NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3125	3.2	0	A_G	0.9597
3125	3.2	16.18	B_U	0.9597
3106	3.219	2.379	B_U	0.9597
3106	3.219	0	A_G	0.9597
3091	3.235	0	A_G	0.9597
3091	3.235	24.06	B_U	0.9597
3090	3.236	0	A_G	0.9597
3090	3.236	16.88	B_U	0.9597
3083	3.244	0	A_G	0.9597
3083	3.244	3.95	B_U	0.9597
3080	3.247	4.079	B_U	0.9597
3080	3.247	0	A_G	0.9597
3077	3.25	1.044	B_U	0.9597
3077	3.25	0	A_G	0.9597
3077	3.25	0.0549	B_U	0.9597
3077	3.25	0	A_G	0.9597
3071	3.256	0	A_G	0.9597
3071	3.256	4.07	B_U	0.9597
3071	3.257	2.674	B_U	0.9597
3071	3.257	0	A_G	0.9597
1609	6.215	0	A_G	0.9691
1609	6.217	241.3	B_U	0.9691
1607	6.222	0	A_G	0.9691
1602	6.24	178.2	B_U	0.9691
1602	6.242	0	A_G	0.9691
1589	6.294	1420	B_U	0.9691
1586	6.305	163	B_U	0.9691
1584	6.313	0	A_G	0.9691
1575	6.35	271.7	B_U	0.9691
1571	6.365	0	A_G	0.9691
1567	6.382	0	A_G	0.9691
1563	6.398	43.31	B_U	0.9691
1544	6.478	0	A_G	0.9691
1543	6.482	13.62	B_U	0.9691
1538	6.504	0	A_G	0.9691
1533	6.522	6.027	B_U	0.9691
1523	6.566	0	A_G	0.9691
1517	6.592	159.6	B_U	0.9691
1513	6.609	9.364	B_U	0.9691
1500	6.666	0	A_G	0.9691
1493	6.698	0	A_G	0.9691
1491	6.705	74.21	B_U	0.9691
1479	6.761	0	A_G	0.9691
1476	6.775	0	A_G	0.9691
1469	6.807	28.83	B_U	0.9691
1465	6.825	0	A_G	0.9691
1465	6.828	118.2	B_U	0.9691
1460	6.849	114.8	B_U	0.9691
1445	6.919	0	A_G	0.9691
1445	6.92	28.8	B_U	0.9691
1441	6.941	0	A_G	0.9691
1433	6.98	50.68	B_U	0.9691
1431	6.987	0	A_G	0.9691
1421	7.035	112	B_U	0.9691
1417	7.058	32.19	B_U	0.9691
1417	7.059	0	A_G	0.9691
1414	7.073	11.03	B_U	0.9691
1411	7.085	0	A_G	0.9691
1403	7.127	0	A_G	0.9691
1395	7.17	34.39	B_U	0.9691
1392	7.186	5.572	B_U	0.9691
1389	7.201	0	A_G	0.9691
1388	7.203	42.92	B_U	0.9691
1384	7.227	0	A_G	0.9691
1378	7.257	0.2485	B_U	0.9691
1377	7.263	0	A_G	0.9691
1371	7.295	0	A_G	0.9691
1369	7.306	47.95	B_U	0.9691
1365	7.327	0	A_G	0.9691
1350	7.407	168.6	B_U	0.9691
1349	7.41	0	A_G	0.9691
1346	7.428	147.8	B_U	0.9691
1344	7.438	0	A_G	0.9691
1336	7.483	395.3	B_U	0.9691
1322	7.563	0	A_G	0.9691
1319	7.58	0	A_G	0.9691
1314	7.609	313	B_U	0.9691
1301	7.687	41.35	B_U	0.9691
1290	7.75	0	A_G	0.9691
1284	7.787	110	B_U	0.9691
1284	7.788	0	A_G	0.9691
1273	7.855	0	A_G	0.9691
1272	7.861	122.1	B_U	0.9691
1262	7.926	239.5	B_U	0.9691
1258	7.952	0	A_G	0.9691
1247	8.016	0	A_G	0.9691
1246	8.024	758.8	B_U	0.9691
1238	8.077	29.6	B_U	0.9691
1223	8.18	0	A_G	0.9691
1201	8.326	19.77	B_U	0.9691
1195	8.369	156.6	B_U	0.9691
1194	8.376	0	A_G	0.9691
1186	8.433	0	A_G	0.9691
1183	8.454	8.103	B_U	0.9691
1182	8.463	0	A_G	0.9691
1177	8.496	73.23	B_U	0.9691
1172	8.53	0	A_G	0.9691
1163	8.595	123.8	B_U	0.9691
1155	8.655	0	A_G	0.9691
1151	8.688	4.156	B_U	0.9691
1148	8.708	0	A_G	0.9691
1136	8.8	15.36	B_U	0.9691
1132	8.837	0	A_G	0.9691
1124	8.895	73.63	B_U	0.9691
1086	9.205	0	A_G	0.9691
1084	9.224	2.324	B_U	0.9691
1068	9.365	0	A_G	0.9794
1048	9.546	10.41	B_U	0.9794
1039	9.623	0	A_G	0.9794
1037	9.641	0	A_G	0.9794
1019	9.815	13.59	B_U	0.9794
1004	9.956	0	A_G	0.9794
988.6	10.12	26.81	B_U	0.9794
984.2	10.16	0.0807	A_U	0.9794
983.9	10.16	0	B_G	0.9794
978.7	10.22	0	B_G	0.9794
977.2	10.23	0.2093	A_U	0.9794
973	10.28	5.324	A_U	0.9794
971.6	10.29	0	B_G	0.9794
957.1	10.45	0	B_G	0.9794
956.3	10.46	0.3053	A_U	0.9794
938.6	10.65	17.26	B_U	0.9794
921.7	10.85	125.1	A_U	0.9794
920.5	10.86	0	B_G	0.9794
915.9	10.92	0	A_G	0.9794
909.6	10.99	0	B_G	0.9794
908.4	11.01	1.222	A_U	0.9794
897.4	11.14	21.36	B_U	0.9794
896.5	11.15	0	A_G	0.9794
853.1	11.72	57.83	A_U	0.9794
852.6	11.73	16.62	B_U	0.9794
852	11.74	0	B_G	0.9794
848.6	11.78	0	A_G	0.9794
834.1	11.99	24.88	B_U	0.9794
825.2	12.12	0	B_G	0.9794
824.8	12.12	0.7349	A_U	0.9794
818	12.23	0	A_G	0.9794
815.8	12.26	2.898	B_U	0.9794
811.9	12.32	0	B_G	0.9794
809	12.36	63.08	A_U	0.9794
799.8	12.5	0	A_G	0.9794
798.1	12.53	0.7402	A_U	0.9794
795.1	12.58	0	B_G	0.9794
792.1	12.63	3.278	B_U	0.9794
757.8	13.2	1.875	B_U	0.9794
750.1	13.33	0	A_G	0.9794
745.5	13.41	2.345	A_U	0.9794
745.5	13.41	0	B_G	0.9794
740.8	13.5	0.017	A_U	0.9794
737	13.57	0	B_G	0.9794
728.7	13.72	0	A_G	0.9794
717.6	13.94	0	B_G	0.9794
717.2	13.94	3.571	A_U	0.9794
708.4	14.12	5.351	B_U	0.9794
704.7	14.19	5.16	A_U	0.9794
703.4	14.22	0	A_G	0.9794
700.2	14.28	0	B_G	0.9794
681.1	14.68	0	A_G	0.9794
674.2	14.83	0	B_G	0.9794
669.6	14.94	0.8436	B_U	0.9794
664.5	15.05	1.294	A_U	0.9794
663.4	15.07	0	A_G	0.9794
648	15.43	3.452	B_U	0.9794
637.4	15.69	2.98	A_U	0.9794
625.5	15.99	0	A_G	0.9794
624.9	16	0	B_G	0.9794
620	16.13	0	B_G	0.9794
615	16.26	0.8879	B_U	0.9794
607.6	16.46	0	B_G	0.9794
602.6	16.6	0.0062	A_U	0.9794
601.3	16.63	0	A_G	0.9794
599.7	16.68	7.519	B_U	0.9794
592.1	16.89	0	B_G	0.9794
589.9	16.95	0	A_G	0.9794
589.9	16.95	6.473	A_U	0.9794
587.3	17.03	1.097	B_U	0.9794
587.2	17.03	0	B_G	0.9794
578.2	17.29	2.576	A_U	0.9794
568	17.61	0	B_G	0.9794
566.7	17.65	6.561	A_U	0.9794
562	17.79	0	A_G	0.9794
558.3	17.91	0	B_G	0.9794
558.2	17.91	2.337	A_U	0.9794
553.6	18.06	7.844	B_U	0.9794
540.2	18.51	0.2594	B_U	0.9794
539.3	18.54	0.0361	A_U	0.9794
531.4	18.82	0	A_G	0.9794
529.1	18.9	0	B_G	0.9794
523.5	19.1	1.095	B_U	0.9794
510.6	19.58	0.2312	A_U	0.9794
504.1	19.84	0	A_G	0.9794
502.4	19.91	0.9574	A_U	0.9794
497.6	20.1	26.48	B_U	0.9794
488.8	20.46	0	A_G	0.9794
477.2	20.96	0.2907	B_U	0.9794
472.9	21.15	2.057	B_U	0.9794
453.1	22.07	0	B_G	0.9794
448.1	22.31	0.0007	A_U	0.9794
444.4	22.5	0	A_G	0.9794
431.4	23.18	0	B_G	0.9794
415.4	24.07	0	A_G	0.9794
414	24.15	1.717	B_U	0.9794
404.4	24.73	1.441	A_U	0.9794
397.5	25.16	0	B_G	0.9794
393.4	25.42	1.307	A_U	0.9794
387.3	25.82	0.0009	A_U	0.9794
380.6	26.27	0	B_G	0.9794
365.4	27.37	0	A_G	0.9794
349.5	28.61	2.641	B_U	0.9794
349	28.65	0	B_G	0.9794
340.5	29.37	1.18	A_U	0.9794
329.4	30.36	0.002	A_U	0.9794
325.9	30.69	0	A_G	0.9794
324.1	30.85	2.169	B_U	0.9794
314.6	31.79	0	B_G	0.9794
297.1	33.66	0	B_G	0.9794
292.9	34.14	0	A_G	0.9794
288.6	34.65	6.093	B_U	0.9794
287.9	34.73	0	B_G	0.9794
269.7	37.07	3.632	A_U	0.9794
268.8	37.2	0	B_G	0.9794
251.9	39.7	0	B_G	0.9794
243.6	41.05	1.816	A_U	0.9794
231.4	43.22	0	A_G	0.9794
221	45.25	0	A_G	0.9794
221	45.26	0.1335	A_U	0.9794
196.6	50.87	1.811	B_U	0.9794
191.9	52.11	0	B_G	0.9794
185.8	53.82	0.1839	A_U	0.9794
174.4	57.34	2.814	A_U	0.9794
150.3	66.53	0	B_G	0.9794
133.9	74.71	0	B_G	0.9794
123.9	80.74	0.0087	A_U	0.9794
100.3	99.72	0	B_G	0.9794
92.39	108.2	0.0021	A_U	0.9794
69.62	143.6	0	B_G	0.9794
57.17	174.9	0	B_G	0.9794
56.02	178.5	6.358	A_U	0.9794
30.63	326.5	0.3018	A_U	0.9794
26.06	383.7	0.155	A_U	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