NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3083	3.243	0	?B	0.9595
3083	3.243	134.6	?A	0.9595
3083	3.243	134.6	?A	0.9595
3083	3.244	12.87	?A	0.9595
3083	3.244	12.87	?A	0.9595
3083	3.244	0	?B	0.9595
3067	3.261	0	?B	0.9595
3067	3.261	7.18	?A	0.9595
3067	3.261	7.18	?A	0.9595
3066	3.262	29.36	?A	0.9595
3066	3.262	29.36	?A	0.9595
3065	3.262	0	?B	0.9595
3065	3.263	0	?B	0.9595
3064	3.264	11.31	?A	0.9595
3064	3.264	11.31	?A	0.9595
3063	3.264	0.3597	?A	0.9595
3063	3.264	0.3598	?A	0.9595
3063	3.265	0	?B	0.9595
3062	3.266	0	?B	0.9595
3062	3.266	0.8109	?A	0.9595
3062	3.266	0.8109	?A	0.9595
1599	6.253	0	?B	0.9523
1595	6.271	32.96	?A	0.9523
1595	6.271	32.96	?A	0.9523
1582	6.32	0	?B	0.9523
1581	6.327	180	?A	0.9523
1581	6.327	180	?A	0.9523
1575	6.348	183.6	?A	0.9523
1575	6.348	183.6	?A	0.9523
1571	6.364	0	?B	0.9523
1570	6.37	136	?A	0.9523
1570	6.37	136	?A	0.9523
1562	6.401	0	?B	0.9523
1550	6.454	240.7	?A	0.9523
1550	6.454	240.7	?A	0.9523
1545	6.472	0	?B	0.9523
1535	6.514	3.736	?A	0.9523
1535	6.514	3.735	?A	0.9523
1517	6.591	43.38	?A	0.9523
1517	6.591	43.38	?A	0.9523
1509	6.627	0	?B	0.9523
1498	6.677	0	?B	0.9523
1481	6.752	0	?B	0.9523
1480	6.756	0	?B	0.9523
1476	6.776	88.5	?A	0.9523
1476	6.776	88.5	?A	0.9523
1467	6.817	14.63	?A	0.9523
1467	6.817	14.63	?A	0.9523
1454	6.88	0.2625	?A	0.9523
1454	6.88	0.2623	?A	0.9523
1448	6.908	43.2	?A	0.9523
1448	6.908	43.2	?A	0.9523
1445	6.921	0	?B	0.9523
1441	6.938	0	?B	0.9523
1429	7	14.41	?A	0.9523
1429	7	14.41	?A	0.9523
1425	7.02	0	?B	0.9523
1418	7.05	0	?B	0.9523
1413	7.075	1.277	?A	0.9523
1413	7.075	1.276	?A	0.9523
1413	7.078	9.083	?A	0.9523
1413	7.078	9.081	?A	0.9523
1404	7.121	0	?B	0.9523
1395	7.168	33.3	?A	0.9523
1395	7.168	33.3	?A	0.9523
1389	7.198	0	?B	0.9523
1384	7.224	9.303	?A	0.9523
1384	7.224	9.303	?A	0.9523
1378	7.255	0	?B	0.9523
1378	7.259	2.073	?A	0.9523
1378	7.259	2.073	?A	0.9523
1373	7.283	0	?B	0.9523
1370	7.299	3.131	?A	0.9523
1370	7.299	3.131	?A	0.9523
1365	7.326	2.357	?A	0.9523
1365	7.326	2.358	?A	0.9523
1363	7.339	0	?B	0.9523
1352	7.399	54.49	?A	0.9523
1352	7.399	54.49	?A	0.9523
1350	7.407	0	?B	0.9523
1342	7.453	0.6112	?A	0.9523
1342	7.453	0.611	?A	0.9523
1341	7.456	0	?B	0.9523
1324	7.551	0	?B	0.9523
1320	7.576	1.136	?A	0.9523
1320	7.576	1.136	?A	0.9523
1315	7.602	0	?B	0.9523
1305	7.665	447.2	?A	0.9523
1305	7.665	447.2	?A	0.9523
1294	7.726	0	?B	0.9523
1282	7.803	0	?B	0.9523
1276	7.837	143.5	?A	0.9523
1276	7.837	143.5	?A	0.9523
1271	7.869	5.332	?A	0.9523
1271	7.869	5.332	?A	0.9523
1269	7.882	0	?B	0.9523
1266	7.898	0	?B	0.9523
1259	7.944	0.6324	?A	0.9523
1259	7.944	0.6323	?A	0.9523
1219	8.204	1.234	?A	0.9523
1219	8.204	1.234	?A	0.9523
1203	8.311	12.41	?A	0.9523
1203	8.311	12.41	?A	0.9523
1201	8.327	0	?B	0.9523
1199	8.342	16.26	?A	0.9523
1199	8.342	16.26	?A	0.9523
1192	8.39	0	?B	0.9523
1176	8.502	355.5	?A	0.9523
1176	8.502	355.5	?A	0.9523
1165	8.587	0	?B	0.9523
1162	8.606	0	?B	0.9523
1158	8.633	1.333	?A	0.9523
1158	8.633	1.333	?A	0.9523
1150	8.697	0	?B	0.9523
1149	8.704	0	?B	0.9523
1138	8.784	3.027	?A	0.9523
1138	8.784	3.027	?A	0.9523
1111	9	11.77	?A	0.9523
1111	9	11.78	?A	0.9523
1060	9.435	0	?B	0.9563
1059	9.439	0.6247	?A	0.9523
1059	9.439	0.6249	?A	0.9523
1035	9.661	0	?B	0.9563
1025	9.758	0	?B	0.9563
1023	9.779	1.839	?A	0.9563
1023	9.779	1.839	?A	0.9563
1012	9.881	0	?B	0.9563
1004	9.964	1.573	?A	0.9563
1004	9.964	1.573	?A	0.9563
986	10.14	0.02	A₂"	0.9563
985.3	10.15	0	E"	0.9563
985.3	10.15	0	E"	0.9563
982.4	10.18	0	E"	0.9563
982.4	10.18	0	E"	0.9563
981.7	10.19	0	A₁"	0.9563
927.8	10.78	199	A₂"	0.9563
926.1	10.8	0	E"	0.9563
926.1	10.8	0	E"	0.9563
907.3	11.02	0.0073	?A	0.9563
907.3	11.02	0.0073	?A	0.9563
904.7	11.05	0	E"	0.9563
904.7	11.05	0	E"	0.9563
902.7	11.08	0	?B	0.9563
900.6	11.1	58.68	A₂"	0.9563
884.4	11.31	16.21	?A	0.9563
884.4	11.31	16.21	?A	0.9563
881.8	11.34	0	A₁"	0.9563
877.2	11.4	0	E"	0.9563
877.2	11.4	0	E"	0.9563
853.6	11.72	0.1453	?A	0.9563
853.6	11.72	0.1452	?A	0.9563
846.6	11.81	0.0006	?A	0.9563
846.6	11.81	0.0006	?A	0.9563
824.7	12.12	0	?B	0.9563
823	12.15	0	?B	0.9563
815.3	12.26	0	E"	0.9563
815.3	12.26	0	E"	0.9563
808.9	12.36	0	A₁"	0.9563
796	12.56	61.62	A₂"	0.9563
790.2	12.65	0	E"	0.9563
790.2	12.65	0	E"	0.9563
782.4	12.78	2.766	A₂"	0.9563
781.6	12.79	5.035	?A	0.9563
781.6	12.79	5.035	?A	0.9563
777.3	12.87	0	?B	0.9563
774.4	12.91	0	E"	0.9563
774.4	12.91	0	E"	0.9563
768.2	13.02	0	E"	0.9563
768.2	13.02	0	E"	0.9563
763.1	13.1	0	A₁"	0.9563
753.3	13.28	5.842	A₂"	0.9563
739.2	13.53	2.985	A₂"	0.9563
738.4	13.54	0	E"	0.9563
738.4	13.54	0	E"	0.9563
732.3	13.65	2.364	?A	0.9563
732.3	13.65	2.364	?A	0.9563
719.7	13.9	0	?B	0.9563
718.2	13.92	0	E"	0.9563
718.2	13.92	0	E"	0.9563
713.5	14.02	0	?B	0.9563
697.3	14.34	0	E"	0.9563
697.3	14.34	0	E"	0.9563
690	14.49	1.212	A₂"	0.9563
689.5	14.5	0	?B	0.9563
683.1	14.64	0	E"	0.9563
683.1	14.64	0	E"	0.9563
675.7	14.8	0	A₁"	0.9563
672.7	14.87	0.2677	?A	0.9563
672.7	14.87	0.2677	?A	0.9563
665.4	15.03	0	?B	0.9563
659.3	15.17	2.597	?A	0.9563
659.3	15.17	2.597	?A	0.9563
644.2	15.52	8.915	A₂"	0.9563
639.9	15.63	0	?B	0.9563
621.7	16.08	0	?B	0.9563
617.9	16.18	2.208	?A	0.9563
617.9	16.18	2.208	?A	0.9563
605.8	16.51	0	A₁"	0.9563
604.2	16.55	0.34	?A	0.9563
604.2	16.55	0.34	?A	0.9563
603.2	16.58	0	E"	0.9563
603.2	16.58	0	E"	0.9563
601.2	16.63	27.02	A₂"	0.9563
600	16.67	0	E"	0.9563
600	16.67	0	E"	0.9563
573.1	17.45	0	E"	0.9563
573.1	17.45	0	E"	0.9563
569.1	17.57	1.058	A₂"	0.9563
567.5	17.62	0	E"	0.9563
567.5	17.62	0	E"	0.9563
565.4	17.69	3.347	?A	0.9563
565.4	17.69	3.347	?A	0.9563
555.9	17.99	1.931	?A	0.9563
555.9	17.99	1.93	?A	0.9563
549.2	18.21	0	A₁"	0.9563
540.3	18.51	0	E"	0.9563
540.3	18.51	0	E"	0.9563
533.6	18.74	0.6146	?A	0.9563
533.6	18.74	0.6145	?A	0.9563
523.3	19.11	0	?B	0.9563
517.4	19.33	0	?B	0.9563
487.4	20.52	0.7916	?A	0.9563
487.4	20.52	0.7916	?A	0.9563
479.3	20.86	0.2776	A₂"	0.9563
478.1	20.92	0	?B	0.9563
445.9	22.43	1.666	?A	0.9563
445.9	22.43	1.666	?A	0.9563
445.2	22.46	0	E"	0.9563
445.2	22.46	0	E"	0.9563
426.3	23.46	0	?B	0.9563
420.3	23.79	0	?B	0.9563
420.3	23.79	0	A₁"	0.9563
406.9	24.57	0	E"	0.9563
406.9	24.57	0	E"	0.9563
401.6	24.9	0.1075	?A	0.9563
401.6	24.9	0.1075	?A	0.9563
399.9	25.01	1.52	A₂"	0.9563
394.4	25.35	0	A₁"	0.9563
390	25.64	0	E"	0.9563
390	25.64	0	E"	0.9563
375.1	26.66	7.637	A₂"	0.9563
340.1	29.41	0	E"	0.9563
340.1	29.41	0	E"	0.9563
339	29.5	0	?B	0.9563
337.5	29.63	4.967	?A	0.9563
337.5	29.63	4.967	?A	0.9563
320.8	31.17	0	E"	0.9563
320.8	31.17	0	E"	0.9563
298.5	33.51	0	?B	0.9563
282	35.46	0	E"	0.9563
282	35.46	0	E"	0.9563
273.2	36.61	0	?B	0.9563
272.2	36.74	0.0273	A₂"	0.9563
264	37.88	0	E"	0.9563
264	37.88	0	E"	0.9563
250.7	39.88	0	A₁"	0.9563
224.3	44.59	7.384	?A	0.9563
224.3	44.59	7.384	?A	0.9563
217.9	45.9	0.3847	A₂"	0.9563
215.7	46.36	1.797	?A	0.9563
215.7	46.36	1.797	?A	0.9563
204.1	49	0	A₁"	0.9563
177.4	56.36	0	E"	0.9563
177.4	56.36	0	E"	0.9563
169.6	58.96	5.982	A₂"	0.9563
156.5	63.89	0	E"	0.9563
156.5	63.89	0	E"	0.9563
110.5	90.46	0	E"	0.9563
110.5	90.46	0	E"	0.9563
90.07	111	0	E"	0.9563
90.07	111	0	E"	0.9563
76.25	131.2	0.3633	A₂"	0.9563
58	172.4	0	A₁"	0.9563
35.99	277.8	3.489	A₂"	0.9563
30.31	329.9	0	E"	0.9563
30.31	329.9	0	E"	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