NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3152	3.172	5.194	A	0.9597
3151	3.173	14.69	A	0.9597
3128	3.197	57.47	A	0.9597
3124	3.201	49.56	A	0.9597
3121	3.204	22.41	A	0.9597
3120	3.205	21.89	A	0.9597
3120	3.206	35.3	A	0.9597
3109	3.216	2.281	A	0.9597
3108	3.218	5.192	A	0.9597
3105	3.22	0.5215	A	0.9597
3105	3.221	3.615	A	0.9597
3102	3.224	12.03	A	0.9597
3101	3.225	12.8	A	0.9597
3100	3.226	5.602	A	0.9597
3099	3.227	3.102	A	0.9597
3097	3.228	3.07	A	0.9597
3086	3.241	24.99	A	0.9597
3085	3.241	21.19	A	0.9597
3082	3.245	6.729	A	0.9597
3080	3.246	6.388	A	0.9597
3080	3.247	19.73	A	0.9597
3078	3.249	8.356	A	0.9597
3074	3.253	0.7135	A	0.9597
3073	3.254	0.1082	A	0.9597
1612	6.204	17.21	A	0.9691
1610	6.212	30.26	A	0.9691
1602	6.243	54.63	A	0.9691
1593	6.277	39.25	A	0.9691
1590	6.289	201.6	A	0.9691
1587	6.302	204.3	A	0.9691
1583	6.316	17.38	A	0.9691
1581	6.324	58.72	A	0.9691
1579	6.334	1108	A	0.9691
1572	6.36	126.9	A	0.9691
1571	6.366	844.5	A	0.9691
1565	6.391	310.1	A	0.9691
1564	6.395	87.76	A	0.9691
1542	6.484	1.953	A	0.9691
1537	6.504	58.1	A	0.9691
1521	6.574	107.8	A	0.9691
1508	6.631	17.23	A	0.9691
1503	6.654	25.01	A	0.9691
1499	6.671	9.151	A	0.9691
1494	6.692	14.6	A	0.9691
1489	6.716	1.094	A	0.9691
1479	6.762	49.2	A	0.9691
1477	6.769	3.124	A	0.9691
1472	6.795	53.76	A	0.9691
1470	6.805	27.72	A	0.9691
1458	6.858	1.567	A	0.9691
1455	6.874	66.07	A	0.9691
1441	6.94	16.19	A	0.9691
1432	6.981	2.908	A	0.9691
1427	7.008	1.43	A	0.9691
1413	7.079	16.21	A	0.9691
1402	7.131	21.48	A	0.9691
1397	7.159	91.9	A	0.9691
1384	7.226	8.03	A	0.9691
1378	7.256	55.41	A	0.9691
1372	7.286	27.5	A	0.9691
1368	7.308	49.04	A	0.9691
1362	7.341	12.22	A	0.9691
1361	7.349	16.45	A	0.9691
1351	7.4	8.636	A	0.9691
1341	7.46	223.9	A	0.9691
1338	7.472	20.93	A	0.9691
1338	7.474	89.62	A	0.9691
1334	7.495	80.28	A	0.9691
1331	7.515	112.8	A	0.9691
1326	7.54	66.5	A	0.9691
1324	7.555	73.65	A	0.9691
1319	7.58	161.9	A	0.9691
1317	7.593	14	A	0.9691
1309	7.642	13.16	A	0.9691
1293	7.736	53.59	A	0.9691
1278	7.826	331.2	A	0.9691
1270	7.873	104.8	A	0.9691
1260	7.935	39.55	A	0.9691
1259	7.94	1226	A	0.9691
1254	7.971	7.446	A	0.9691
1253	7.984	107.4	A	0.9691
1249	8.009	151.2	A	0.9691
1238	8.079	1028	A	0.9691
1230	8.132	1.472	A	0.9691
1225	8.164	80.42	A	0.9691
1216	8.221	23.93	A	0.9691
1211	8.259	84.13	A	0.9691
1199	8.337	32.53	A	0.9691
1186	8.43	23.68	A	0.9691
1183	8.456	23.73	A	0.9691
1178	8.492	36.54	A	0.9691
1173	8.528	8.118	A	0.9691
1165	8.58	6.934	A	0.9691
1154	8.669	2.378	A	0.9691
1145	8.736	20.38	A	0.9691
1124	8.898	19.96	A	0.9691
1115	8.971	232.4	A	0.9691
1112	8.995	5.689	A	0.9691
1110	9.008	6.451	A	0.9691
1106	9.042	73.3	A	0.9691
1094	9.141	4.903	A	0.9691
1082	9.242	25.67	A	0.9691
1080	9.263	51.14	A	0.9794
1076	9.29	8.385	A	0.9794
1070	9.349	17.91	A	0.9794
1057	9.462	8.447	A	0.9794
1046	9.56	89.02	A	0.9794
1034	9.67	1.13	A	0.9794
1003	9.972	1.41	A	0.9794
1000	9.999	12.24	A	0.9794
988.7	10.11	1.194	A	0.9794
978.1	10.22	0.0243	A	0.9794
975	10.26	0.0693	A	0.9794
963.3	10.38	0.0816	A	0.9794
961.1	10.4	0.0247	A	0.9794
958	10.44	0.0698	A	0.9794
954.3	10.48	0.0118	A	0.9794
938.4	10.66	0.2483	A	0.9794
936	10.68	0.4501	A	0.9794
928.4	10.77	0.5578	A	0.9794
920.5	10.86	0.039	A	0.9794
902	11.09	45.98	A	0.9794
895.9	11.16	0.12	A	0.9794
890.6	11.23	0.0353	A	0.9794
888.9	11.25	0.3039	A	0.9794
878.8	11.38	0.0317	A	0.9794
871.5	11.47	0.1828	A	0.9794
861.6	11.61	24.86	A	0.9794
854	11.71	0.4833	A	0.9794
853.1	11.72	0.052	A	0.9794
846.2	11.82	11.64	A	0.9794
827.4	12.09	71.24	A	0.9794
823.8	12.14	10.49	A	0.9794
817.9	12.23	32.28	A	0.9794
808.2	12.37	14.69	A	0.9794
803	12.45	12	A	0.9794
797.2	12.54	2.716	A	0.9794
796.9	12.55	2.352	A	0.9794
791.3	12.64	26.97	A	0.9794
787.2	12.7	10.36	A	0.9794
786.7	12.71	50.72	A	0.9794
761.7	13.13	0.753	A	0.9794
758.8	13.18	17.06	A	0.9794
758	13.19	84.77	A	0.9794
744.3	13.43	8.622	A	0.9794
743.8	13.44	0.7621	A	0.9794
741.9	13.48	23.88	A	0.9794
728.8	13.72	1.145	A	0.9794
728.3	13.73	0.8719	A	0.9794
725.7	13.78	1.445	A	0.9794
718.4	13.92	1.344	A	0.9794
710.8	14.07	3.581	A	0.9794
707.7	14.13	0.626	A	0.9794
694.8	14.39	5.102	A	0.9794
690.7	14.48	1.795	A	0.9794
684.1	14.62	2.576	A	0.9794
682.4	14.66	1.117	A	0.9794
679.6	14.71	2.17	A	0.9794
677	14.77	7.193	A	0.9794
666	15.02	0.0149	A	0.9794
656.8	15.23	5.947	A	0.9794
631.9	15.83	96.24	A	0.9794
628	15.92	1.566	A	0.9794
625.1	16	0.7935	A	0.9794
622.5	16.06	0.8757	A	0.9794
620	16.13	0.403	A	0.9794
612.9	16.32	1.683	A	0.9794
610.6	16.38	4.52	A	0.9794
608.2	16.44	0.0988	A	0.9794
591.4	16.91	1.326	A	0.9794
586.7	17.04	4.226	A	0.9794
582.9	17.15	5.072	A	0.9794
565.6	17.68	0.5256	A	0.9794
563.7	17.74	0.1581	A	0.9794
558	17.92	1.018	A	0.9794
552.8	18.09	2.404	A	0.9794
542.4	18.44	0.3721	A	0.9794
530.8	18.84	0.0146	A	0.9794
525.4	19.03	0.412	A	0.9794
522.6	19.13	0.714	A	0.9794
513.6	19.47	0.3932	A	0.9794
505.4	19.79	0.3868	A	0.9794
495.6	20.18	0.6621	A	0.9794
494.1	20.24	0.8036	A	0.9794
484.1	20.66	0.9921	A	0.9794
478.5	20.9	0.0152	A	0.9794
465.7	21.47	0.1438	A	0.9794
451.7	22.14	1.516	A	0.9794
445.6	22.44	0.3388	A	0.9794
436.7	22.9	1.434	A	0.9794
435.8	22.95	0.0331	A	0.9794
431.4	23.18	2.168	A	0.9794
420.2	23.8	8.296	A	0.9794
400.1	25	1.146	A	0.9794
396.5	25.22	5.115	A	0.9794
381	26.25	0.4357	A	0.9794
349.3	28.63	0.0497	A	0.9794
340.1	29.41	19.08	A	0.9794
330.4	30.27	2.797	A	0.9794
329.9	30.31	3.122	A	0.9794
324.6	30.81	2.2	A	0.9794
311.4	32.12	23.4	A	0.9794
305.1	32.78	0.1689	A	0.9794
302.8	33.02	0.9238	A	0.9794
300.3	33.3	0.3003	A	0.9794
279	35.85	0.8746	A	0.9794
262.5	38.1	3.59	A	0.9794
254	39.37	0.6995	A	0.9794
246.9	40.51	0.0957	A	0.9794
218.9	45.68	0.0683	A	0.9794
192.8	51.86	0.7875	A	0.9794
180.3	55.48	0.6993	A	0.9794
173.5	57.64	0.491	A	0.9794
157.1	63.66	0.2526	A	0.9794
144.2	69.35	0.4217	A	0.9794
133.9	74.66	0.0878	A	0.9794
124.2	80.49	2.119	A	0.9794
120.4	83.07	0.1636	A	0.9794
110.9	90.2	0.6536	A	0.9794
93.91	106.5	1	A	0.9794
81.78	122.3	0.165	A	0.9794
69.82	143.2	0.3467	A	0.9794
62.26	160.6	0.7888	A	0.9794
52.56	190.2	0.8192	A	0.9794
32.38	308.8	0.0434	A	0.9794
15.61	640.7	0.0107	A	0.9794
10.22	978.7	0.0099	A	0.9794
9.677	1033	0.0084	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