NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3084	3.243	0.0806	A₁	0.9595
3084	3.243	105.3	E₁	0.9595
3084	3.243	105.4	E₁	0.9595
3083	3.243	0	E₂	0.9595
3083	3.243	0	E₂	0.9595
3083	3.243	0	B₁	0.9595
3067	3.261	0	B₂	0.9595
3067	3.261	0	E₂	0.9595
3067	3.261	0	E₂	0.9595
3066	3.262	9.176	E₁	0.9595
3066	3.262	9.176	E₁	0.9595
3065	3.263	0	A₂	0.9595
3063	3.264	0.0142	A₁	0.9595
3063	3.265	15.42	E₁	0.9595
3063	3.265	15.41	E₁	0.9595
3062	3.266	0	E₂	0.9595
3062	3.266	0	E₂	0.9595
3062	3.266	0	B₂	0.9595
1603	6.24	0.007	A₁	0.9523
1595	6.268	93.61	E₁	0.9523
1595	6.268	93.6	E₁	0.9523
1581	6.324	0	A₂	0.9523
1576	6.343	0	E₂	0.9523
1576	6.343	0	E₂	0.9523
1575	6.35	13.37	E₁	0.9523
1575	6.35	13.37	E₁	0.9523
1560	6.411	0	B₂	0.9523
1556	6.427	0	E₂	0.9523
1556	6.427	0	E₂	0.9523
1548	6.461	0	B₁	0.9523
1526	6.554	0	E₂	0.9523
1526	6.554	0	E₂	0.9523
1489	6.716	0	B₁	0.9523
1482	6.747	11.18	E₁	0.9523
1482	6.747	11.18	E₁	0.9523
1476	6.777	0	B₂	0.9523
1466	6.823	0	E₂	0.9523
1466	6.823	0	E₂	0.9523
1448	6.904	0	B₂	0.9523
1443	6.93	0	E₂	0.9523
1443	6.93	0	E₂	0.9523
1441	6.941	6.143	E₁	0.9523
1441	6.941	6.142	E₁	0.9523
1439	6.948	0.0825	A₁	0.9523
1432	6.984	0	A₂	0.9523
1413	7.078	2.978	E₁	0.9523
1413	7.078	2.978	E₁	0.9523
1408	7.1	0	A₂	0.9523
1395	7.169	0.0825	A₁	0.9523
1392	7.185	0	B₁	0.9523
1383	7.232	0	E₂	0.9523
1383	7.232	0	E₂	0.9523
1375	7.271	0	A₂	0.9523
1373	7.284	4.892	E₁	0.9523
1373	7.284	4.891	E₁	0.9523
1372	7.289	0	E₂	0.9523
1372	7.289	0	E₂	0.9523
1356	7.375	1.334	E₁	0.9523
1356	7.375	1.334	E₁	0.9523
1352	7.399	0	B₁	0.9523
1341	7.46	14.79	E₁	0.9523
1341	7.46	14.79	E₁	0.9523
1333	7.504	0	E₂	0.9523
1333	7.504	0	E₂	0.9523
1322	7.567	0.0024	A₁	0.9523
1315	7.605	0	B₂	0.9523
1300	7.693	0	E₂	0.9523
1300	7.693	0	E₂	0.9523
1280	7.81	0	B₁	0.9523
1270	7.873	42.57	E₁	0.9523
1270	7.873	42.56	E₁	0.9523
1265	7.905	7.148	E₁	0.9523
1265	7.905	7.147	E₁	0.9523
1265	7.906	0.0201	A₁	0.9523
1254	7.975	0	E₂	0.9523
1254	7.975	0	E₂	0.9523
1242	8.054	0	B₁	0.9523
1224	8.169	0	B₂	0.9523
1209	8.268	0	A₂	0.9523
1197	8.357	0.4584	A₁	0.9523
1188	8.416	0.2331	E₁	0.9523
1188	8.416	0.2327	E₁	0.9523
1186	8.433	0	E₂	0.9523
1186	8.433	0	E₂	0.9523
1164	8.591	15.35	E₁	0.9523
1164	8.591	15.35	E₁	0.9523
1153	8.675	0	B₁	0.9523
1138	8.787	0	E₂	0.9523
1138	8.787	0	E₂	0.9523
1116	8.962	0.7009	A₁	0.9523
1099	9.101	0	E₂	0.9523
1099	9.101	0	E₂	0.9523
1082	9.241	0	A₂	0.9523
1079	9.264	0	B₁	0.9523
1018	9.824	4.768	E₁	0.9563
1018	9.824	4.766	E₁	0.9563
993.1	10.07	0	B₂	0.9563
987.8	10.12	0	B₂	0.9563
986.2	10.14	0	E₂	0.9563
986.2	10.14	0	E₂	0.9563
983	10.17	0.0074	E₁	0.9563
983	10.17	0.0074	E₁	0.9563
981.3	10.19	0	A₂	0.9563
976.6	10.24	1.168	E₁	0.9563
976.6	10.24	1.17	E₁	0.9563
973.9	10.27	0	E₂	0.9563
973.9	10.27	0	E₂	0.9563
919.1	10.88	214.9	A₁	0.9563
914.1	10.94	0.0104	E₁	0.9563
914.1	10.94	0.0104	E₁	0.9563
903.2	11.07	0	E₂	0.9563
903.2	11.07	0	E₂	0.9563
896.9	11.15	0	B₂	0.9563
880.8	11.35	0	B₂	0.9563
857.6	11.66	0	A₂	0.9563
836.7	11.95	7.068	E₁	0.9563
836.7	11.95	7.067	E₁	0.9563
833.3	12	0	E₂	0.9563
833.3	12	0	E₂	0.9563
826.3	12.1	0	B₁	0.9563
816.6	12.25	0	E₂	0.9563
816.6	12.25	0	E₂	0.9563
808.9	12.36	1.261	A₁	0.9563
803.9	12.44	0	B₁	0.9563
797.8	12.53	0.0012	E₁	0.9563
797.8	12.53	0.0012	E₁	0.9563
787.8	12.69	55.02	A₁	0.9563
767.8	13.02	0	B₂	0.9563
764.3	13.08	0.0242	E₁	0.9563
764.3	13.08	0.0242	E₁	0.9563
763.8	13.09	0	E₂	0.9563
763.8	13.09	0	E₂	0.9563
755.8	13.23	0	A₂	0.9563
748.2	13.37	0	A₂	0.9563
744.3	13.44	0	E₂	0.9563
744.3	13.44	0	E₂	0.9563
718.3	13.92	0	B₂	0.9563
717.7	13.93	22.25	A₁	0.9563
688.5	14.52	0.022	E₁	0.9563
688.5	14.52	0.0221	E₁	0.9563
651.1	15.36	0	E₂	0.9563
651.1	15.36	0	E₂	0.9563
646.6	15.47	3.045	E₁	0.9563
646.6	15.47	3.044	E₁	0.9563
645	15.5	0	E₂	0.9563
645	15.5	0	E₂	0.9563
625.9	15.98	0.0025	A₁	0.9563
622.1	16.07	0.065	E₁	0.9563
622.1	16.07	0.065	E₁	0.9563
603	16.58	0	B₂	0.9563
602.1	16.61	0	E₂	0.9563
602.1	16.61	0	E₂	0.9563
601.5	16.63	0.1532	E₁	0.9563
601.5	16.63	0.1538	E₁	0.9563
594.3	16.83	0	E₂	0.9563
594.3	16.83	0	E₂	0.9563
578.4	17.29	0	B₁	0.9563
573.5	17.44	0	A₂	0.9563
556.2	17.98	1.273	E₁	0.9563
556.2	17.98	1.274	E₁	0.9563
556.1	17.98	41.63	A₁	0.9563
538.7	18.56	0	E₂	0.9563
538.7	18.56	0	E₂	0.9563
533.4	18.75	0	B₁	0.9563
531.1	18.83	0	A₂	0.9563
527.9	18.94	0.0199	E₁	0.9563
527.9	18.94	0.0197	E₁	0.9563
499.2	20.03	4.445	E₁	0.9563
499.2	20.03	4.445	E₁	0.9563
490.9	20.37	0	A₂	0.9563
479	20.88	0	B₂	0.9563
464.1	21.55	0	E₂	0.9563
464.1	21.55	0	E₂	0.9563
460.6	21.71	0	B₂	0.9563
436.9	22.89	0	E₂	0.9563
436.9	22.89	0	E₂	0.9563
404.1	24.75	0	B₂	0.9563
383.7	26.06	0	B₂	0.9563
380.4	26.29	0	E₂	0.9563
380.4	26.29	0	E₂	0.9563
377.2	26.51	0.2997	E₁	0.9563
377.2	26.51	0.2981	E₁	0.9563
370.6	26.99	0	E₂	0.9563
370.6	26.99	0	E₂	0.9563
351.5	28.45	0	B₂	0.9563
343.1	29.15	0.1279	E₁	0.9563
343.1	29.15	0.1273	E₁	0.9563
339.9	29.42	0	B₁	0.9563
317.1	31.54	0.0131	A₁	0.9563
300.7	33.26	0	A₂	0.9563
300.4	33.29	15.82	A₁	0.9563
283	35.33	0	B₁	0.9563
264.3	37.83	3.434	E₁	0.9563
264.3	37.83	3.433	E₁	0.9563
253.5	39.45	14.1	A₁	0.9563
249.3	40.12	0	E₂	0.9563
249.3	40.12	0	E₂	0.9563
226.5	44.15	0	E₂	0.9563
226.5	44.15	0	E₂	0.9563
213.1	46.93	0.0259	E₁	0.9563
213.1	46.93	0.0258	E₁	0.9563
190.6	52.47	64.45	A₁	0.9563
143	69.94	0	E₂	0.9563
143	69.94	0	E₂	0.9563
129.7	77.09	0.2278	E₁	0.9563
129.7	77.09	0.2286	E₁	0.9563
101.3	98.68	0	B₂	0.9563
76.25	131.2	0	B₁	0.9563
61.94	161.4	2.535	E₁	0.9563
61.94	161.4	2.537	E₁	0.9563
51.03	196	1.259	A₁	0.9563
40.87	244.7	0	E₂	0.9563
40.87	244.7	0	E₂	0.9563

Vibrations

Note(s):

# becke3lyp/chkbas scfcyc=512 guess=check
# freq geom=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