NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.168	22.49	A	0.9597
3145	3.179	10.19	A	0.9597
3144	3.181	15.74	A	0.9597
3126	3.199	31.46	A	0.9597
3123	3.202	26.52	A	0.9597
3121	3.204	47.9	A	0.9597
3119	3.206	143.3	A	0.9597
3118	3.207	24.21	A	0.9597
3110	3.216	1.036	A	0.9597
3106	3.219	3.166	A	0.9597
3105	3.221	12.05	A	0.9597
3102	3.224	13.47	A	0.9597
3101	3.224	0.3733	A	0.9597
3100	3.226	5.423	A	0.9597
3100	3.226	28.42	A	0.9597
3099	3.227	13.46	A	0.9597
3097	3.229	6.902	A	0.9597
3096	3.23	8.173	A	0.9597
3095	3.231	10.42	A	0.9597
3086	3.241	17.5	A	0.9597
3085	3.241	29.31	A	0.9597
3083	3.244	50.67	A	0.9597
3081	3.246	13.35	A	0.9597
3077	3.25	14.13	A	0.9597
3076	3.251	12.89	A	0.9597
3073	3.254	0.6813	A	0.9597
3073	3.254	0.8791	A	0.9597
3070	3.257	0.3133	A	0.9597
1613	6.201	0.1946	A	0.9691
1612	6.205	7.251	A	0.9691
1609	6.215	12.03	A	0.9691
1602	6.24	41.33	A	0.9691
1598	6.258	2.506	A	0.9691
1588	6.299	3.292	A	0.9691
1583	6.317	418.9	A	0.9691
1579	6.332	1209	A	0.9691
1578	6.339	532.4	A	0.9691
1576	6.345	145.3	A	0.9691
1575	6.349	1567	A	0.9691
1570	6.37	1310	A	0.9691
1566	6.385	39.04	A	0.9691
1559	6.412	18.5	A	0.9691
1552	6.442	225.2	A	0.9691
1547	6.465	31.71	A	0.9691
1534	6.518	20.99	A	0.9691
1533	6.523	7.419	A	0.9691
1509	6.629	86.31	A	0.9691
1503	6.653	358	A	0.9691
1495	6.689	32.45	A	0.9691
1493	6.698	28.83	A	0.9691
1489	6.716	3.735	A	0.9691
1480	6.756	33.05	A	0.9691
1478	6.768	29.91	A	0.9691
1475	6.778	17.67	A	0.9691
1471	6.798	100.1	A	0.9691
1468	6.811	0.6004	A	0.9691
1457	6.863	4.956	A	0.9691
1455	6.872	28.18	A	0.9691
1446	6.918	73.32	A	0.9691
1438	6.954	26.55	A	0.9691
1438	6.956	19.27	A	0.9691
1425	7.02	0.8687	A	0.9691
1412	7.082	44.34	A	0.9691
1411	7.085	0.9964	A	0.9691
1391	7.188	7.036	A	0.9691
1384	7.224	105.7	A	0.9691
1377	7.26	72.16	A	0.9691
1371	7.291	11.45	A	0.9691
1367	7.316	152.5	A	0.9691
1363	7.335	81.41	A	0.9691
1354	7.387	22.91	A	0.9691
1349	7.415	39.96	A	0.9691
1347	7.425	35.77	A	0.9691
1340	7.46	84.67	A	0.9691
1337	7.48	12.31	A	0.9691
1337	7.482	233.3	A	0.9691
1331	7.511	409.2	A	0.9691
1328	7.529	69.6	A	0.9691
1323	7.561	20.58	A	0.9691
1318	7.589	253	A	0.9691
1316	7.598	5.222	A	0.9691
1312	7.623	116.9	A	0.9691
1302	7.678	9.612	A	0.9691
1296	7.714	110.9	A	0.9691
1288	7.766	14.01	A	0.9691
1277	7.829	8.436	A	0.9691
1275	7.84	7.781	A	0.9691
1272	7.859	225.5	A	0.9691
1265	7.907	108.3	A	0.9691
1257	7.957	140.7	A	0.9691
1251	7.993	44.32	A	0.9691
1248	8.015	93.32	A	0.9691
1244	8.036	474.8	A	0.9691
1242	8.053	1068	A	0.9691
1235	8.1	2577	A	0.9691
1226	8.154	79	A	0.9691
1223	8.176	47.29	A	0.9691
1199	8.338	117.7	A	0.9691
1199	8.342	12.59	A	0.9691
1194	8.372	126.8	A	0.9691
1185	8.44	71.84	A	0.9691
1177	8.497	15.95	A	0.9691
1175	8.513	82.35	A	0.9691
1173	8.522	13.88	A	0.9691
1167	8.567	26.77	A	0.9691
1158	8.634	38.44	A	0.9691
1146	8.725	6.421	A	0.9691
1134	8.821	218.9	A	0.9691
1121	8.92	36.49	A	0.9691
1119	8.935	22.38	A	0.9691
1113	8.989	31.4	A	0.9691
1108	9.028	274.3	A	0.9691
1092	9.154	8.285	A	0.9691
1089	9.184	1.188	A	0.9691
1085	9.215	16.48	A	0.9794
1082	9.241	11.59	A	0.9691
1073	9.319	4.424	A	0.9794
1067	9.371	1.184	A	0.9794
1065	9.389	3.839	A	0.9794
1053	9.495	110.8	A	0.9794
1045	9.567	26.96	A	0.9794
1029	9.719	1.951	A	0.9794
1003	9.973	25.12	A	0.9794
1001	9.988	23.7	A	0.9794
991.3	10.09	9.479	A	0.9794
990.1	10.1	2.137	A	0.9794
976.3	10.24	0.0013	A	0.9794
974.2	10.26	0.028	A	0.9794
973.6	10.27	0.0198	A	0.9794
958.8	10.43	0.016	A	0.9794
954.2	10.48	0.2163	A	0.9794
953.3	10.49	0.0345	A	0.9794
938.7	10.65	25.55	A	0.9794
936.2	10.68	0.4784	A	0.9794
930.4	10.75	0.2936	A	0.9794
926.9	10.79	0.254	A	0.9794
925.4	10.81	0.0764	A	0.9794
917.2	10.9	0.5148	A	0.9794
903.5	11.07	21.02	A	0.9794
888.4	11.26	0.0454	A	0.9794
886.1	11.29	0.4949	A	0.9794
884.3	11.31	2.58	A	0.9794
881.8	11.34	73.6	A	0.9794
856.4	11.68	3.398	A	0.9794
856.4	11.68	5.65	A	0.9794
855.6	11.69	2.208	A	0.9794
849.2	11.78	0.0653	A	0.9794
838.4	11.93	0.5967	A	0.9794
830.3	12.04	43.07	A	0.9794
823.1	12.15	8.353	A	0.9794
818	12.22	3.659	A	0.9794
815.6	12.26	0.0116	A	0.9794
810.2	12.34	14.32	A	0.9794
807.9	12.38	9.137	A	0.9794
802.3	12.46	4.717	A	0.9794
793.9	12.6	49.47	A	0.9794
792.8	12.61	13.28	A	0.9794
792.6	12.62	16.5	A	0.9794
781.4	12.8	13.23	A	0.9794
773.6	12.93	107.4	A	0.9794
760.9	13.14	29.02	A	0.9794
757.7	13.2	21.61	A	0.9794
756	13.23	32.67	A	0.9794
755	13.24	91.72	A	0.9794
749.1	13.35	12.34	A	0.9794
746.4	13.4	19.71	A	0.9794
744.9	13.42	1.527	A	0.9794
736.9	13.57	0.2209	A	0.9794
734.8	13.61	0.3496	A	0.9794
725.6	13.78	0.1301	A	0.9794
718.2	13.92	3.549	A	0.9794
713.5	14.02	1.407	A	0.9794
706	14.16	0.3492	A	0.9794
704.8	14.19	7.506	A	0.9794
694.4	14.4	4.312	A	0.9794
693.2	14.43	3.115	A	0.9794
686.4	14.57	0.3813	A	0.9794
680	14.71	121.8	A	0.9794
679.8	14.71	1.146	A	0.9794
659.9	15.15	20.94	A	0.9794
658	15.2	1.41	A	0.9794
655.2	15.26	3.885	A	0.9794
648.3	15.42	6.259	A	0.9794
644	15.53	0.5453	A	0.9794
628.5	15.91	99.06	A	0.9794
626.6	15.96	5.263	A	0.9794
623.5	16.04	27.85	A	0.9794
615.2	16.25	4.316	A	0.9794
610.9	16.37	4.131	A	0.9794
606.6	16.48	0.6488	A	0.9794
603.5	16.57	3.146	A	0.9794
596.6	16.76	0.9075	A	0.9794
591.5	16.91	4.25	A	0.9794
581.1	17.21	1.805	A	0.9794
575.7	17.37	6.903	A	0.9794
572.7	17.46	0.6768	A	0.9794
553.7	18.06	0.0339	A	0.9794
551.5	18.13	0.4504	A	0.9794
545.1	18.35	0.9809	A	0.9794
540.1	18.52	0.0982	A	0.9794
534.9	18.69	0.7238	A	0.9794
531.5	18.81	1.462	A	0.9794
518.6	19.28	0.0582	A	0.9794
511.9	19.53	0.135	A	0.9794
503	19.88	1.022	A	0.9794
496.5	20.14	3.766	A	0.9794
479.8	20.84	0.0666	A	0.9794
473.1	21.14	0.3271	A	0.9794
471.3	21.22	0.3613	A	0.9794
460.5	21.72	1.767	A	0.9794
459.2	21.78	0.8092	A	0.9794
458	21.83	0.5299	A	0.9794
455.2	21.97	0.6011	A	0.9794
443.8	22.53	1.262	A	0.9794
442.8	22.59	3.066	A	0.9794
426.9	23.43	0.6687	A	0.9794
418.7	23.88	0.5356	A	0.9794
416.1	24.03	2.388	A	0.9794
402.2	24.86	1.374	A	0.9794
392.6	25.47	0.4019	A	0.9794
381.2	26.23	3.013	A	0.9794
371.9	26.89	0.0838	A	0.9794
353.9	28.26	0.5985	A	0.9794
334.6	29.89	7.474	A	0.9794
333.3	30.01	6.138	A	0.9794
329	30.39	0.866	A	0.9794
327	30.58	3.133	A	0.9794
300.8	33.24	0.7945	A	0.9794
294.6	33.94	1.778	A	0.9794
294	34.01	0.2853	A	0.9794
291.4	34.32	5.864	A	0.9794
290.8	34.39	5.128	A	0.9794
266.8	37.48	0.0197	A	0.9794
254.9	39.23	15.32	A	0.9794
249.9	40.01	14.97	A	0.9794
243.7	41.03	0.5976	A	0.9794
213	46.94	0.0239	A	0.9794
174.2	57.42	0.0483	A	0.9794
168.2	59.44	0.9883	A	0.9794
157.3	63.58	0.6833	A	0.9794
147	68.04	1.18	A	0.9794
143.1	69.88	2.869	A	0.9794
137.5	72.72	0.3478	A	0.9794
130.5	76.65	0.1883	A	0.9794
120.9	82.69	0.1304	A	0.9794
111.8	89.42	0.5437	A	0.9794
107.1	93.4	1.074	A	0.9794
82.61	121	2.112	A	0.9794
71.94	139	0.0847	A	0.9794
69.58	143.7	0.0261	A	0.9794
62.17	160.9	0.1148	A	0.9794
51.21	195.3	0.0945	A	0.9794
48.77	205	0.304	A	0.9794
27.62	362.1	0.024	A	0.9794
22.47	445	0.1168	A	0.9794
10.65	939.2	0.0546	A	0.9794
8.405	1190	0.0018	A	0.9794
6.004	1666	0.0031	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