NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3119	3.206	11.95	A₁	0.9597
3114	3.212	0.566	B₂	0.9597
3105	3.221	0.4136	A₁	0.9597
3100	3.226	2.082	B₂	0.9597
3095	3.231	1.346	A₁	0.9597
3092	3.234	2.201	B₂	0.9597
3090	3.236	10.97	A₁	0.9597
3090	3.236	10.33	B₂	0.9597
3089	3.237	7.116	A₁	0.9597
3081	3.245	0.0051	A₁	0.9597
3081	3.245	0.168	B₂	0.9597
3076	3.25	0.0517	B₂	0.9597
3076	3.251	0.2164	A₁	0.9597
3076	3.251	0.0106	B₂	0.9597
3072	3.255	1.77	A₁	0.9597
3072	3.255	2.468	B₂	0.9597
3072	3.256	3.727	A₁	0.9597
3071	3.256	0.1716	B₂	0.9597
3069	3.258	0.0016	B₂	0.9597
3069	3.258	0.0048	A₁	0.9597
1616	6.187	45.05	A₁	0.9691
1604	6.236	363.4	B₂	0.9691
1603	6.237	16.09	A₁	0.9691
1598	6.256	249.2	A₁	0.9691
1596	6.266	3.037	B₂	0.9691
1593	6.279	60.37	A₁	0.9691
1587	6.3	10.18	B₂	0.9691
1583	6.317	260.1	B₂	0.9691
1574	6.352	61.49	A₁	0.9691
1572	6.361	28.98	B₂	0.9691
1572	6.363	37.93	A₁	0.9691
1570	6.368	331.4	B₂	0.9691
1552	6.443	248.1	B₂	0.9691
1547	6.466	0.6307	A₁	0.9691
1545	6.473	38.06	B₂	0.9691
1538	6.503	10.24	A₁	0.9691
1524	6.561	103.8	A₁	0.9691
1523	6.564	33.49	B₂	0.9691
1508	6.631	4.914	A₁	0.9691
1499	6.672	78.23	B₂	0.9691
1492	6.7	9.873	A₁	0.9691
1486	6.731	57.58	B₂	0.9691
1480	6.755	228.4	B₂	0.9691
1472	6.794	37.67	A₁	0.9691
1463	6.834	62.89	A₁	0.9691
1462	6.839	3.076	B₂	0.9691
1459	6.854	57.34	B₂	0.9691
1451	6.891	16.89	B₂	0.9691
1446	6.914	40.16	A₁	0.9691
1439	6.951	0.0045	B₂	0.9691
1437	6.957	9.7	A₁	0.9691
1432	6.984	4.201	A₁	0.9691
1419	7.047	1.438	B₂	0.9691
1417	7.056	10.33	A₁	0.9691
1414	7.071	0.0164	B₂	0.9691
1409	7.098	55.45	B₂	0.9691
1407	7.108	0.6371	A₁	0.9691
1402	7.133	77.89	B₂	0.9691
1398	7.153	57.22	A₁	0.9691
1397	7.157	8.625	A₁	0.9691
1391	7.19	1.22	B₂	0.9691
1382	7.235	15.52	A₁	0.9691
1379	7.252	12.85	B₂	0.9691
1377	7.261	6.14	A₁	0.9691
1371	7.293	45.41	A₁	0.9691
1368	7.308	83	B₂	0.9691
1363	7.339	242.7	B₂	0.9691
1361	7.348	0.0034	A₁	0.9691
1349	7.41	118.2	A₁	0.9691
1349	7.413	327.5	B₂	0.9691
1344	7.439	6.49	A₁	0.9691
1334	7.496	127.5	B₂	0.9691
1333	7.499	227	A₁	0.9691
1326	7.543	5.256	B₂	0.9691
1323	7.56	22.14	A₁	0.9691
1316	7.6	28.63	A₁	0.9691
1292	7.741	54.93	B₂	0.9691
1289	7.757	2.077	B₂	0.9691
1285	7.78	12.4	A₁	0.9691
1277	7.828	52.36	B₂	0.9691
1273	7.854	57.01	A₁	0.9691
1271	7.87	41.2	A₁	0.9691
1265	7.903	37.08	B₂	0.9691
1253	7.978	471.3	A₁	0.9691
1227	8.15	18.59	A₁	0.9691
1223	8.18	22.83	B₂	0.9691
1222	8.18	120.6	A₁	0.9691
1213	8.242	1.343	B₂	0.9691
1206	8.292	17.35	A₁	0.9691
1198	8.35	0.032	B₂	0.9691
1191	8.399	129.9	A₁	0.9691
1190	8.407	67.8	B₂	0.9691
1176	8.506	0.5171	A₁	0.9691
1173	8.527	125.2	B₂	0.9691
1167	8.568	23.41	A₁	0.9691
1163	8.596	1.675	A₁	0.9691
1158	8.637	13.83	B₂	0.9691
1147	8.716	3.124	A₁	0.9691
1142	8.756	1.314	B₂	0.9691
1127	8.873	0.0101	A₁	0.9691
1111	9.004	6.881	B₂	0.9691
1102	9.075	0.1503	A₁	0.9691
1087	9.195	3.832	B₂	0.9691
1087	9.202	6.977	A₁	0.9691
1070	9.348	0.4964	B₂	0.9794
1061	9.422	3.736	A₁	0.9794
1033	9.683	1.67	A₁	0.9794
1016	9.844	0.0035	B₂	0.9794
996.3	10.04	8.408	A₁	0.9794
991.1	10.09	3.192	B₂	0.9794
990.3	10.1	0	A₂	0.9794
989.4	10.11	1.05	B₁	0.9794
983.1	10.17	0	A₂	0.9794
978.7	10.22	0.0477	B₁	0.9794
977.2	10.23	0	A₂	0.9794
965.2	10.36	26.51	B₂	0.9794
954.3	10.48	0	A₂	0.9794
949	10.54	43.41	B₁	0.9794
946	10.57	3.698	B₂	0.9794
941.3	10.62	0	A₂	0.9794
933.7	10.71	3.907	A₁	0.9794
925.8	10.8	51.88	B₁	0.9794
922.6	10.84	0	A₂	0.9794
915.5	10.92	36.94	B₁	0.9794
907.4	11.02	0.1346	B₂	0.9794
905	11.05	0	A₂	0.9794
888.8	11.25	0.0492	B₁	0.9794
887.3	11.27	0	A₂	0.9794
868.5	11.51	18.05	A₁	0.9794
861.3	11.61	0.4522	B₂	0.9794
840.3	11.9	0.2127	B₂	0.9794
831.2	12.03	1.945	A₁	0.9794
828	12.08	1.329	B₁	0.9794
822.5	12.16	6.435	B₁	0.9794
812	12.31	0	A₂	0.9794
810.5	12.34	0.0683	A₁	0.9794
803.5	12.45	0	A₂	0.9794
800.2	12.5	78.07	B₁	0.9794
798	12.53	0.4433	B₂	0.9794
796.4	12.56	17.59	B₁	0.9794
786.8	12.71	0.5929	A₁	0.9794
764.6	13.08	1.027	A₁	0.9794
763.2	13.1	2.787	B₂	0.9794
741.1	13.49	0	A₂	0.9794
740.8	13.5	1.198	B₂	0.9794
736.3	13.58	0.2512	B₁	0.9794
733.9	13.63	0	A₂	0.9794
727.5	13.75	0	A₂	0.9794
725.1	13.79	0.1032	A₁	0.9794
723.1	13.83	13.6	B₁	0.9794
715.8	13.97	0	A₂	0.9794
705	14.19	4.377	B₁	0.9794
695.8	14.37	0	A₂	0.9794
692.4	14.44	0.9197	B₂	0.9794
677.9	14.75	4.799	B₁	0.9794
670.6	14.91	0.7392	B₂	0.9794
658.6	15.18	2.035	B₁	0.9794
655.1	15.26	0.2545	B₂	0.9794
654.2	15.29	0	A₂	0.9794
641.8	15.58	2.019	A₁	0.9794
632.4	15.81	0.0729	A₁	0.9794
631.6	15.83	0.0141	B₁	0.9794
631.2	15.84	2.878	B₂	0.9794
624.3	16.02	0.0404	A₁	0.9794
617.8	16.19	0.1302	B₂	0.9794
610	16.39	0	A₂	0.9794
597.2	16.74	0	A₂	0.9794
596.5	16.77	0.1417	B₁	0.9794
596.1	16.78	0.1705	A₁	0.9794
593.7	16.84	2.67	A₁	0.9794
591	16.92	0	A₂	0.9794
583.3	17.15	4.274	B₁	0.9794
581.2	17.2	0	A₂	0.9794
576.2	17.35	2.979	B₁	0.9794
572.9	17.46	0.1636	B₂	0.9794
569.8	17.55	0	A₂	0.9794
555.3	18.01	8.217	B₁	0.9794
553.8	18.06	0	A₂	0.9794
549.2	18.21	0.2273	B₁	0.9794
545	18.35	0.0061	B₂	0.9794
544.6	18.36	15.26	A₁	0.9794
539.6	18.53	3.582	B₂	0.9794
535.5	18.67	0	A₂	0.9794
526.8	18.98	6.685	A₁	0.9794
519.2	19.26	1.827	B₁	0.9794
518.6	19.28	0.8758	B₂	0.9794
516.5	19.36	8.829	A₁	0.9794
499.8	20.01	0.0688	B₁	0.9794
494	20.24	0.0054	B₂	0.9794
488	20.49	0	A₂	0.9794
484.8	20.63	0.2156	B₂	0.9794
452.9	22.08	2.146	B₂	0.9794
444	22.52	0	A₂	0.9794
440.3	22.71	1.304	A₁	0.9794
426.9	23.43	0.146	A₁	0.9794
421.8	23.71	0.9763	B₁	0.9794
410.3	24.37	0	A₂	0.9794
403.1	24.8	0.0436	B₂	0.9794
391.7	25.53	0	A₂	0.9794
389.5	25.68	0.0283	B₁	0.9794
375.6	26.62	0.3085	B₁	0.9794
374.6	26.7	0	A₂	0.9794
373.8	26.75	2.274	B₂	0.9794
355.4	28.14	0	A₂	0.9794
341.6	29.28	0.2668	B₂	0.9794
336.9	29.68	0	A₂	0.9794
333.6	29.98	0.7291	A₁	0.9794
331.1	30.2	0	A₂	0.9794
330.7	30.24	0.7678	B₁	0.9794
310.8	32.17	3.475	A₁	0.9794
299	33.44	0.1211	B₁	0.9794
295.5	33.84	0.6029	A₁	0.9794
281.8	35.49	0	A₂	0.9794
268.5	37.24	2.335	B₁	0.9794
261.5	38.25	0	A₂	0.9794
246.9	40.51	3.729	B₁	0.9794
245.4	40.75	0.0907	A₁	0.9794
233.8	42.77	1.736	B₂	0.9794
226.8	44.1	0.0026	B₁	0.9794
225.2	44.4	1.146	B₂	0.9794
211.1	47.38	3.711	A₁	0.9794
198.2	50.45	2.528	B₁	0.9794
194.1	51.51	0	A₂	0.9794
166.6	60.02	0	A₂	0.9794
157.3	63.58	0.3012	B₁	0.9794
127	78.76	0	A₂	0.9794
124.2	80.48	0.0013	B₁	0.9794
118.4	84.44	0	A₂	0.9794
89.89	111.3	0.0525	B₁	0.9794
69.91	143	0	A₂	0.9794
63.56	157.3	1.623	B₁	0.9794
45.09	221.8	5.146	B₁	0.9794
36.36	275	0.0132	B₁	0.9794
26.19	381.8	0	A₂	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