NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.177	1.586	A	0.9597
3146	3.178	11.92	A	0.9597
3124	3.201	43.39	A	0.9597
3124	3.201	40.42	A	0.9597
3123	3.203	34.72	A	0.9597
3121	3.204	121.1	A	0.9597
3120	3.205	23.09	A	0.9597
3114	3.211	4.342	A	0.9597
3107	3.219	0.8048	A	0.9597
3107	3.219	3.639	A	0.9597
3104	3.222	6.665	A	0.9597
3103	3.223	0.006	A	0.9597
3101	3.224	20.88	A	0.9597
3100	3.226	20.46	A	0.9597
3098	3.228	0.0617	A	0.9597
3097	3.229	17.69	A	0.9597
3097	3.229	0.6324	A	0.9597
3094	3.232	0.1047	A	0.9597
3086	3.24	28.79	A	0.9597
3086	3.241	22.58	A	0.9597
3085	3.242	39.21	A	0.9597
3079	3.248	9.225	A	0.9597
3079	3.248	9.673	A	0.9597
3074	3.253	0.7198	A	0.9597
3074	3.253	0.1725	A	0.9597
3072	3.255	0.3604	A	0.9597
1611	6.207	0.0846	A	0.9691
1607	6.224	37.36	A	0.9691
1607	6.224	25.95	A	0.9691
1598	6.257	27.43	A	0.9691
1597	6.263	36.6	A	0.9691
1581	6.324	66.32	A	0.9691
1578	6.336	933.6	A	0.9691
1577	6.342	1149	A	0.9691
1573	6.359	1921	A	0.9691
1571	6.364	30.96	A	0.9691
1562	6.401	616.6	A	0.9691
1558	6.42	1.652	A	0.9691
1553	6.441	6.857	A	0.9691
1550	6.452	178.1	A	0.9691
1541	6.488	91.13	A	0.9691
1541	6.489	53.78	A	0.9691
1513	6.609	11.69	A	0.9691
1503	6.653	102.8	A	0.9691
1491	6.708	6.984	A	0.9691
1487	6.725	116.3	A	0.9691
1482	6.747	64.16	A	0.9691
1480	6.759	10.47	A	0.9691
1478	6.767	167.8	A	0.9691
1470	6.804	0.5141	A	0.9691
1468	6.812	31.79	A	0.9691
1456	6.866	0.0445	A	0.9691
1445	6.92	52.04	A	0.9691
1445	6.922	4.511	A	0.9691
1437	6.96	12.01	A	0.9691
1426	7.015	19.71	A	0.9691
1412	7.081	4.552	A	0.9691
1407	7.109	18.55	A	0.9691
1389	7.199	0.677	A	0.9691
1383	7.232	51.45	A	0.9691
1375	7.274	71.41	A	0.9691
1374	7.279	199	A	0.9691
1369	7.305	11.96	A	0.9691
1354	7.385	18.3	A	0.9691
1354	7.387	6.261	A	0.9691
1347	7.426	3.421	A	0.9691
1338	7.472	58.49	A	0.9691
1338	7.474	133.1	A	0.9691
1337	7.478	211.9	A	0.9691
1327	7.533	353.3	A	0.9691
1323	7.557	2.328	A	0.9691
1322	7.562	544.2	A	0.9691
1319	7.583	19.9	A	0.9691
1317	7.591	28.76	A	0.9691
1311	7.628	99.17	A	0.9691
1299	7.699	7.941	A	0.9691
1286	7.776	36.24	A	0.9691
1283	7.793	87.01	A	0.9691
1275	7.842	88.14	A	0.9691
1271	7.865	0.6858	A	0.9691
1260	7.936	25.62	A	0.9691
1257	7.955	656.7	A	0.9691
1252	7.984	375	A	0.9691
1252	7.99	34.34	A	0.9691
1244	8.038	0.0658	A	0.9691
1241	8.06	30.61	A	0.9691
1235	8.098	1716	A	0.9691
1231	8.124	1492	A	0.9691
1199	8.338	76.46	A	0.9691
1198	8.344	0.176	A	0.9691
1179	8.481	11.26	A	0.9691
1176	8.503	28.88	A	0.9691
1174	8.518	7.282	A	0.9691
1173	8.525	12.16	A	0.9691
1159	8.63	4.029	A	0.9691
1157	8.64	8.482	A	0.9691
1148	8.709	2.142	A	0.9691
1123	8.906	31.35	A	0.9691
1121	8.921	0.6264	A	0.9691
1120	8.929	192.1	A	0.9691
1107	9.031	285.2	A	0.9691
1096	9.122	2.311	A	0.9691
1088	9.19	22.88	A	0.9691
1085	9.215	69.77	A	0.9691
1082	9.239	8.33	A	0.9794
1071	9.34	13.21	A	0.9794
1070	9.35	0.4631	A	0.9794
1065	9.393	20.62	A	0.9794
1057	9.458	62.95	A	0.9794
1030	9.707	6.329	A	0.9794
1004	9.958	22.17	A	0.9794
1002	9.98	50.26	A	0.9794
999.2	10.01	9.897	A	0.9794
990.5	10.1	0.0828	A	0.9794
976.7	10.24	0.0042	A	0.9794
976.4	10.24	0.0065	A	0.9794
975.7	10.25	0.0689	A	0.9794
964.7	10.37	33.51	A	0.9794
956.8	10.45	0.1162	A	0.9794
955.9	10.46	0.0025	A	0.9794
942.4	10.61	0.0039	A	0.9794
936.4	10.68	0.547	A	0.9794
929.3	10.76	0.141	A	0.9794
928.4	10.77	0.0012	A	0.9794
916	10.92	0.6273	A	0.9794
911.6	10.97	0.0257	A	0.9794
891.5	11.22	0.0073	A	0.9794
889.9	11.24	0.5674	A	0.9794
886.9	11.28	0.4761	A	0.9794
871.8	11.47	63.6	A	0.9794
861.8	11.6	122.8	A	0.9794
855.7	11.69	1.073	A	0.9794
853.4	11.72	0.0192	A	0.9794
852.6	11.73	0.0413	A	0.9794
837.8	11.94	1.501	A	0.9794
831.5	12.03	39.91	A	0.9794
829.5	12.06	6.907	A	0.9794
820.7	12.18	16.4	A	0.9794
814.3	12.28	0.1249	A	0.9794
805.6	12.41	20.2	A	0.9794
804.5	12.43	0.2701	A	0.9794
802.1	12.47	21.02	A	0.9794
793.2	12.61	22.24	A	0.9794
781.1	12.8	0.607	A	0.9794
774.6	12.91	116.1	A	0.9794
763.7	13.09	8.538	A	0.9794
761	13.14	0.029	A	0.9794
758.3	13.19	80	A	0.9794
755	13.24	89.96	A	0.9794
750.7	13.32	0.0556	A	0.9794
746.6	13.39	0.036	A	0.9794
743.1	13.46	0.0366	A	0.9794
738.7	13.54	16.67	A	0.9794
726.5	13.76	35.67	A	0.9794
725.7	13.78	30.98	A	0.9794
712.3	14.04	0.5017	A	0.9794
710.8	14.07	39.43	A	0.9794
709.8	14.09	9.571	A	0.9794
705.5	14.17	2.982	A	0.9794
695.8	14.37	13.86	A	0.9794
691.4	14.46	36.5	A	0.9794
690	14.49	10.34	A	0.9794
688.7	14.52	10.77	A	0.9794
655.6	15.25	30.49	A	0.9794
650.2	15.38	6.747	A	0.9794
647.2	15.45	2.769	A	0.9794
640.5	15.61	25.25	A	0.9794
635.4	15.74	36.35	A	0.9794
630.2	15.87	84.91	A	0.9794
614.5	16.27	2.045	A	0.9794
613.6	16.3	1.588	A	0.9794
608.7	16.43	1.782	A	0.9794
605.8	16.51	1.169	A	0.9794
604.8	16.53	11.85	A	0.9794
596.7	16.76	0.122	A	0.9794
585.8	17.07	0.8856	A	0.9794
576.8	17.34	0.4565	A	0.9794
571.1	17.51	4.201	A	0.9794
569	17.58	8.184	A	0.9794
551.7	18.13	0.2941	A	0.9794
536	18.66	0.0437	A	0.9794
533	18.76	0.4285	A	0.9794
523.2	19.11	1.826	A	0.9794
521.6	19.17	6.243	A	0.9794
502.1	19.92	1.903	A	0.9794
500.7	19.97	1.203	A	0.9794
482.6	20.72	10.91	A	0.9794
479.4	20.86	1.72	A	0.9794
470.7	21.24	1.076	A	0.9794
470.6	21.25	4.141	A	0.9794
463	21.6	0.0138	A	0.9794
461.2	21.68	0.0836	A	0.9794
460.4	21.72	0.0747	A	0.9794
458.2	21.82	1.837	A	0.9794
440.6	22.7	11.38	A	0.9794
426	23.47	2.987	A	0.9794
424.1	23.58	1.208	A	0.9794
420.2	23.8	0.0224	A	0.9794
412.4	24.25	3.62	A	0.9794
391.5	25.54	0.4978	A	0.9794
381.8	26.19	9.313	A	0.9794
375.2	26.65	16.15	A	0.9794
341	29.32	27.89	A	0.9794
327.6	30.52	0.0022	A	0.9794
319.8	31.27	0.0011	A	0.9794
309.5	32.31	0.022	A	0.9794
305.6	32.72	0.067	A	0.9794
303.3	32.97	0.0175	A	0.9794
291.7	34.28	16.64	A	0.9794
289.6	34.52	0.0109	A	0.9794
284.7	35.13	0.4788	A	0.9794
266.8	37.48	0.6393	A	0.9794
259.2	38.58	0.1606	A	0.9794
241.5	41.41	17.16	A	0.9794
210.2	47.57	0.1984	A	0.9794
190.8	52.4	2.324	A	0.9794
172.2	58.08	0.0533	A	0.9794
149.2	67.03	1.835	A	0.9794
148.9	67.18	0.0704	A	0.9794
137.5	72.74	0.6337	A	0.9794
118.4	84.47	0.02	A	0.9794
112.1	89.21	0.2311	A	0.9794
104.8	95.39	3.319	A	0.9794
79.41	125.9	0.4965	A	0.9794
70.11	142.6	2.504	A	0.9794
68.43	146.1	0.0584	A	0.9794
64.3	155.5	0.2449	A	0.9794
58.48	171	9.237	A	0.9794
39.41	253.7	38.09	A	0.9794
27.66	361.5	0.1019	A	0.9794
27.58	362.6	0.0339	A	0.9794
22.36	447.3	0.1414	A	0.9794
9.752	1025	0.0539	A	0.9794
6.192	1615	0.4336	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