NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.168	6.738	A	0.9595
3150	3.175	19.61	A	0.9595
3136	3.189	23.48	A	0.9595
3131	3.194	130.6	A	0.9595
3127	3.197	28.96	A	0.9595
3125	3.2	44.53	A	0.9595
3123	3.202	165.7	A	0.9595
3122	3.203	33.22	A	0.9595
3121	3.204	5.06	A	0.9595
3112	3.213	5.341	A	0.9595
3109	3.217	13.17	A	0.9595
3106	3.219	6.291	A	0.9595
3106	3.22	2.017	A	0.9595
3104	3.222	17.44	A	0.9595
3102	3.223	6.128	A	0.9595
3101	3.224	17.66	A	0.9595
3100	3.226	12.08	A	0.9595
3099	3.227	1.362	A	0.9595
3097	3.228	11.09	A	0.9595
3088	3.238	17.58	A	0.9595
3087	3.239	22.48	A	0.9595
3084	3.242	55.7	A	0.9595
3082	3.245	28.01	A	0.9595
3076	3.251	15.94	A	0.9595
3075	3.252	3.575	A	0.9595
3075	3.252	16.46	A	0.9595
3074	3.253	0.0587	A	0.9595
3071	3.257	0.2428	A	0.9595
1588	6.299	3.09	A	0.9523
1587	6.303	0.1308	A	0.9523
1586	6.306	7.179	A	0.9523
1579	6.334	117	A	0.9523
1573	6.357	74.52	A	0.9523
1566	6.385	53.71	A	0.9523
1563	6.397	24.69	A	0.9523
1559	6.415	665.1	A	0.9523
1554	6.435	286.2	A	0.9523
1553	6.439	108.9	A	0.9523
1548	6.459	333.1	A	0.9523
1547	6.464	44.92	A	0.9523
1542	6.483	1890	A	0.9523
1535	6.515	296.3	A	0.9523
1530	6.537	52.64	A	0.9523
1525	6.556	6.88	A	0.9523
1518	6.588	113.2	A	0.9523
1513	6.611	90.14	A	0.9523
1499	6.669	98.3	A	0.9523
1492	6.704	38.5	A	0.9523
1484	6.738	93.63	A	0.9523
1479	6.76	6.56	A	0.9523
1476	6.775	41.01	A	0.9523
1469	6.808	313.8	A	0.9523
1467	6.818	22.63	A	0.9523
1456	6.866	3.007	A	0.9523
1455	6.874	28.88	A	0.9523
1451	6.893	183	A	0.9523
1447	6.91	1283	A	0.9523
1440	6.946	167.7	A	0.9523
1434	6.976	64.45	A	0.9523
1429	6.999	206.1	A	0.9523
1421	7.037	11.53	A	0.9523
1414	7.072	10.05	A	0.9523
1405	7.115	26.27	A	0.9523
1394	7.175	8.076	A	0.9523
1383	7.228	2.62	A	0.9523
1377	7.264	83.29	A	0.9523
1372	7.288	78.9	A	0.9523
1359	7.358	1.999	A	0.9523
1352	7.396	13.25	A	0.9523
1352	7.399	79.91	A	0.9523
1343	7.448	0.3345	A	0.9523
1338	7.475	1.756	A	0.9523
1334	7.496	6.198	A	0.9523
1330	7.52	117.9	A	0.9523
1326	7.544	49.33	A	0.9523
1324	7.555	14.3	A	0.9523
1319	7.579	47.96	A	0.9523
1318	7.585	165.4	A	0.9523
1314	7.607	130.9	A	0.9523
1310	7.632	128.7	A	0.9523
1304	7.668	177.2	A	0.9523
1298	7.704	17.97	A	0.9523
1295	7.725	7.492	A	0.9523
1290	7.754	6.262	A	0.9523
1288	7.766	202.6	A	0.9523
1280	7.812	3.395	A	0.9523
1275	7.842	43.39	A	0.9523
1266	7.901	18.65	A	0.9523
1260	7.936	233.6	A	0.9523
1257	7.956	171.8	A	0.9523
1251	7.993	0.2417	A	0.9523
1246	8.026	0.6954	A	0.9523
1237	8.087	624.6	A	0.9523
1236	8.089	209.7	A	0.9523
1232	8.115	844.3	A	0.9523
1228	8.145	419.1	A	0.9523
1223	8.174	244	A	0.9523
1213	8.244	2113	A	0.9523
1203	8.312	46.93	A	0.9523
1202	8.317	998.6	A	0.9523
1191	8.399	23.84	A	0.9523
1187	8.424	60.67	A	0.9523
1185	8.439	28.31	A	0.9523
1178	8.487	120.9	A	0.9523
1173	8.523	21.46	A	0.9523
1150	8.695	9.146	A	0.9523
1148	8.713	7.972	A	0.9523
1130	8.849	0.0961	A	0.9523
1124	8.893	307.7	A	0.9523
1116	8.958	15.76	A	0.9523
1110	9.012	41.94	A	0.9523
1100	9.087	337.1	A	0.9523
1088	9.195	26.17	A	0.9523
1086	9.206	16.54	A	0.9523
1076	9.293	21.49	A	0.9523
1074	9.313	24.42	A	0.9523
1058	9.449	115.3	A	0.9523
1054	9.491	124.2	A	0.9563
1051	9.51	32.66	A	0.9563
1043	9.588	46.35	A	0.9563
1035	9.659	23.22	A	0.9563
1017	9.831	179.6	A	0.9563
1009	9.908	0.3472	A	0.9563
999.7	10	0.0057	A	0.9563
997.1	10.03	0.0546	A	0.9563
994.8	10.05	30.49	A	0.9563
994.3	10.06	3.685	A	0.9563
992.4	10.08	9.406	A	0.9563
991.5	10.09	4.044	A	0.9563
985.1	10.15	0.0386	A	0.9563
978.5	10.22	0.2942	A	0.9563
976.6	10.24	0.1669	A	0.9563
964	10.37	0.0394	A	0.9563
959.9	10.42	0.0118	A	0.9563
947.7	10.55	0.4672	A	0.9563
945.6	10.58	0.5468	A	0.9563
945.2	10.58	0.7534	A	0.9563
940.8	10.63	7.428	A	0.9563
904	11.06	88.81	A	0.9563
901.9	11.09	0.2266	A	0.9563
896.7	11.15	0.2682	A	0.9563
894.5	11.18	1.31	A	0.9563
887.2	11.27	50.06	A	0.9563
871	11.48	20.56	A	0.9563
867.7	11.53	7.595	A	0.9563
861.5	11.61	0.7598	A	0.9563
859.9	11.63	0.8462	A	0.9563
859	11.64	0.847	A	0.9563
853.1	11.72	77.81	A	0.9563
851.7	11.74	15.68	A	0.9563
825.3	12.12	1.198	A	0.9563
820.3	12.19	10.16	A	0.9563
819.9	12.2	1.218	A	0.9563
816.9	12.24	12.6	A	0.9563
807.6	12.38	43.46	A	0.9563
801.2	12.48	0.2574	A	0.9563
796.3	12.56	27.64	A	0.9563
791.7	12.63	13.56	A	0.9563
781.8	12.79	7.086	A	0.9563
780.8	12.81	0.0239	A	0.9563
772.9	12.94	106	A	0.9563
767	13.04	25.9	A	0.9563
762.8	13.11	64.07	A	0.9563
757.8	13.2	21.32	A	0.9563
756	13.23	106.1	A	0.9563
751.3	13.31	13.59	A	0.9563
750.6	13.32	47.25	A	0.9563
744.6	13.43	0.7743	A	0.9563
741.2	13.49	24.96	A	0.9563
739	13.53	0.3641	A	0.9563
737.2	13.56	0.7585	A	0.9563
730.6	13.69	134.3	A	0.9563
729.9	13.7	0.6247	A	0.9563
709.9	14.09	0.0793	A	0.9563
700.9	14.27	0.1196	A	0.9563
693.8	14.41	63.75	A	0.9563
691.5	14.46	58.44	A	0.9563
690.2	14.49	1.218	A	0.9563
673.5	14.85	40.42	A	0.9563
665.1	15.03	8.865	A	0.9563
655	15.27	21.94	A	0.9563
653.9	15.29	1.036	A	0.9563
649.2	15.4	22.73	A	0.9563
646.9	15.46	0.3376	A	0.9563
635	15.75	74.92	A	0.9563
631	15.85	48.81	A	0.9563
622.9	16.05	4.452	A	0.9563
620.2	16.12	22.14	A	0.9563
615.7	16.24	0.2051	A	0.9563
615	16.26	6.792	A	0.9563
604.3	16.55	0.9109	A	0.9563
599.6	16.68	2.66	A	0.9563
589.3	16.97	1.86	A	0.9563
583.8	17.13	1.056	A	0.9563
579.3	17.26	13	A	0.9563
568.2	17.6	0.5861	A	0.9563
565.6	17.68	8.454	A	0.9563
557.8	17.93	0.0631	A	0.9563
541.2	18.48	0.0368	A	0.9563
536.3	18.65	6.697	A	0.9563
531.8	18.8	3.127	A	0.9563
522	19.16	1.954	A	0.9563
514.4	19.44	1.762	A	0.9563
508	19.68	0.0185	A	0.9563
502.5	19.9	0.6978	A	0.9563
500.8	19.97	0.8881	A	0.9563
483.5	20.68	0.0994	A	0.9563
472.7	21.15	24.68	A	0.9563
472.3	21.17	2.413	A	0.9563
463.3	21.58	0.0229	A	0.9563
459.1	21.78	0.3203	A	0.9563
452.9	22.08	2.089	A	0.9563
450.5	22.2	10.96	A	0.9563
439.6	22.75	2.066	A	0.9563
436.9	22.89	6.249	A	0.9563
424.2	23.57	0.3455	A	0.9563
420.1	23.8	0.6101	A	0.9563
413.1	24.21	1.547	A	0.9563
396.8	25.2	18.91	A	0.9563
389.3	25.68	0.8698	A	0.9563
383.5	26.07	16.25	A	0.9563
364.7	27.42	1.307	A	0.9563
362	27.62	1.173	A	0.9563
337.7	29.61	3.368	A	0.9563
334.4	29.9	1.05	A	0.9563
333.5	29.99	2.406	A	0.9563
319	31.35	0.0912	A	0.9563
306.4	32.64	0.2507	A	0.9563
295	33.9	0.0897	A	0.9563
293.4	34.08	0.7118	A	0.9563
287.9	34.73	0.3167	A	0.9563
272.3	36.72	30.4	A	0.9563
264.4	37.81	0.0456	A	0.9563
258.4	38.71	3.444	A	0.9563
252.8	39.55	0.3944	A	0.9563
229.3	43.61	19.72	A	0.9563
205.1	48.75	0.0593	A	0.9563
179.2	55.8	0.347	A	0.9563
175.5	56.98	0.3511	A	0.9563
165.6	60.37	0.1606	A	0.9563
146.1	68.43	13.14	A	0.9563
144.1	69.39	8.25	A	0.9563
133.6	74.85	1.863	A	0.9563
123.3	81.08	8.612	A	0.9563
119.1	83.98	0.0951	A	0.9563
110.9	90.21	0.051	A	0.9563
105.7	94.59	1.833	A	0.9563
86.73	115.3	0.4252	A	0.9563
76.91	130	0.4177	A	0.9563
68.23	146.6	0.0023	A	0.9563
65.18	153.4	0.137	A	0.9563
49.74	201	0.3142	A	0.9563
47.09	212.3	0.1476	A	0.9563
31.25	320	0.2541	A	0.9563
23.63	423.3	0.0719	A	0.9563
10.87	919.7	0.015	A	0.9563
7.886	1268	0.0133	A	0.9563
4.801	2083	0.0119	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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