NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3131	3.194	16.21	A	0.9597
3105	3.221	96.01	A	0.9597
3103	3.222	140.1	A	0.9597
3099	3.226	62.6	A	0.9597
3099	3.227	65	A	0.9597
3098	3.228	36.76	A	0.9597
3097	3.229	37.47	A	0.9597
3096	3.23	4.263	A	0.9597
3091	3.235	10.54	A	0.9597
3084	3.243	0.735	A	0.9597
3083	3.244	2.541	A	0.9597
3081	3.245	0.2673	A	0.9597
3079	3.248	8.148	A	0.9597
3077	3.249	8.692	A	0.9597
3069	3.258	0.9149	A	0.9597
3068	3.26	0.2652	A	0.9597
3067	3.26	1.881	A	0.9597
3059	3.269	94.05	A	0.9597
3057	3.271	91.47	A	0.9597
3045	3.284	46.3	A	0.9597
3042	3.287	16.97	A	0.9597
3041	3.289	22.67	A	0.9597
3039	3.29	107.6	A	0.9597
3034	3.296	93.52	A	0.9597
1608	6.22	21.96	A	0.9691
1608	6.22	20.89	A	0.9691
1603	6.238	127.6	A	0.9691
1595	6.271	159.3	A	0.9691
1591	6.286	390.2	A	0.9691
1583	6.316	83.48	A	0.9691
1580	6.329	0.3018	A	0.9691
1578	6.337	498.7	A	0.9691
1572	6.363	649.1	A	0.9691
1568	6.378	58.58	A	0.9691
1563	6.397	94.32	A	0.9691
1553	6.437	90.44	A	0.9691
1541	6.487	95.43	A	0.9691
1536	6.51	163.5	A	0.9691
1528	6.547	32.12	A	0.9691
1520	6.579	510.3	A	0.9691
1511	6.619	179.4	A	0.9691
1501	6.663	1111	A	0.9691
1495	6.689	173.3	A	0.9691
1488	6.719	301.1	A	0.9691
1484	6.738	459	A	0.9691
1476	6.773	25.07	A	0.9691
1473	6.791	46.6	A	0.9691
1466	6.823	923.5	A	0.9691
1461	6.843	127.9	A	0.9691
1450	6.898	19.66	A	0.9691
1445	6.92	22.64	A	0.9691
1436	6.964	9.768	A	0.9691
1420	7.044	53.39	A	0.9691
1409	7.099	12.26	A	0.9691
1406	7.113	167	A	0.9691
1393	7.178	20.18	A	0.9691
1388	7.205	0.8443	A	0.9691
1379	7.251	36.21	A	0.9691
1368	7.308	25.82	A	0.9691
1362	7.345	82.25	A	0.9691
1361	7.348	28.49	A	0.9691
1352	7.395	92.79	A	0.9691
1346	7.428	50.76	A	0.9691
1343	7.446	126.9	A	0.9691
1337	7.477	40.87	A	0.9691
1332	7.505	212.9	A	0.9691
1329	7.523	205.4	A	0.9691
1322	7.567	64.16	A	0.9691
1318	7.586	115.1	A	0.9691
1314	7.609	10.95	A	0.9691
1308	7.646	274.2	A	0.9691
1305	7.663	115.3	A	0.9691
1298	7.704	29.15	A	0.9691
1294	7.725	199.1	A	0.9691
1287	7.769	114.5	A	0.9691
1270	7.876	58.82	A	0.9691
1264	7.909	25.77	A	0.9691
1254	7.977	1.219	A	0.9691
1253	7.983	167.2	A	0.9691
1247	8.018	127.4	A	0.9691
1246	8.028	109.1	A	0.9691
1240	8.064	80.36	A	0.9691
1236	8.09	0.7755	A	0.9691
1225	8.163	36.31	A	0.9691
1223	8.175	38	A	0.9691
1217	8.216	421.9	A	0.9691
1201	8.325	23.54	A	0.9691
1189	8.412	4977	A	0.9691
1185	8.441	475.6	A	0.9691
1168	8.561	62.6	A	0.9691
1164	8.592	5.157	A	0.9691
1161	8.612	388.1	A	0.9691
1158	8.635	384	A	0.9691
1148	8.713	10.01	A	0.9691
1135	8.807	10.16	A	0.9691
1128	8.862	3.313	A	0.9691
1115	8.966	170.8	A	0.9691
1107	9.035	21.79	A	0.9691
1105	9.047	33.39	A	0.9691
1100	9.088	39.69	A	0.9691
1085	9.214	13.25	A	0.9691
1081	9.251	1.108	A	0.9794
1072	9.33	28.87	A	0.9794
1063	9.407	35.46	A	0.9794
1061	9.427	22.84	A	0.9794
1054	9.485	198.8	A	0.9794
1041	9.607	12.03	A	0.9794
1026	9.746	7.34	A	0.9794
996.2	10.04	7.558	A	0.9794
995.1	10.05	0.0315	A	0.9794
988.5	10.12	1.798	A	0.9794
936.2	10.68	212.3	A	0.9794
935.7	10.69	2.349	A	0.9794
931.9	10.73	0.0278	A	0.9794
920.7	10.86	0.6251	A	0.9794
914.8	10.93	0.1094	A	0.9794
910.4	10.98	0.1343	A	0.9794
899.7	11.12	9.685	A	0.9794
898.7	11.13	0.4334	A	0.9794
896	11.16	0.2189	A	0.9794
877.7	11.39	0.6838	A	0.9794
874.1	11.44	26.47	A	0.9794
872.9	11.46	1.604	A	0.9794
867.5	11.53	0.0482	A	0.9794
857.3	11.66	71.51	A	0.9794
848.7	11.78	29.29	A	0.9794
842.4	11.87	3.588	A	0.9794
833	12	1.481	A	0.9794
830.8	12.04	0.0416	A	0.9794
812.9	12.3	60.45	A	0.9794
804.4	12.43	0.6664	A	0.9794
801.2	12.48	11.98	A	0.9794
790.8	12.64	1.441	A	0.9794
788.8	12.68	3.619	A	0.9794
784.1	12.75	17.74	A	0.9794
778.8	12.84	1.642	A	0.9794
774.8	12.91	4.58	A	0.9794
773.4	12.93	6.997	A	0.9794
770.3	12.98	7.358	A	0.9794
766.2	13.05	5.55	A	0.9794
764.4	13.08	21.41	A	0.9794
760	13.16	41.64	A	0.9794
747.1	13.39	54.28	A	0.9794
744.7	13.43	42.51	A	0.9794
736.3	13.58	15.12	A	0.9794
733.2	13.64	4.938	A	0.9794
732.3	13.66	19.32	A	0.9794
729.4	13.71	9.882	A	0.9794
724.5	13.8	0.9243	A	0.9794
722.5	13.84	3.307	A	0.9794
719.2	13.9	0.7985	A	0.9794
716.2	13.96	0.9283	A	0.9794
706.1	14.16	3.673	A	0.9794
705.1	14.18	4.684	A	0.9794
696.7	14.35	1.319	A	0.9794
683.7	14.63	11.28	A	0.9794
683	14.64	14.36	A	0.9794
672.5	14.87	2.133	A	0.9794
667.1	14.99	1.795	A	0.9794
649	15.41	2.347	A	0.9794
638	15.67	0.361	A	0.9794
634.3	15.77	4.674	A	0.9794
623.1	16.05	4.036	A	0.9794
620.6	16.11	0.3626	A	0.9794
619.8	16.13	2.735	A	0.9794
615.7	16.24	0.1876	A	0.9794
612.3	16.33	7.084	A	0.9794
608.9	16.42	17.62	A	0.9794
602.4	16.6	0.1198	A	0.9794
598	16.72	1.595	A	0.9794
591.6	16.9	3.49	A	0.9794
576.6	17.34	0.0975	A	0.9794
568.9	17.58	1.831	A	0.9794
565.3	17.69	0.325	A	0.9794
553.9	18.05	0.7989	A	0.9794
546.6	18.29	1.073	A	0.9794
544.2	18.38	1.177	A	0.9794
537.1	18.62	1.06	A	0.9794
531.3	18.82	0.0782	A	0.9794
523.3	19.11	6.077	A	0.9794
509.4	19.63	2.208	A	0.9794
507.8	19.69	0.8114	A	0.9794
493.7	20.26	0.9046	A	0.9794
486.4	20.56	6.819	A	0.9794
483.3	20.69	0.1013	A	0.9794
476	21.01	49.44	A	0.9794
473	21.14	0.7234	A	0.9794
465.1	21.5	0.726	A	0.9794
443.3	22.56	1.019	A	0.9794
439.7	22.74	2.993	A	0.9794
436.4	22.92	35.17	A	0.9794
430.3	23.24	2.521	A	0.9794
417.8	23.94	13.87	A	0.9794
410.4	24.36	70.92	A	0.9794
391.4	25.55	32.31	A	0.9794
388.6	25.74	0.3384	A	0.9794
361.9	27.63	4.516	A	0.9794
357.9	27.94	0.3352	A	0.9794
330.9	30.22	5.253	A	0.9794
330	30.3	2.965	A	0.9794
316.6	31.58	9.152	A	0.9794
312.6	31.99	0.7314	A	0.9794
306.6	32.62	0.0802	A	0.9794
300.1	33.32	8.683	A	0.9794
293.1	34.12	0.1851	A	0.9794
283.3	35.3	0.1258	A	0.9794
277.8	36	0.5689	A	0.9794
266.5	37.52	2.486	A	0.9794
240.3	41.62	0.0579	A	0.9794
233.5	42.82	6.072	A	0.9794
207.2	48.27	0.0921	A	0.9794
187.7	53.29	4.769	A	0.9794
173.7	57.56	5.02	A	0.9794
156.4	63.94	0.5757	A	0.9794
142.4	70.25	0.6402	A	0.9794
123.3	81.07	0.174	A	0.9794
121.2	82.5	0.9428	A	0.9794
120.3	83.12	0.1138	A	0.9794
106	94.3	0.0099	A	0.9794
84.68	118.1	0.3317	A	0.9794
73.76	135.6	0.1552	A	0.9794
69.37	144.2	0.0258	A	0.9794
64.41	155.3	0.1469	A	0.9794
29.8	335.6	0.0084	A	0.9794
26.74	374	0.0003	A	0.9794
18.99	526.5	0.0039	A	0.9794
10.04	996.1	0.01	A	0.9794
8.599	1163	0.0005	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