NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3089	3.238	96.13	A	0.9595
3069	3.258	22.17	A	0.9595
3067	3.261	154.3	A	0.9595
3062	3.266	114.8	A	0.9595
3054	3.275	131.9	A	0.9595
3053	3.275	224	A	0.9595
3052	3.277	115.3	A	0.9595
3045	3.284	5.421	A	0.9595
3041	3.288	73.25	A	0.9595
3040	3.29	2.914	A	0.9595
3039	3.291	47.29	A	0.9595
3036	3.294	1.572	A	0.9595
3035	3.294	4.311	A	0.9595
3035	3.295	51.64	A	0.9595
3034	3.296	24.39	A	0.9595
3032	3.298	49.04	A	0.9595
3031	3.299	8.29	A	0.9595
3029	3.301	0.4451	A	0.9595
3029	3.302	2.64	A	0.9595
3027	3.303	0.1108	A	0.9595
1640	6.098	0.4722	A	0.9523
1608	6.217	16.38	A	0.9523
1603	6.24	2.421	A	0.9523
1601	6.247	3.281	A	0.9523
1592	6.281	28.26	A	0.9523
1587	6.301	48.2	A	0.9523
1578	6.337	2.759	A	0.9523
1571	6.367	9.634	A	0.9523
1564	6.395	30.55	A	0.9523
1557	6.424	32.69	A	0.9523
1554	6.436	2.541	A	0.9523
1553	6.44	16.64	A	0.9523
1536	6.508	76.75	A	0.9523
1533	6.521	3.706	A	0.9523
1528	6.544	12.66	A	0.9523
1520	6.579	2.287	A	0.9523
1509	6.629	33.73	A	0.9523
1502	6.659	25.23	A	0.9523
1501	6.663	89.21	A	0.9523
1487	6.725	7.985	A	0.9523
1479	6.763	5.115	A	0.9523
1475	6.779	5.84	A	0.9523
1468	6.812	10.58	A	0.9523
1465	6.828	15.14	A	0.9523
1455	6.873	9.276	A	0.9523
1451	6.893	3.51	A	0.9523
1447	6.909	0.2208	A	0.9523
1444	6.927	7.014	A	0.9523
1439	6.948	8.397	A	0.9523
1437	6.958	12.59	A	0.9523
1430	6.994	13.17	A	0.9523
1425	7.015	3.732	A	0.9523
1420	7.042	12.85	A	0.9523
1415	7.067	1.344	A	0.9523
1407	7.107	11.48	A	0.9523
1399	7.148	7.785	A	0.9523
1398	7.155	8.531	A	0.9523
1394	7.173	4.822	A	0.9523
1392	7.183	10.45	A	0.9523
1379	7.25	18.13	A	0.9523
1377	7.261	4.739	A	0.9523
1374	7.28	2.835	A	0.9523
1359	7.358	8.17	A	0.9523
1356	7.373	9.585	A	0.9523
1353	7.39	0.5793	A	0.9523
1351	7.403	9.844	A	0.9523
1343	7.444	1.468	A	0.9523
1343	7.447	22.02	A	0.9523
1335	7.491	5.396	A	0.9523
1334	7.497	64.26	A	0.9523
1330	7.517	29.43	A	0.9523
1325	7.548	44.12	A	0.9523
1318	7.589	3.185	A	0.9523
1314	7.613	48	A	0.9523
1312	7.623	7.33	A	0.9523
1309	7.638	8.74	A	0.9523
1301	7.688	99.47	A	0.9523
1294	7.727	57.79	A	0.9523
1287	7.772	32.83	A	0.9523
1277	7.83	7.501	A	0.9523
1269	7.882	9.884	A	0.9523
1268	7.887	5.859	A	0.9523
1259	7.942	8.455	A	0.9523
1252	7.99	3.863	A	0.9523
1246	8.025	16.86	A	0.9523
1242	8.053	22.96	A	0.9523
1238	8.075	50.21	A	0.9523
1233	8.113	3.572	A	0.9523
1229	8.136	88.51	A	0.9523
1224	8.169	8.347	A	0.9523
1212	8.251	16.46	A	0.9523
1202	8.318	35.26	A	0.9523
1200	8.335	24.18	A	0.9523
1191	8.394	36.09	A	0.9523
1180	8.474	10.79	A	0.9523
1177	8.493	90.26	A	0.9523
1171	8.542	14.55	A	0.9523
1168	8.559	13.1	A	0.9523
1160	8.619	43.33	A	0.9523
1158	8.636	36.69	A	0.9523
1154	8.669	103.6	A	0.9523
1151	8.689	30.26	A	0.9523
1146	8.726	25.11	A	0.9523
1142	8.753	61.26	A	0.9523
1135	8.807	15.39	A	0.9523
1121	8.921	4.517	A	0.9523
1106	9.044	23.97	A	0.9523
1092	9.158	23.67	A	0.9523
1086	9.21	10.6	A	0.9523
1069	9.357	1.968	A	0.9523
1060	9.435	3.574	A	0.9563
1046	9.565	3.532	A	0.9563
1037	9.645	6.388	A	0.9563
1024	9.77	4.709	A	0.9563
1010	9.903	4.397	A	0.9563
994.8	10.05	5.883	A	0.9563
988.6	10.12	6.08	A	0.9563
965.9	10.35	5.693	A	0.9563
961.6	10.4	0.9639	A	0.9563
958.2	10.44	1.639	A	0.9563
956.7	10.45	0.3755	A	0.9563
956.1	10.46	1.274	A	0.9563
950.2	10.52	0.6508	A	0.9563
938.3	10.66	0.4746	A	0.9563
930.9	10.74	4.768	A	0.9563
926.9	10.79	0.6348	A	0.9563
911	10.98	0.2074	A	0.9563
909.3	11	2.49	A	0.9563
884.4	11.31	1.426	A	0.9563
877	11.4	105.2	A	0.9563
876	11.41	3.827	A	0.9563
874.1	11.44	72.71	A	0.9563
865.4	11.56	36.22	A	0.9563
856.8	11.67	3.437	A	0.9563
852.8	11.73	15.85	A	0.9563
850.4	11.76	19.72	A	0.9563
844	11.85	2.895	A	0.9563
834.4	11.98	1.276	A	0.9563
828	12.08	0.8742	A	0.9563
822.4	12.16	24.5	A	0.9563
820.4	12.19	1.719	A	0.9563
811.2	12.33	0.4379	A	0.9563
801.5	12.48	1.763	A	0.9563
797.9	12.53	1.752	A	0.9563
796.1	12.56	2.442	A	0.9563
792.5	12.62	0.5876	A	0.9563
782.9	12.77	0.8923	A	0.9563
781.4	12.8	2.739	A	0.9563
777.9	12.85	2.205	A	0.9563
775.2	12.9	1.366	A	0.9563
772.2	12.95	11.52	A	0.9563
768.6	13.01	1.15	A	0.9563
767	13.04	5.838	A	0.9563
766.8	13.04	7.151	A	0.9563
763.8	13.09	1.598	A	0.9563
760.6	13.15	1.013	A	0.9563
758.3	13.19	1.074	A	0.9563
752.3	13.29	1.95	A	0.9563
739.7	13.52	3.658	A	0.9563
732.4	13.65	0.9505	A	0.9563
731.9	13.66	0.916	A	0.9563
722.9	13.83	1.38	A	0.9563
715.4	13.98	0.5167	A	0.9563
708.8	14.11	0.7911	A	0.9563
702.5	14.23	0.7808	A	0.9563
696	14.37	1.722	A	0.9563
690.3	14.49	0.8754	A	0.9563
687.8	14.54	1.342	A	0.9563
681.1	14.68	0.4112	A	0.9563
679.6	14.71	0.4334	A	0.9563
675.3	14.81	0.2333	A	0.9563
669.3	14.94	2.352	A	0.9563
665.3	15.03	0.4798	A	0.9563
657	15.22	0.2373	A	0.9563
656.5	15.23	3.037	A	0.9563
638.7	15.66	2.246	A	0.9563
629.8	15.88	1.798	A	0.9563
627.5	15.94	1.262	A	0.9563
622.6	16.06	3.501	A	0.9563
617.7	16.19	6.687	A	0.9563
612.7	16.32	1.542	A	0.9563
604.8	16.53	0.6496	A	0.9563
599.6	16.68	1.114	A	0.9563
595	16.81	0.6537	A	0.9563
594	16.84	1.321	A	0.9563
593.6	16.85	11.83	A	0.9563
590.3	16.94	6	A	0.9563
583.7	17.13	0.5317	A	0.9563
580	17.24	0.2458	A	0.9563
571.6	17.49	0.4453	A	0.9563
569.5	17.56	1.247	A	0.9563
568	17.6	0.4347	A	0.9563
564.2	17.72	1.791	A	0.9563
559.9	17.86	0.7675	A	0.9563
551.4	18.14	0.6811	A	0.9563
544.9	18.35	0.5437	A	0.9563
539.3	18.54	2.419	A	0.9563
536.5	18.64	2.658	A	0.9563
527.1	18.97	1.376	A	0.9563
522.4	19.14	1.634	A	0.9563
506.4	19.75	0.1514	A	0.9563
500.3	19.99	0.9545	A	0.9563
497.3	20.11	1.287	A	0.9563
477.5	20.94	0.6344	A	0.9563
472.2	21.18	4.257	A	0.9563
463.2	21.59	0.5175	A	0.9563
460.3	21.73	1.165	A	0.9563
455.2	21.97	0.5419	A	0.9563
450.6	22.19	0.4768	A	0.9563
429.1	23.31	0.0666	A	0.9563
426.7	23.44	0.9823	A	0.9563
417.5	23.95	1.556	A	0.9563
413.3	24.2	0.0599	A	0.9563
400.4	24.97	0.4016	A	0.9563
396	25.25	1.952	A	0.9563
389.9	25.65	0.5112	A	0.9563
386.6	25.87	0.9369	A	0.9563
383.2	26.09	0.2294	A	0.9563
369.5	27.07	1.359	A	0.9563
365.1	27.39	1.547	A	0.9563
351.4	28.46	1.017	A	0.9563
348.3	28.71	0.6269	A	0.9563
333.8	29.96	2.099	A	0.9563
331.9	30.13	1.277	A	0.9563
320.8	31.17	0.6736	A	0.9563
318.3	31.42	3.674	A	0.9563
309.1	32.35	0.1546	A	0.9563
304	32.9	0.0683	A	0.9563
297.4	33.62	0.8936	A	0.9563
280.6	35.64	0.6248	A	0.9563
265.7	37.64	1.978	A	0.9563
260.4	38.41	4.945	A	0.9563
255.4	39.15	3.659	A	0.9563
248.4	40.26	0.8404	A	0.9563
239.1	41.82	1.553	A	0.9563
228.8	43.71	0.531	A	0.9563
222.3	44.98	1.471	A	0.9563
207.1	48.3	11.05	A	0.9563
205.6	48.64	1.16	A	0.9563
183.7	54.43	0.1752	A	0.9563
179.9	55.57	1.855	A	0.9563
172.4	57.99	0.3459	A	0.9563
154.5	64.73	0.018	A	0.9563
129.9	76.97	0.0626	A	0.9563
117.6	85.02	0.1168	A	0.9563
110.1	90.81	0.051	A	0.9563
99.84	100.2	0.0275	A	0.9563
76.64	130.5	0.6781	A	0.9563
67.79	147.5	0.3721	A	0.9563
58.99	169.5	0.3625	A	0.9563
35.57	281.1	0.0031	A	0.9563
29.98	333.6	0.001	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq geom=check guess=check
# nofmm

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