NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3147	3.178	0.3045	A	0.9597
3140	3.185	51.44	B	0.9597
3140	3.185	0.8965	A	0.9597
3132	3.193	2.504	B	0.9597
3123	3.202	54.41	A	0.9597
3122	3.203	11.03	B	0.9597
3121	3.204	2.495	A	0.9597
3118	3.207	62.87	A	0.9597
3118	3.207	81.98	B	0.9597
3106	3.219	0.036	A	0.9597
3105	3.221	0.9057	B	0.9597
3103	3.223	0.033	A	0.9597
3101	3.224	13.7	B	0.9597
3100	3.226	1.329	A	0.9597
3100	3.226	20.81	B	0.9597
3097	3.229	0.364	A	0.9597
3097	3.229	39.02	B	0.9597
3091	3.235	6.29	A	0.9597
3091	3.235	3.566	B	0.9597
3084	3.243	10.04	A	0.9597
3084	3.243	45.21	B	0.9597
3082	3.244	21.2	A	0.9597
3080	3.246	25.05	A	0.9597
3080	3.246	4.002	B	0.9597
3079	3.248	19.2	B	0.9597
3078	3.248	4.838	A	0.9597
3072	3.256	0.6067	A	0.9597
3072	3.256	0.3465	B	0.9597
3068	3.259	0.0214	A	0.9597
3068	3.259	0.1352	B	0.9597
1615	6.193	22.96	B	0.9691
1615	6.193	11.61	A	0.9691
1605	6.229	0.2365	A	0.9691
1605	6.23	4.305	B	0.9691
1597	6.264	99.02	B	0.9691
1595	6.27	23.71	A	0.9691
1593	6.276	26.67	A	0.9691
1586	6.305	513.8	B	0.9691
1579	6.334	281.4	A	0.9691
1576	6.344	0.4578	B	0.9691
1575	6.35	189	A	0.9691
1571	6.367	821.7	B	0.9691
1569	6.374	153.9	A	0.9691
1559	6.416	801.1	B	0.9691
1557	6.424	284	A	0.9691
1537	6.506	363	B	0.9691
1536	6.512	51.26	A	0.9691
1527	6.55	113	B	0.9691
1513	6.61	31.99	A	0.9691
1504	6.649	67.79	A	0.9691
1504	6.651	37.67	B	0.9691
1496	6.686	22.81	B	0.9691
1494	6.692	0.6802	A	0.9691
1485	6.735	134.5	B	0.9691
1471	6.798	113	A	0.9691
1466	6.822	179.3	B	0.9691
1461	6.842	38.12	B	0.9691
1456	6.869	10.55	A	0.9691
1451	6.89	54.97	B	0.9691
1451	6.891	8.978	A	0.9691
1445	6.92	76.7	A	0.9691
1440	6.944	871.8	B	0.9691
1436	6.966	65.79	A	0.9691
1435	6.97	438.8	B	0.9691
1425	7.016	71.29	B	0.9691
1414	7.073	16.97	A	0.9691
1403	7.128	85.78	A	0.9691
1397	7.159	1.002	B	0.9691
1380	7.249	111.7	B	0.9691
1370	7.299	124.4	A	0.9691
1355	7.38	41.44	B	0.9691
1352	7.396	6.011	A	0.9691
1346	7.429	22.54	B	0.9691
1341	7.455	17.31	A	0.9691
1338	7.474	0.1127	A	0.9691
1336	7.486	67.96	B	0.9691
1331	7.511	40.3	A	0.9691
1329	7.525	136.6	B	0.9691
1324	7.556	129.6	B	0.9691
1321	7.569	0.6159	A	0.9691
1318	7.588	26.34	A	0.9691
1317	7.595	10.06	B	0.9691
1310	7.631	3.39	A	0.9691
1310	7.636	150.1	B	0.9691
1298	7.702	7.747	B	0.9691
1296	7.713	74.42	A	0.9691
1292	7.738	1.878	A	0.9691
1289	7.757	142	B	0.9691
1289	7.758	261.5	A	0.9691
1283	7.796	203.4	B	0.9691
1263	7.918	1260	B	0.9691
1260	7.938	356.9	A	0.9691
1250	8.002	167.7	B	0.9691
1241	8.058	29.76	A	0.9691
1238	8.081	625.7	B	0.9691
1236	8.089	287.5	A	0.9691
1232	8.117	253.3	B	0.9691
1222	8.182	274.2	B	0.9691
1216	8.221	27.54	A	0.9691
1211	8.256	48.29	B	0.9691
1194	8.375	256.9	A	0.9691
1190	8.403	353.8	B	0.9691
1180	8.476	883.3	B	0.9691
1180	8.477	45.65	A	0.9691
1170	8.546	23.23	B	0.9691
1170	8.547	2.895	A	0.9691
1160	8.617	2105	B	0.9691
1157	8.641	43.95	A	0.9691
1152	8.678	9.045	B	0.9691
1134	8.82	0.0891	A	0.9691
1132	8.835	140.6	B	0.9691
1113	8.982	144.7	A	0.9691
1109	9.014	10.94	A	0.9691
1109	9.02	3.753	B	0.9691
1107	9.034	57.26	B	0.9691
1106	9.04	17.5	A	0.9691
1095	9.134	15.84	A	0.9691
1084	9.225	317.7	B	0.9794
1074	9.314	12.52	A	0.9794
1071	9.335	7.403	B	0.9794
1065	9.394	74.27	B	0.9794
1063	9.404	9.103	A	0.9794
1058	9.452	0.9829	A	0.9794
1053	9.495	11.35	B	0.9794
1020	9.805	188.4	B	0.9794
1004	9.959	4.785	A	0.9794
1000	9.998	0.7271	A	0.9794
995.8	10.04	23.85	A	0.9794
995.2	10.05	281.4	B	0.9794
988.4	10.12	16.23	A	0.9794
974.8	10.26	0.0003	A	0.9794
974.8	10.26	0.0794	B	0.9794
968.6	10.32	0.3273	B	0.9794
967.5	10.34	0.0024	A	0.9794
967.2	10.34	0.1937	B	0.9794
964.6	10.37	0.0567	A	0.9794
957.8	10.44	0.2254	B	0.9794
931.5	10.74	0.1668	A	0.9794
931.3	10.74	2.207	B	0.9794
922.6	10.84	366	B	0.9794
919.5	10.87	0.0032	A	0.9794
919.2	10.88	1.623	B	0.9794
900.4	11.11	0.1806	A	0.9794
893.6	11.19	3.306	A	0.9794
889.1	11.25	3.568	B	0.9794
883.2	11.32	0.0299	A	0.9794
873	11.45	284.8	B	0.9794
862.7	11.59	17.91	B	0.9794
858.8	11.64	0.117	A	0.9794
856.9	11.67	0.6889	B	0.9794
856.5	11.67	0.168	A	0.9794
853.4	11.72	2.147	B	0.9794
850.7	11.75	0.0277	A	0.9794
843.1	11.86	30.65	B	0.9794
837.4	11.94	1.692	A	0.9794
836.2	11.96	94.27	B	0.9794
824.1	12.13	0.4884	A	0.9794
823.4	12.14	10.04	B	0.9794
810.4	12.34	4.388	B	0.9794
799.1	12.51	1.416	A	0.9794
783.2	12.77	85.17	B	0.9794
780.2	12.82	16.7	A	0.9794
768.8	13.01	227.3	B	0.9794
767.6	13.03	0.5208	A	0.9794
766.7	13.04	7.887	B	0.9794
762.8	13.11	2.527	A	0.9794
762.4	13.12	34.68	B	0.9794
760.9	13.14	51.69	A	0.9794
755.7	13.23	3.039	A	0.9794
755.6	13.24	100.4	B	0.9794
739	13.53	0.1051	A	0.9794
733.9	13.63	11.1	B	0.9794
731	13.68	1.407	B	0.9794
725.3	13.79	5.397	A	0.9794
720.6	13.88	0.5417	A	0.9794
719.1	13.91	1.28	B	0.9794
714.3	14	31.56	B	0.9794
713.5	14.01	8.983	B	0.9794
712.8	14.03	0.917	A	0.9794
706.4	14.16	5.651	A	0.9794
704.3	14.2	68.47	B	0.9794
701.3	14.26	271	B	0.9794
688.6	14.52	2.297	B	0.9794
683.6	14.63	4.98	B	0.9794
681.4	14.68	0.018	A	0.9794
669.8	14.93	1.629	B	0.9794
658.7	15.18	0.0324	A	0.9794
653.6	15.3	0.108	A	0.9794
638.1	15.67	51.74	A	0.9794
628.2	15.92	28.67	A	0.9794
626.9	15.95	1.844	B	0.9794
619.3	16.15	5.09	A	0.9794
617.9	16.18	8.682	B	0.9794
617.7	16.19	7.837	A	0.9794
613.1	16.31	3.865	B	0.9794
612.5	16.33	5.915	A	0.9794
599.6	16.68	0.0437	B	0.9794
595.3	16.8	1.117	B	0.9794
573.1	17.45	2.839	B	0.9794
560.9	17.83	0.0622	B	0.9794
554.8	18.02	0.0581	A	0.9794
549.1	18.21	0.1239	A	0.9794
548.7	18.22	0.688	B	0.9794
540.5	18.5	11.32	A	0.9794
538.5	18.57	1.236	B	0.9794
533.2	18.76	0.8807	A	0.9794
530.8	18.84	1.035	B	0.9794
526.8	18.98	0.6848	A	0.9794
507.8	19.69	2.658	B	0.9794
492.4	20.31	1.018	A	0.9794
483.5	20.68	2.836	A	0.9794
482.8	20.71	4.239	B	0.9794
472	21.19	1.009	B	0.9794
460	21.74	0.0362	A	0.9794
455.8	21.94	10.72	B	0.9794
445.6	22.44	0.042	A	0.9794
442.5	22.6	10.74	B	0.9794
433.5	23.07	13.23	B	0.9794
428.3	23.35	0.9514	A	0.9794
427.9	23.37	12.56	B	0.9794
423.7	23.6	14.32	A	0.9794
413.7	24.17	0.9914	B	0.9794
411.2	24.32	0.0086	A	0.9794
403.1	24.81	2.036	A	0.9794
402.7	24.83	11.4	B	0.9794
395	25.32	1.136	A	0.9794
383	26.11	6.912	B	0.9794
377.6	26.48	25.33	B	0.9794
355.4	28.14	0.1123	A	0.9794
333.6	29.97	22.66	B	0.9794
320	31.25	9.184	A	0.9794
313.3	31.92	1.627	B	0.9794
298.4	33.51	1.636	B	0.9794
289.8	34.51	8.125	A	0.9794
284.2	35.19	0.3516	A	0.9794
272.7	36.66	2.289	B	0.9794
269	37.18	10.25	B	0.9794
267.8	37.34	0.0002	A	0.9794
238.8	41.87	0.0011	A	0.9794
222	45.05	161	B	0.9794
201	49.74	1.971	B	0.9794
197.3	50.69	0.5189	A	0.9794
193	51.81	0.0793	B	0.9794
188.8	52.95	0.1749	A	0.9794
151.9	65.85	0.1358	A	0.9794
146.7	68.15	75.97	B	0.9794
142	70.43	0.1248	A	0.9794
136	73.54	0.0927	A	0.9794
131.7	75.91	0.3193	B	0.9794
119.2	83.91	3.176	B	0.9794
113.6	88.04	0.1245	A	0.9794
99.95	100.1	0.161	B	0.9794
81.5	122.7	2.096	B	0.9794
74.14	134.9	0.0677	A	0.9794
71.75	139.4	0.0092	A	0.9794
71.28	140.3	0.2602	B	0.9794
48.07	208	0.6175	B	0.9794
41.64	240.1	0.0061	A	0.9794
37.99	263.2	0.0737	A	0.9794
35.85	278.9	0.8913	B	0.9794
22.78	438.9	0.6176	B	0.9794
12.03	831.5	0.0052	A	0.9794
10.51	951.5	0.0252	A	0.9794
8.287	1207	0.0348	B	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