NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3152	3.172	5.841	A	0.9597
3144	3.181	17.9	A	0.9597
3132	3.193	13.81	A	0.9597
3125	3.2	55.32	A	0.9597
3121	3.204	42.19	A	0.9597
3121	3.204	127.2	A	0.9597
3120	3.205	26.68	A	0.9597
3118	3.207	21.19	A	0.9597
3108	3.218	2.401	A	0.9597
3106	3.22	4.156	A	0.9597
3102	3.223	0.6426	A	0.9597
3102	3.224	3.889	A	0.9597
3101	3.225	6.624	A	0.9597
3099	3.227	2.974	A	0.9597
3099	3.227	23.1	A	0.9597
3097	3.229	8.196	A	0.9597
3094	3.232	2.893	A	0.9597
3085	3.242	39.74	A	0.9597
3083	3.244	17.33	A	0.9597
3082	3.245	29.55	A	0.9597
3080	3.246	1.922	A	0.9597
3080	3.247	17.73	A	0.9597
3078	3.249	7.26	A	0.9597
3077	3.25	9.354	A	0.9597
3072	3.255	0.3417	A	0.9597
3071	3.256	0.2115	A	0.9597
1611	6.206	0.0769	A	0.9691
1610	6.212	13.89	A	0.9691
1602	6.242	3.242	A	0.9691
1598	6.259	137.7	A	0.9691
1594	6.273	186.8	A	0.9691
1588	6.298	232.6	A	0.9691
1582	6.319	441.4	A	0.9691
1577	6.34	670.7	A	0.9691
1577	6.343	14.43	A	0.9691
1574	6.351	513.3	A	0.9691
1570	6.37	1851	A	0.9691
1568	6.376	117.3	A	0.9691
1557	6.424	90.88	A	0.9691
1545	6.471	35.14	A	0.9691
1540	6.496	32.04	A	0.9691
1531	6.53	40.02	A	0.9691
1507	6.636	0.628	A	0.9691
1500	6.668	19.31	A	0.9691
1495	6.689	232.6	A	0.9691
1491	6.709	17.93	A	0.9691
1489	6.716	2.422	A	0.9691
1481	6.751	167.1	A	0.9691
1474	6.786	1.283	A	0.9691
1471	6.8	25.11	A	0.9691
1463	6.836	110.4	A	0.9691
1454	6.876	48.24	A	0.9691
1447	6.911	348.5	A	0.9691
1441	6.941	1059	A	0.9691
1437	6.958	265.9	A	0.9691
1433	6.978	27.69	A	0.9691
1417	7.055	20.39	A	0.9691
1407	7.107	65.54	A	0.9691
1402	7.135	135.8	A	0.9691
1394	7.172	2.5	A	0.9691
1378	7.255	179.4	A	0.9691
1367	7.316	28.27	A	0.9691
1363	7.335	89.19	A	0.9691
1354	7.384	9.167	A	0.9691
1350	7.41	13.98	A	0.9691
1344	7.441	23.08	A	0.9691
1341	7.455	14.44	A	0.9691
1337	7.479	212	A	0.9691
1335	7.493	51.69	A	0.9691
1323	7.558	160.6	A	0.9691
1321	7.569	10.86	A	0.9691
1318	7.585	76.53	A	0.9691
1315	7.604	71.79	A	0.9691
1314	7.612	444.5	A	0.9691
1303	7.673	20.34	A	0.9691
1293	7.734	23.72	A	0.9691
1291	7.747	43.36	A	0.9691
1284	7.79	256.6	A	0.9691
1270	7.873	5.719	A	0.9691
1268	7.884	121.5	A	0.9691
1265	7.906	77.05	A	0.9691
1257	7.956	1593	A	0.9691
1253	7.983	170.5	A	0.9691
1251	7.992	86.88	A	0.9691
1242	8.051	119.1	A	0.9691
1235	8.097	1362	A	0.9691
1222	8.182	13.82	A	0.9691
1216	8.225	268.5	A	0.9691
1202	8.318	19.06	A	0.9691
1199	8.342	0.2958	A	0.9691
1194	8.374	57	A	0.9691
1180	8.476	1389	A	0.9691
1176	8.503	22.34	A	0.9691
1175	8.512	0.2809	A	0.9691
1166	8.573	39.59	A	0.9691
1156	8.648	15.74	A	0.9691
1148	8.714	2.82	A	0.9691
1128	8.865	54.59	A	0.9691
1122	8.915	5.633	A	0.9691
1111	9	15.9	A	0.9691
1110	9.009	18.36	A	0.9691
1106	9.038	888.4	A	0.9691
1098	9.111	3.471	A	0.9691
1091	9.169	282.5	A	0.9691
1089	9.184	63.26	A	0.9691
1088	9.195	20.6	A	0.9794
1079	9.27	13.91	A	0.9794
1070	9.35	14.17	A	0.9794
1067	9.369	0.3591	A	0.9794
1049	9.532	3.099	A	0.9794
1028	9.726	5.872	A	0.9794
1003	9.97	67.4	A	0.9794
1000	9.996	40.7	A	0.9794
990.6	10.1	4.179	A	0.9794
988.9	10.11	1.877	A	0.9794
976.1	10.25	0.0095	A	0.9794
973.4	10.27	0.148	A	0.9794
967	10.34	0.1676	A	0.9794
962.2	10.39	0.0447	A	0.9794
957.3	10.45	0.0908	A	0.9794
955.4	10.47	0.1156	A	0.9794
955.2	10.47	0.0754	A	0.9794
937.5	10.67	19.4	A	0.9794
928.9	10.77	0.1225	A	0.9794
927.6	10.78	0.6307	A	0.9794
899.8	11.11	1.035	A	0.9794
892.6	11.2	0.1853	A	0.9794
887.5	11.27	0.3287	A	0.9794
887.3	11.27	0.5047	A	0.9794
880.3	11.36	0.3073	A	0.9794
876.1	11.41	9.443	A	0.9794
862.7	11.59	42.78	A	0.9794
859	11.64	11.78	A	0.9794
855.5	11.69	0.7973	A	0.9794
852.2	11.74	15.47	A	0.9794
847.9	11.79	8.683	A	0.9794
836.5	11.95	84.91	A	0.9794
827.6	12.08	1.707	A	0.9794
814.4	12.28	0.1888	A	0.9794
812.3	12.31	3.778	A	0.9794
808.5	12.37	8.245	A	0.9794
799.4	12.51	3.69	A	0.9794
797.2	12.54	1.447	A	0.9794
793.4	12.6	22.88	A	0.9794
787.6	12.7	9.994	A	0.9794
783.2	12.77	73.52	A	0.9794
771.2	12.97	184.9	A	0.9794
757.2	13.21	58.65	A	0.9794
755.2	13.24	76.93	A	0.9794
748.5	13.36	3.91	A	0.9794
746.7	13.39	6.57	A	0.9794
744.2	13.44	0.9006	A	0.9794
742.3	13.47	16.38	A	0.9794
732.5	13.65	1.933	A	0.9794
729.3	13.71	8.11	A	0.9794
723.1	13.83	2.81	A	0.9794
721.6	13.86	0.5943	A	0.9794
716.5	13.96	93.02	A	0.9794
712	14.04	3.741	A	0.9794
699	14.31	0.7581	A	0.9794
692.7	14.44	11.83	A	0.9794
690.1	14.49	90.03	A	0.9794
685.5	14.59	18.78	A	0.9794
660.2	15.15	51.99	A	0.9794
654.8	15.27	5.097	A	0.9794
653.4	15.3	13.77	A	0.9794
646.6	15.46	21.46	A	0.9794
641.5	15.59	0.6176	A	0.9794
627.9	15.93	88.98	A	0.9794
617.2	16.2	1.983	A	0.9794
615.2	16.25	1.433	A	0.9794
611.9	16.34	2.251	A	0.9794
609.5	16.41	2.876	A	0.9794
604.6	16.54	0.2742	A	0.9794
593.3	16.86	3.163	A	0.9794
586.9	17.04	0.6352	A	0.9794
576.4	17.35	22.61	A	0.9794
571.2	17.51	16.18	A	0.9794
560.8	17.83	5.722	A	0.9794
547.7	18.26	0.6573	A	0.9794
539.7	18.53	31.4	A	0.9794
536.6	18.64	1.296	A	0.9794
532.5	18.78	1.685	A	0.9794
517.2	19.34	15.74	A	0.9794
508.2	19.68	2.659	A	0.9794
505.7	19.77	0.4303	A	0.9794
501.2	19.95	0.9044	A	0.9794
482.4	20.73	11.74	A	0.9794
481	20.79	22.92	A	0.9794
466.8	21.42	0.0587	A	0.9794
465.2	21.5	1.534	A	0.9794
458.8	21.8	5.14	A	0.9794
455.5	21.96	0.1846	A	0.9794
446.6	22.39	3.258	A	0.9794
438	22.83	1.206	A	0.9794
424.6	23.55	3.536	A	0.9794
414.1	24.15	2.517	A	0.9794
411.9	24.28	0.9747	A	0.9794
399.7	25.02	1.196	A	0.9794
395.1	25.31	6.781	A	0.9794
384.5	26.01	1.367	A	0.9794
372.8	26.82	0.6132	A	0.9794
346.4	28.87	2.835	A	0.9794
338.8	29.52	4.084	A	0.9794
322.3	31.03	0.9341	A	0.9794
320.5	31.2	9.292	A	0.9794
313.2	31.92	38.83	A	0.9794
306.1	32.67	8.597	A	0.9794
304.7	32.82	37.88	A	0.9794
282.7	35.38	43.23	A	0.9794
272	36.77	0.906	A	0.9794
268.4	37.26	17.78	A	0.9794
258.5	38.68	0.2087	A	0.9794
225.3	44.39	1.711	A	0.9794
209.9	47.64	1.561	A	0.9794
191.8	52.14	0.5315	A	0.9794
184	54.35	0.9814	A	0.9794
162.8	61.44	1.017	A	0.9794
156.2	64	10.57	A	0.9794
137.5	72.71	0.9632	A	0.9794
129.4	77.26	1.058	A	0.9794
122.9	81.33	0.1931	A	0.9794
114.2	87.53	0.9432	A	0.9794
111.5	89.72	0.2306	A	0.9794
111	90.1	1.287	A	0.9794
86.19	116	0.4556	A	0.9794
68.77	145.4	0.0078	A	0.9794
68.07	146.9	0.125	A	0.9794
52.57	190.2	0.2615	A	0.9794
44.17	226.4	0.68	A	0.9794
24.39	410	0.003	A	0.9794
16.77	596.3	0.0301	A	0.9794
9.647	1037	0.0245	A	0.9794
8.971	1115	0.0224	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