NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3089	3.237	22.59	A₁	0.9597
3089	3.238	8.645	B₂	0.9597
3081	3.246	1.072	A₁	0.9597
3081	3.246	57.27	B₂	0.9597
3080	3.247	44.63	A₁	0.9597
3079	3.247	10.64	B₂	0.9597
3077	3.249	0.219	A₁	0.9597
3074	3.253	0.7237	B₂	0.9597
3073	3.254	0.9635	A₁	0.9597
3067	3.26	1.526	B₂	0.9597
3067	3.26	4.124	A₁	0.9597
3065	3.262	0.1424	A₁	0.9597
3065	3.262	11.71	B₂	0.9597
3065	3.263	1.001	A₁	0.9597
3064	3.264	0.4487	B₂	0.9597
3062	3.266	7.117	A₁	0.9597
3061	3.266	6.43	B₂	0.9597
3060	3.268	3.916	A₁	0.9597
1638	6.104	21.49	A₁	0.9691
1625	6.155	74.73	A₁	0.9691
1623	6.163	43.85	B₂	0.9691
1615	6.193	53.85	B₂	0.9691
1607	6.223	1.473	B₂	0.9691
1605	6.229	9.894	A₁	0.9691
1601	6.246	0.4737	B₂	0.9691
1599	6.252	4.575	A₁	0.9691
1588	6.298	9.221	B₂	0.9691
1587	6.303	7.53	A₁	0.9691
1580	6.327	1.484	A₁	0.9691
1570	6.369	1.56	B₂	0.9691
1562	6.402	1.17	B₂	0.9691
1555	6.432	0.2613	A₁	0.9691
1514	6.603	2.593	B₂	0.9691
1509	6.628	13.68	A₁	0.9691
1507	6.637	67.48	B₂	0.9691
1497	6.68	0.1541	A₁	0.9691
1490	6.71	9.161	B₂	0.9691
1487	6.726	1.834	A₁	0.9691
1477	6.768	10.05	A₁	0.9691
1469	6.809	3.491	B₂	0.9691
1467	6.815	9.646	A₁	0.9691
1461	6.846	9.129	A₁	0.9691
1460	6.847	0.0006	B₂	0.9691
1452	6.887	1.585	A₁	0.9691
1449	6.899	4.658	B₂	0.9691
1428	7.002	0.2882	B₂	0.9691
1423	7.03	0.8173	A₁	0.9691
1415	7.069	12.26	B₂	0.9691
1414	7.071	1.664	A₁	0.9691
1410	7.093	0.7884	B₂	0.9691
1404	7.121	1.247	A₁	0.9691
1404	7.122	3.885	B₂	0.9691
1403	7.126	14.04	B₂	0.9691
1400	7.145	20.97	A₁	0.9691
1399	7.147	0.1699	B₂	0.9691
1394	7.173	1.399	A₁	0.9691
1389	7.199	0.0868	B₂	0.9691
1384	7.227	9.872	B₂	0.9691
1373	7.282	0.6309	B₂	0.9691
1367	7.317	20.05	A₁	0.9691
1360	7.353	41.41	B₂	0.9691
1357	7.367	0.2037	A₁	0.9691
1352	7.398	16.59	A₁	0.9691
1325	7.55	0.1407	B₂	0.9691
1321	7.568	1.245	A₁	0.9691
1312	7.621	3.034	A₁	0.9691
1306	7.657	5.028	B₂	0.9691
1297	7.711	3.112	A₁	0.9691
1294	7.725	0.4699	A₁	0.9691
1289	7.76	48.05	B₂	0.9691
1287	7.772	0.2453	B₂	0.9691
1274	7.851	20.72	A₁	0.9691
1273	7.853	0.3126	B₂	0.9691
1270	7.876	3.822	A₁	0.9691
1259	7.945	1.051	B₂	0.9691
1254	7.973	75.75	A₁	0.9691
1233	8.107	1.888	B₂	0.9691
1222	8.18	1.479	A₁	0.9691
1204	8.305	0.215	B₂	0.9691
1200	8.332	0.7119	A₁	0.9691
1188	8.416	0.191	B₂	0.9691
1188	8.418	0.0236	A₁	0.9691
1178	8.493	3.713	A₁	0.9691
1177	8.499	1.773	B₂	0.9691
1163	8.596	19.71	B₂	0.9691
1162	8.605	11.17	A₁	0.9691
1152	8.68	0.694	B₂	0.9691
1147	8.721	0.5286	A₁	0.9691
1141	8.762	13.2	B₂	0.9691
1122	8.911	0.1079	A₁	0.9691
1110	9.006	0.4972	B₂	0.9691
1106	9.043	0.6318	A₁	0.9691
1095	9.136	0.8978	B₂	0.9691
1083	9.231	0.0648	B₂	0.9691
1037	9.645	2.916	B₂	0.9794
1030	9.708	3.899	A₁	0.9794
998.7	10.01	5.031	B₂	0.9794
996.2	10.04	0.0527	A₁	0.9794
989.6	10.1	1.24	B₂	0.9794
987.9	10.12	5.205	A₁	0.9794
985.6	10.15	0.0727	A₁	0.9794
973	10.28	0.0052	B₁	0.9794
972	10.29	0	A₂	0.9794
970.2	10.31	0.1622	B₁	0.9794
967.9	10.33	0	A₂	0.9794
967.8	10.33	0.1698	B₁	0.9794
965	10.36	0	A₂	0.9794
917.6	10.9	74.23	B₁	0.9794
905.7	11.04	103.1	B₁	0.9794
901	11.1	0	A₂	0.9794
894.3	11.18	13.99	B₁	0.9794
889.1	11.25	0	A₂	0.9794
884.7	11.3	1.251	B₁	0.9794
877.7	11.39	0.0121	A₁	0.9794
857.5	11.66	0.1313	B₂	0.9794
833.5	12	6.896	B₂	0.9794
832.7	12.01	5.232	A₁	0.9794
830.3	12.04	0.2	A₁	0.9794
829	12.06	0.1151	B₂	0.9794
828.7	12.07	0	A₂	0.9794
819.8	12.2	0.1035	B₁	0.9794
819.8	12.2	0.0075	A₁	0.9794
817.1	12.24	0	A₂	0.9794
815.4	12.26	0.4508	B₂	0.9794
799.7	12.5	0.1695	B₁	0.9794
799.6	12.51	0	A₂	0.9794
789.9	12.66	44.62	B₁	0.9794
754	13.26	0.0413	B₁	0.9794
753	13.28	0.004	A₁	0.9794
752.2	13.29	0.2573	B₂	0.9794
750	13.33	0	A₂	0.9794
748.4	13.36	0.0192	B₂	0.9794
747.5	13.38	0.0219	B₁	0.9794
743.9	13.44	0	A₂	0.9794
743.7	13.45	0.0017	B₁	0.9794
740.1	13.51	0	A₂	0.9794
712.1	14.04	15.6	B₁	0.9794
709.8	14.09	0.0037	A₁	0.9794
686.4	14.57	0	A₂	0.9794
685	14.6	0.8385	B₁	0.9794
657.6	15.21	0.0486	B₁	0.9794
648.3	15.42	0.9983	A₁	0.9794
647.3	15.45	3.069	B₂	0.9794
645.9	15.48	0.5977	B₂	0.9794
645.8	15.49	2.101	A₁	0.9794
634.2	15.77	0	A₂	0.9794
623.6	16.04	0.3599	A₁	0.9794
617.3	16.2	0.0021	B₂	0.9794
616.8	16.21	0.1351	B₁	0.9794
615.4	16.25	0.2869	A₁	0.9794
614.3	16.28	0	A₂	0.9794
603.9	16.56	0	A₂	0.9794
602.2	16.61	0.0351	B₁	0.9794
595.4	16.8	0.4592	B₁	0.9794
590.5	16.94	0.1265	A₁	0.9794
590.4	16.94	0.0302	B₂	0.9794
587.2	17.03	0	A₂	0.9794
569.5	17.56	0	A₂	0.9794
565.3	17.69	7.239	B₁	0.9794
564.4	17.72	0.9245	B₂	0.9794
561.8	17.8	0.9589	A₁	0.9794
561.5	17.81	0	A₂	0.9794
556.9	17.96	9.422	B₁	0.9794
531.5	18.81	0	A₂	0.9794
530.7	18.84	0.0484	B₂	0.9794
529.6	18.88	0.64	B₁	0.9794
528.6	18.92	0.7377	B₂	0.9794
503.5	19.86	0.0162	B₁	0.9794
499.9	20	4.059	B₂	0.9794
496.5	20.14	2.915	A₁	0.9794
488.3	20.48	0.42	B₂	0.9794
483.1	20.7	0.0327	A₁	0.9794
465	21.51	0.0879	B₂	0.9794
463.9	21.55	0.1441	A₁	0.9794
455.8	21.94	0.0099	B₁	0.9794
440.3	22.71	0	A₂	0.9794
437.1	22.88	0.0616	B₁	0.9794
390.7	25.6	0.0001	B₁	0.9794
389.4	25.68	0	A₂	0.9794
386.6	25.87	0.0001	A₁	0.9794
383.3	26.09	0.0459	B₁	0.9794
377.3	26.51	0	A₂	0.9794
372.3	26.86	0.0603	A₁	0.9794
371.8	26.89	0.0051	B₁	0.9794
371.4	26.93	0.222	B₂	0.9794
345.8	28.92	0.0143	B₁	0.9794
341.4	29.29	0	A₂	0.9794
338.8	29.52	1.141	B₂	0.9794
324.8	30.79	0.0137	A₁	0.9794
298.7	33.48	0	A₂	0.9794
289.6	34.53	0	A₂	0.9794
287.4	34.8	0.6869	B₁	0.9794
266.2	37.57	3.965	B₂	0.9794
265	37.74	3.55	A₁	0.9794
249.8	40.04	0.1016	A₁	0.9794
249.3	40.11	0.1058	B₂	0.9794
237	42.2	0	A₂	0.9794
234.2	42.71	1.52	B₁	0.9794
230.6	43.36	4.045	B₁	0.9794
212.2	47.12	0.0025	B₁	0.9794
210.7	47.46	0	A₂	0.9794
141.4	70.7	0.0403	B₁	0.9794
139.9	71.47	0	A₂	0.9794
134.2	74.51	0.0099	B₁	0.9794
129.2	77.37	0	A₂	0.9794
97.56	102.5	0.0251	B₁	0.9794
72.58	137.8	0	A₂	0.9794
57.77	173.1	3.222	B₁	0.9794
37.52	266.5	0.0201	B₁	0.9794
36.89	271.1	0	A₂	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine
# pop=r g 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