0.9691
1535	6.514	149.3	A	0.9691
1510	6.624	140.7	A	0.9691
1504	6.648	2.676	A	0.9691
1496	6.683	74.3	A	0.9691
1494	6.693	101.8	A	0.9691
1491	6.708	62.76	A	0.9691
1488	6.722	65.9	A	0.9691
1481	6.752	734.5	A	0.9691
1475	6.779	39.76	A	0.9691
1473	6.79	229.9	A	0.9691
1471	6.799	419.6	A	0.9691
1458	6.86	121.6	A	0.9691
1455	6.875	23.49	A	0.9691
1449	6.902	18.89	A	0.9691
1441	6.94	21.04	A	0.9691
1439	6.949	15.66	A	0.9691
1428	7.001	21.18	A	0.9691
1425	7.019	4.911	A	0.9691
1409	7.096	4.988	A	0.9691
1401	7.137	22.07	A	0.9691
1397	7.16	86.38	A	0.9691
1375	7.271	158.1	A	0.9691
1374	7.278	98.43	A	0.9691
1358	7.366	42.37	A	0.9691
1352	7.394	32.26	A	0.9691
1350	7.41	49.28	A	0.9691
1347	7.424	163	A	0.9691
1342	7.452	70.72	A	0.9691
1339	7.47	193.5	A	0.9691
1336	7.482	232.6	A	0.9691
1335	7.491	155.5	A	0.9691
1326	7.54	81.33	A	0.9691
1324	7.553	94.84	A	0.9691
1319	7.583	29.46	A	0.9691
1314	7.611	7.752	A	0.9691
1308	7.644	51.68	A	0.9691
1307	7.65	284.1	A	0.9691
1302	7.679	165.5	A	0.9691
1297	7.709	19.29	A	0.9691
1290	7.751	6.768	A	0.9691
1285	7.779	377.4	A	0.9691
1276	7.836	3.482	A	0.9691
1271	7.866	1.22	A	0.9691
1264	7.912	59.96	A	0.9691
1261	7.927	733.1	A	0.9691
1256	7.959	593.7	A	0.9691
1254	7.975	149.5	A	0.9691
1252	7.989	202	A	0.9691
1240	8.061	214.1	A	0.9691
1240	8.066	16.36	A	0.9691
1235	8.099	3853	A	0.9691
1222	8.185	18.87	A	0.9691
1214	8.239	3.745	A	0.9691
1209	8.273	4.767	A	0.9691
1198	8.345	180.2	A	0.9691
1197	8.354	150.1	A	0.9691
1191	8.395	30.59	A	0.9691
1176	8.506	45.68	A	0.9691
1175	8.512	2.698	A	0.9691
1174	8.52	54.92	A	0.9691
1161	8.61	17.93	A	0.9691
1150	8.698	9.212	A	0.9691
1147	8.718	1.532	A	0.9691
1123	8.906	148.7	A	0.9691
1120	8.926	54.96	A	0.9691
1117	8.954	25.64	A	0.9691
1110	9.005	299.7	A	0.9691
1107	9.034	201.2	A	0.9691
1104	9.06	2.352	A	0.9691
1092	9.159	3.271	A	0.9691
1086	9.212	8.249	A	0.9794
1080	9.261	1.587	A	0.9794
1072	9.325	50.14	A	0.9794
1071	9.341	1.879	A	0.9794
1067	9.369	3.913	A	0.9794
1060	9.433	32.49	A	0.9794
1053	9.5	9.42	A	0.9794
1028	9.724	83.99	A	0.9794
1003	9.967	33.1	A	0.9794
1001	9.986	0.3947	A	0.9794
995.2	10.05	9.894	A	0.9794
991.5	10.09	12.75	A	0.9794
990.3	10.1	5.243	A	0.9794
977.2	10.23	0.0631	A	0.9794
973.6	10.27	0.0105	A	0.9794
970.7	10.3	0.016	A	0.9794
961.7	10.4	0.0845	A	0.9794
955.2	10.47	0.133	A	0.9794
952.3	10.5	0.1669	A	0.9794
951.9	10.5	0.0327	A	0.9794
937.5	10.67	0.078	A	0.9794
931	10.74	5.769	A	0.9794
927.1	10.79	0.0672	A	0.9794
925.7	10.8	1.228	A	0.9794
915.5	10.92	0.1103	A	0.9794
892.1	11.21	0.5504	A	0.9794
890.8	11.23	14.66	A	0.9794
889.5	11.24	1.541	A	0.9794
883.6	11.32	0.5463	A	0.9794
876.6	11.41	0.8769	A	0.9794
857.9	11.66	0.125	A	0.9794
855.7	11.69	1.704	A	0.9794
851.5	11.74	8.675	A	0.9794
851.4	11.75	3.799	A	0.9794
847.8	11.79	9.873	A	0.9794
844.6	11.84	11.95	A	0.9794
842.7	11.87	82.09	A	0.9794
828.7	12.07	26.66	A	0.9794
815.9	12.26	8.527	A	0.9794
813.4	12.29	5.571	A	0.9794
808.9	12.36	5.516	A	0.9794
807.9	12.38	4.62	A	0.9794
799.1	12.51	0.0573	A	0.9794
792.7	12.62	24.19	A	0.9794
786.4	12.72	29.57	A	0.9794
785.9	12.72	23.79	A	0.9794
782.2	12.78	2.892	A	0.9794
771.7	12.96	180.3	A	0.9794
761.8	13.13	17.03	A	0.9794
758.5	13.18	37.33	A	0.9794
756.2	13.22	29.27	A	0.9794
755	13.25	85.79	A	0.9794
748	13.37	16.18	A	0.9794
746.3	13.4	12.04	A	0.9794
744.6	13.43	10.74	A	0.9794
743	13.46	6.215	A	0.9794
733	13.64	4.129	A	0.9794
728	13.74	0.5603	A	0.9794
721.9	13.85	73.04	A	0.9794
717.6	13.93	23.52	A	0.9794
712.7	14.03	0.7113	A	0.9794
706.8	14.15	1.483	A	0.9794
700	14.29	3.455	A	0.9794
697.7	14.33	2.763	A	0.9794
692.7	14.44	4.928	A	0.9794
687.7	14.54	0.5566	A	0.9794
677.9	14.75	6.018	A	0.9794
663.5	15.07	14.61	A	0.9794
661.8	15.11	10.44	A	0.9794
657.2	15.22	7.292	A	0.9794
650.9	15.36	226.8	A	0.9794
636	15.72	66.03	A	0.9794
628.7	15.91	2.608	A	0.9794
625.9	15.98	0.3601	A	0.9794
620.6	16.11	21.66	A	0.9794
616.6	16.22	8.116	A	0.9794
611.9	16.34	0.2359	A	0.9794
607.7	16.46	1.232	A	0.9794
606.7	16.48	1.522	A	0.9794
604.7	16.54	0.8376	A	0.9794
596.5	16.76	6.32	A	0.9794
583.5	17.14	0.3402	A	0.9794
578.2	17.3	0.727	A	0.9794
564.6	17.71	24.74	A	0.9794
556.4	17.97	1.143	A	0.9794
550.4	18.17	12.94	A	0.9794
541.4	18.47	0.5415	A	0.9794
538.6	18.57	1.069	A	0.9794
516.9	19.35	0.1144	A	0.9794
512.9	19.5	7.326	A	0.9794
505.8	19.77	0.3988	A	0.9794
502.8	19.89	1.095	A	0.9794
485.8	20.59	0.1631	A	0.9794
480.1	20.83	2.414	A	0.9794
479.4	20.86	2.31	A	0.9794
464.8	21.52	5.632	A	0.9794
463.5	21.58	4.165	A	0.9794
461.9	21.65	7.155	A	0.9794
454.5	22	1.001	A	0.9794
451.1	22.17	0.974	A	0.9794
448.4	22.3	1.283	A	0.9794
439.1	22.77	0.6043	A	0.9794
425.5	23.5	0.7137	A	0.9794
418.3	23.91	1.596	A	0.9794
413.3	24.2	1.095	A	0.9794
412.8	24.23	0.7091	A	0.9794
408.4	24.49	0.1543	A	0.9794
400.3	24.98	2.051	A	0.9794
395	25.32	6.22	A	0.9794
387.9	25.78	12.51	A	0.9794
359.6	27.81	0.7257	A	0.9794
350	28.57	2.832	A	0.9794
332.9	30.04	6.169	A	0.9794
322.8	30.98	0.0466	A	0.9794
318	31.44	0.0673	A	0.9794
306.9	32.58	3.616	A	0.9794
303.3	32.98	2.061	A	0.9794
295.7	33.81	56.29	A	0.9794
289.5	34.54	0.1203	A	0.9794
273	36.63	5.778	A	0.9794
268.4	37.25	0.6986	A	0.9794
241.9	41.34	10.46	A	0.9794
233.1	42.9	2.27	A	0.9794
210.8	47.43	2.673	A	0.9794
205	48.79	1.738	A	0.9794
187.8	53.24	0.0172	A	0.9794
175.9	56.84	1.531	A	0.9794
168.7	59.26	0.9772	A	0.9794
144.2	69.36	0.3745	A	0.9794
136.5	73.27	0.8355	A	0.9794
126.2	79.21	0.9014	A	0.9794
123.3	81.09	0.8393	A	0.9794
112	89.31	2.094	A	0.9794
107.8	92.8	0.733	A	0.9794
99.18	100.8	0.4177	A	0.9794
94.1	106.3	0.2821	A	0.9794
88.43	113.1	0.0394	A	0.9794
69.12	144.7	0.0083	A	0.9794
65.71	152.2	0.0209	A	0.9794
50.96	196.2	0.2714	A	0.9794
47.52	210.4	0.4219	A	0.9794
35.47	281.9	0.0018	A	0.9794
21.65	461.9	0.0576	A	0.9794
14.78	676.4	0.0554	A	0.9794
10.12	988.1	0.0026	A	0.9794
5.391	1855	0.0007	A	0.9794
2.165	4618	0.0325	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