NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3131	3.193	0	A	0.9595
3131	3.194	43.22	B	0.9595
3107	3.218	0.1092	A	0.9595
3107	3.219	321.1	B	0.9595
3104	3.222	0.663	A	0.9595
3104	3.222	205.6	B	0.9595
3099	3.227	32.82	B	0.9595
3099	3.227	0.0001	A	0.9595
3095	3.231	0.1503	A	0.9595
3095	3.232	13.51	B	0.9595
3089	3.238	20.45	B	0.9595
3088	3.238	0.1145	A	0.9595
3085	3.242	0.005	A	0.9595
3084	3.242	8.479	B	0.9595
3082	3.245	15.44	B	0.9595
3082	3.245	0.0007	A	0.9595
3071	3.257	0.0033	A	0.9595
3071	3.257	2.349	B	0.9595
3060	3.268	0.0521	A	0.9595
3060	3.268	254.2	B	0.9595
3043	3.286	0.5827	A	0.9595
3043	3.286	135.7	B	0.9595
3042	3.287	0.0051	A	0.9595
3042	3.287	57.15	B	0.9595
3040	3.289	0.7321	A	0.9595
3040	3.289	126.6	B	0.9595
1583	6.316	0.0035	A	0.9523
1583	6.318	0.4614	B	0.9523
1576	6.346	0.0191	A	0.9523
1568	6.379	812.4	B	0.9523
1566	6.385	0.6789	A	0.9523
1563	6.399	23.89	B	0.9523
1560	6.41	0.2598	A	0.9523
1554	6.436	171.6	B	0.9523
1549	6.457	76.7	B	0.9523
1549	6.457	0.0023	A	0.9523
1545	6.473	0.3	A	0.9523
1541	6.491	1504	B	0.9523
1538	6.501	0.7166	A	0.9523
1530	6.535	3171	B	0.9523
1522	6.572	0.1059	A	0.9523
1520	6.58	439.7	B	0.9523
1509	6.625	50.21	B	0.9523
1498	6.675	0.0095	A	0.9523
1489	6.716	65.87	B	0.9523
1480	6.755	0.6288	A	0.9523
1477	6.773	7.427	B	0.9523
1476	6.777	0.0137	A	0.9523
1467	6.817	334.6	B	0.9523
1467	6.818	0.7972	A	0.9523
1460	6.847	0.7611	A	0.9523
1458	6.861	270.9	B	0.9523
1451	6.891	203.9	B	0.9523
1449	6.903	0.0422	A	0.9523
1435	6.968	0.0607	A	0.9523
1434	6.974	23.85	B	0.9523
1424	7.022	0.1127	A	0.9523
1407	7.11	25.86	B	0.9523
1402	7.135	0.515	A	0.9523
1397	7.157	31.57	B	0.9523
1383	7.228	21.8	B	0.9523
1380	7.248	0.154	A	0.9523
1370	7.3	0.0075	A	0.9523
1366	7.322	24.8	B	0.9523
1358	7.364	0.0518	A	0.9523
1347	7.426	135.1	B	0.9523
1346	7.431	0.2903	A	0.9523
1343	7.449	118.7	B	0.9523
1341	7.456	0.0001	A	0.9523
1341	7.456	62.52	B	0.9523
1331	7.513	0.0155	A	0.9523
1318	7.585	0.0178	A	0.9523
1318	7.589	318.3	B	0.9523
1313	7.615	72.95	B	0.9523
1311	7.625	0.0279	A	0.9523
1308	7.647	0.3354	A	0.9523
1305	7.666	12.9	B	0.9523
1299	7.699	753.8	B	0.9523
1297	7.713	110.9	B	0.9523
1296	7.719	0.0033	A	0.9523
1293	7.734	0.066	A	0.9523
1285	7.783	115	B	0.9523
1277	7.834	0.6607	A	0.9523
1260	7.935	61.42	B	0.9523
1259	7.943	0.2297	A	0.9523
1255	7.968	0.0004	A	0.9523
1248	8.014	1543	B	0.9523
1244	8.041	301.1	B	0.9523
1240	8.064	44.41	B	0.9523
1236	8.088	0.4211	A	0.9523
1230	8.131	790.4	B	0.9523
1228	8.144	0.2976	A	0.9523
1224	8.172	0.0029	A	0.9523
1207	8.285	5250	B	0.9523
1205	8.3	0.6294	A	0.9523
1197	8.352	2.496	B	0.9523
1187	8.422	4.025	A	0.9523
1185	8.44	302.3	B	0.9523
1184	8.447	0.0061	A	0.9523
1177	8.496	0.1543	A	0.9523
1174	8.52	333.5	B	0.9523
1166	8.578	0.2155	A	0.9523
1153	8.67	38.09	B	0.9523
1143	8.75	0.0921	A	0.9523
1133	8.827	7.922	B	0.9523
1113	8.985	0.0173	A	0.9523
1107	9.035	153.2	B	0.9523
1101	9.079	0.5893	A	0.9523
1101	9.085	5.73	B	0.9523
1098	9.104	54.4	B	0.9523
1081	9.253	0.0155	A	0.9523
1073	9.319	63.23	B	0.9523
1069	9.352	0.0376	A	0.9523
1060	9.432	45.65	B	0.9523
1058	9.45	0.3152	A	0.9523
1043	9.584	0.1409	A	0.9563
1043	9.589	414.2	B	0.9563
1030	9.709	38.92	B	0.9563
1017	9.832	0.2575	A	0.9563
1007	9.935	3.865	B	0.9563
989.5	10.11	17.03	B	0.9563
988.7	10.11	0.0089	A	0.9563
962.7	10.39	0.011	A	0.9563
962.7	10.39	0.0008	B	0.9563
953.1	10.49	0.1131	A	0.9563
947.1	10.56	0.3863	B	0.9563
946.7	10.56	1.776	A	0.9563
945	10.58	0.4068	A	0.9563
944.6	10.59	0.5182	B	0.9563
926.9	10.79	0.0944	B	0.9563
926.6	10.79	0.9782	A	0.9563
913	10.95	0.5005	A	0.9563
912.9	10.95	0.0569	B	0.9563
905.5	11.04	31.67	B	0.9563
873	11.45	262.1	B	0.9563
862.3	11.6	0.1699	A	0.9563
861.8	11.6	3.161	B	0.9563
856.9	11.67	19.48	A	0.9563
850.5	11.76	0.0965	A	0.9563
848	11.79	0.4696	B	0.9563
847.1	11.81	0.018	A	0.9563
843.1	11.86	12.4	B	0.9563
841.1	11.89	0.2335	A	0.9563
839.6	11.91	2.463	B	0.9563
837.3	11.94	12	B	0.9563
834.6	11.98	5.919	A	0.9563
819	12.21	0.0298	A	0.9563
809.9	12.35	0.6018	B	0.9563
806.9	12.39	0.948	A	0.9563
803.1	12.45	0.0326	B	0.9563
801	12.48	0.5237	A	0.9563
797.9	12.53	18.83	B	0.9563
790	12.66	0.1532	A	0.9563
784.2	12.75	0.6681	B	0.9563
780.9	12.81	100.7	A	0.9563
762.6	13.11	0.6966	B	0.9563
761.9	13.13	13.71	B	0.9563
761.4	13.13	36.4	A	0.9563
752.6	13.29	0.08	A	0.9563
751.7	13.3	2.918	B	0.9563
744.2	13.44	3.17	A	0.9563
742.1	13.47	1.195	B	0.9563
741.8	13.48	179.3	A	0.9563
734.8	13.61	0.0167	A	0.9563
728.4	13.73	0.0679	A	0.9563
728.4	13.73	0.1328	B	0.9563
713.8	14.01	1.337	B	0.9563
713.7	14.01	2.77	A	0.9563
713.3	14.02	1.572	B	0.9563
707	14.14	0.64	B	0.9563
697.7	14.33	16.74	B	0.9563
692.6	14.44	0.0434	A	0.9563
686	14.58	18.14	A	0.9563
683.1	14.64	1.433	B	0.9563
666.5	15	13.08	B	0.9563
661.1	15.13	0.0097	A	0.9563
658.4	15.19	0.2767	A	0.9563
635.1	15.74	0.4049	B	0.9563
628.2	15.92	0.5558	B	0.9563
628	15.92	0	A	0.9563
624	16.02	0.967	A	0.9563
620.1	16.13	3.548	B	0.9563
619.8	16.13	0.0014	A	0.9563
616.8	16.21	54.63	B	0.9563
611.8	16.35	0.0112	A	0.9563
608.3	16.44	0.0022	A	0.9563
600.9	16.64	0.4852	B	0.9563
590.1	16.95	0.6981	B	0.9563
578.8	17.28	3.506	A	0.9563
568.3	17.6	0.0146	A	0.9563
567.3	17.63	0.0362	A	0.9563
564.7	17.71	1.738	B	0.9563
560.7	17.83	1.272	B	0.9563
556.8	17.96	0.3377	B	0.9563
548.9	18.22	0.0878	B	0.9563
533.8	18.74	0.0043	A	0.9563
530.4	18.85	35.52	B	0.9563
526.4	19	0.0191	A	0.9563
517.9	19.31	0.0028	A	0.9563
515.3	19.41	0.2652	B	0.9563
506.3	19.75	0.1919	A	0.9563
498.7	20.05	24.52	B	0.9563
488.4	20.47	0.0714	B	0.9563
488.1	20.49	0.0522	A	0.9563
479.2	20.87	0.8213	B	0.9563
473.4	21.12	0.9572	A	0.9563
454.7	21.99	0.2745	A	0.9563
453.6	22.05	4.582	B	0.9563
438.4	22.81	0.0646	B	0.9563
436.1	22.93	3.396	A	0.9563
434.4	23.02	4.462	B	0.9563
426.7	23.44	0.0276	A	0.9563
417.7	23.94	143	B	0.9563
410.6	24.36	0.0014	A	0.9563
397.3	25.17	0.0796	B	0.9563
372	26.88	0.2605	A	0.9563
363.3	27.53	0.0078	A	0.9563
337.2	29.65	0.0688	A	0.9563
332.7	30.05	2.181	B	0.9563
330.8	30.23	1.596	A	0.9563
322.4	31.02	45.23	B	0.9563
315.6	31.68	6.939	B	0.9563
312.6	31.99	5.085	B	0.9563
307.9	32.48	0.0003	A	0.9563
292.6	34.18	0.0037	A	0.9563
290.2	34.46	0.0222	B	0.9563
287.8	34.75	0.1288	B	0.9563
274.2	36.47	0.3628	A	0.9563
268.5	37.24	0.6719	B	0.9563
258.8	38.64	0.0635	A	0.9563
234.2	42.69	0.0025	A	0.9563
220.6	45.32	2.912	B	0.9563
190.2	52.58	0.4654	B	0.9563
179.7	55.66	0.3899	A	0.9563
170.7	58.6	0.0595	A	0.9563
147.1	67.99	0.1085	A	0.9563
141	70.91	0.0819	A	0.9563
138.4	72.27	0.058	B	0.9563
131	76.35	0.0556	B	0.9563
121.1	82.61	1.749	A	0.9563
119.2	83.89	0.0184	B	0.9563
112.1	89.17	0.0044	A	0.9563
79.89	125.2	0.2067	B	0.9563
76.18	131.3	0.006	B	0.9563
72.09	138.7	0.0784	A	0.9563
69.14	144.6	0.0151	B	0.9563
57.74	173.2	0.3741	A	0.9563
31.58	316.6	0.0171	A	0.9563
30.85	324.1	0.0012	B	0.9563
12.03	831.5	0.0008	B	0.9563
9.06	1104	0.001	A	0.9563
7.546	1325	0.0084	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