NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.189	16.9	A	0.9597
3104	3.221	108.6	A	0.9597
3102	3.224	125.4	A	0.9597
3102	3.224	64.69	A	0.9597
3101	3.225	15.21	A	0.9597
3099	3.227	87.88	A	0.9597
3098	3.228	58.36	A	0.9597
3095	3.231	9.314	A	0.9597
3095	3.231	0.2442	A	0.9597
3092	3.234	5.523	A	0.9597
3084	3.243	9.632	A	0.9597
3083	3.244	2.576	A	0.9597
3081	3.245	0.9331	A	0.9597
3079	3.248	5.3	A	0.9597
3078	3.249	0.1173	A	0.9597
3072	3.255	0.0539	A	0.9597
3072	3.255	1.308	A	0.9597
3065	3.263	0.5425	A	0.9597
3065	3.263	2.211	A	0.9597
3062	3.266	68.53	A	0.9597
3058	3.27	96.56	A	0.9597
3049	3.28	49.64	A	0.9597
3046	3.283	0.9468	A	0.9597
3042	3.288	35.47	A	0.9597
3042	3.288	87.2	A	0.9597
3041	3.289	74.68	A	0.9597
1611	6.206	22.44	A	0.9691
1610	6.212	28.49	A	0.9691
1606	6.229	144.7	A	0.9691
1604	6.235	47.21	A	0.9691
1599	6.254	79.68	A	0.9691
1594	6.273	43.03	A	0.9691
1587	6.302	3.833	A	0.9691
1583	6.318	1054	A	0.9691
1577	6.341	1747	A	0.9691
1575	6.349	152.6	A	0.9691
1572	6.361	20.07	A	0.9691
1570	6.367	81.76	A	0.9691
1558	6.417	126.5	A	0.9691
1544	6.475	141	A	0.9691
1540	6.494	89.79	A	0.9691
1536	6.511	62.94	A	0.9691
1532	6.529	3.591	A	0.9691
1526	6.555	28.21	A	0.9691
1521	6.574	29.49	A	0.9691
1512	6.613	59.66	A	0.9691
1497	6.682	1.905	A	0.9691
1493	6.697	133.7	A	0.9691
1480	6.755	12.86	A	0.9691
1478	6.765	181.5	A	0.9691
1477	6.772	12.34	A	0.9691
1473	6.788	50.98	A	0.9691
1465	6.825	57.94	A	0.9691
1459	6.852	10.14	A	0.9691
1455	6.872	76.05	A	0.9691
1446	6.916	16.26	A	0.9691
1433	6.976	9.957	A	0.9691
1430	6.992	19.01	A	0.9691
1418	7.053	59.77	A	0.9691
1410	7.091	54.62	A	0.9691
1399	7.146	16.26	A	0.9691
1388	7.206	0.2595	A	0.9691
1385	7.222	45.74	A	0.9691
1377	7.264	30.37	A	0.9691
1368	7.312	17.29	A	0.9691
1365	7.324	20.83	A	0.9691
1358	7.365	92.61	A	0.9691
1355	7.382	60.99	A	0.9691
1348	7.419	45.6	A	0.9691
1346	7.428	10.27	A	0.9691
1342	7.451	43.79	A	0.9691
1333	7.5	19.69	A	0.9691
1331	7.513	178.9	A	0.9691
1330	7.52	124	A	0.9691
1328	7.532	3.483	A	0.9691
1320	7.576	94.08	A	0.9691
1318	7.589	81.86	A	0.9691
1309	7.64	112.1	A	0.9691
1306	7.654	28.39	A	0.9691
1303	7.672	134.9	A	0.9691
1300	7.693	55.34	A	0.9691
1281	7.804	415.9	A	0.9691
1274	7.848	75.4	A	0.9691
1270	7.875	1021	A	0.9691
1267	7.891	237.6	A	0.9691
1264	7.912	80.99	A	0.9691
1256	7.961	28.42	A	0.9691
1254	7.972	82.75	A	0.9691
1248	8.011	67.56	A	0.9691
1243	8.046	6.092	A	0.9691
1242	8.05	133.6	A	0.9691
1238	8.08	472.2	A	0.9691
1234	8.105	95.73	A	0.9691
1223	8.179	653.8	A	0.9691
1218	8.21	27.1	A	0.9691
1209	8.272	132.6	A	0.9691
1204	8.306	9.181	A	0.9691
1193	8.385	0.9533	A	0.9691
1182	8.458	14.99	A	0.9691
1170	8.546	2.853	A	0.9691
1164	8.588	1.867	A	0.9691
1161	8.611	10.97	A	0.9691
1155	8.655	21.25	A	0.9691
1147	8.72	59.25	A	0.9691
1138	8.79	1.592	A	0.9691
1122	8.913	5.485	A	0.9691
1115	8.969	53.37	A	0.9691
1109	9.018	47.12	A	0.9691
1106	9.045	10.85	A	0.9691
1098	9.103	8.822	A	0.9691
1091	9.17	0.0946	A	0.9691
1079	9.27	6.323	A	0.9794
1078	9.275	5.324	A	0.9691
1067	9.368	12.42	A	0.9794
1063	9.408	3.897	A	0.9794
1060	9.434	39.89	A	0.9794
1052	9.509	45.06	A	0.9794
1032	9.691	0.8884	A	0.9794
1025	9.752	2.285	A	0.9794
996.4	10.04	0.9103	A	0.9794
996.2	10.04	42.99	A	0.9794
987.7	10.12	0.9463	A	0.9794
942.5	10.61	1.798	A	0.9794
940.5	10.63	0.0083	A	0.9794
933.8	10.71	0.0007	A	0.9794
919.2	10.88	0.5947	A	0.9794
916.9	10.91	0.0602	A	0.9794
910.5	10.98	1.117	A	0.9794
907.2	11.02	0.4616	A	0.9794
900.7	11.1	0.3577	A	0.9794
899.3	11.12	0.3034	A	0.9794
891.8	11.21	0.478	A	0.9794
890.3	11.23	19.65	A	0.9794
887	11.27	0.3075	A	0.9794
870.5	11.49	10.34	A	0.9794
865.1	11.56	0.1204	A	0.9794
860.6	11.62	0.5662	A	0.9794
853.7	11.71	0.2979	A	0.9794
846.7	11.81	40.02	A	0.9794
838.5	11.93	43.13	A	0.9794
837.5	11.94	2.501	A	0.9794
834	11.99	0.878	A	0.9794
812	12.32	2.817	A	0.9794
809.4	12.35	4.592	A	0.9794
807.7	12.38	0.0858	A	0.9794
801.9	12.47	5.235	A	0.9794
800	12.5	4.258	A	0.9794
790.4	12.65	1.243	A	0.9794
784.8	12.74	2.864	A	0.9794
779.4	12.83	30.51	A	0.9794
774.9	12.91	11.13	A	0.9794
773.4	12.93	0.0926	A	0.9794
769.1	13	74.39	A	0.9794
768	13.02	28.64	A	0.9794
756.2	13.22	0.947	A	0.9794
755.3	13.24	5.384	A	0.9794
748.8	13.35	43.42	A	0.9794
747.4	13.38	39.37	A	0.9794
742.6	13.47	1.827	A	0.9794
735.1	13.6	19.52	A	0.9794
734	13.62	4.647	A	0.9794
731.2	13.68	19.58	A	0.9794
726.1	13.77	1.283	A	0.9794
722.5	13.84	1.94	A	0.9794
720.6	13.88	0.1194	A	0.9794
719.2	13.9	0.339	A	0.9794
715.4	13.98	2.838	A	0.9794
711.8	14.05	0.0632	A	0.9794
710.7	14.07	1.021	A	0.9794
701.3	14.26	0.2635	A	0.9794
698.4	14.32	6.255	A	0.9794
688.1	14.53	3.392	A	0.9794
677.6	14.76	1.276	A	0.9794
665.3	15.03	0.1932	A	0.9794
660	15.15	1.122	A	0.9794
658	15.2	11.15	A	0.9794
647.6	15.44	0.3086	A	0.9794
637.7	15.68	7.544	A	0.9794
634	15.77	0.0876	A	0.9794
628.7	15.91	1.718	A	0.9794
627.8	15.93	1.326	A	0.9794
622.3	16.07	5.805	A	0.9794
615.7	16.24	0.1645	A	0.9794
611.8	16.35	7.685	A	0.9794
609.3	16.41	0.3418	A	0.9794
604.7	16.54	15.6	A	0.9794
602.6	16.59	0.1928	A	0.9794
590	16.95	0.2402	A	0.9794
583.2	17.15	0.004	A	0.9794
573.7	17.43	6.617	A	0.9794
569.9	17.55	0.0452	A	0.9794
560.3	17.85	3.564	A	0.9794
556.5	17.97	1.302	A	0.9794
543.2	18.41	0.1171	A	0.9794
541.6	18.46	0.2494	A	0.9794
534.5	18.71	0.7258	A	0.9794
531.8	18.8	0.283	A	0.9794
531	18.83	0.3542	A	0.9794
520.5	19.21	0.4565	A	0.9794
506.2	19.76	0.1544	A	0.9794
498.7	20.05	0.1825	A	0.9794
492.7	20.3	9.352	A	0.9794
488.6	20.47	1.33	A	0.9794
486.3	20.56	11.78	A	0.9794
475.3	21.04	1.355	A	0.9794
472.6	21.16	1.411	A	0.9794
469.8	21.29	0.1081	A	0.9794
455.6	21.95	0.0917	A	0.9794
442.5	22.6	1.971	A	0.9794
439.3	22.76	17.92	A	0.9794
438	22.83	0.6494	A	0.9794
431.3	23.18	3.644	A	0.9794
414.5	24.13	37.21	A	0.9794
402.7	24.83	5.333	A	0.9794
397.4	25.16	0.3227	A	0.9794
374.8	26.68	0.7905	A	0.9794
357.1	28	8.759	A	0.9794
353.6	28.28	0.2279	A	0.9794
346.7	28.84	0.1739	A	0.9794
333.2	30.01	0.8384	A	0.9794
324.1	30.85	0.4608	A	0.9794
317.1	31.53	7.713	A	0.9794
313.5	31.89	0.5827	A	0.9794
308.5	32.42	0.3898	A	0.9794
303.5	32.95	15.51	A	0.9794
291.5	34.3	2.548	A	0.9794
291.4	34.31	0.1017	A	0.9794
286.7	34.88	0.092	A	0.9794
273.7	36.54	1.206	A	0.9794
264.4	37.83	0.0181	A	0.9794
254.5	39.29	0.074	A	0.9794
225.4	44.36	0.3501	A	0.9794
212.8	47	0.063	A	0.9794
185.8	53.81	0.0098	A	0.9794
165.9	60.27	0.0157	A	0.9794
156.4	63.93	0.4226	A	0.9794
143.7	69.6	0.2697	A	0.9794
133.1	75.11	0.0194	A	0.9794
125	79.99	1.177	A	0.9794
120.4	83.07	0.107	A	0.9794
111.5	89.66	0.0477	A	0.9794
110.7	90.31	0.3645	A	0.9794
77.71	128.7	0.41	A	0.9794
73.62	135.8	0.3719	A	0.9794
69.64	143.6	0.0227	A	0.9794
57.11	175.1	0.0519	A	0.9794
37.9	263.9	0.0005	A	0.9794
31.04	322.2	0.0011	A	0.9794
20.84	479.9	0.0061	A	0.9794
13.89	719.9	0.0193	A	0.9794
10.83	923.3	0.0028	A	0.9794
6.949	1439	0.005	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