NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3097	3.229	27.26	A₁	0.9597
3097	3.229	85.87	B₂	0.9597
3089	3.237	3.136	A₁	0.9597
3089	3.237	22.58	B₂	0.9597
3066	3.261	7.433	A₁	0.9597
3066	3.261	16.36	B₂	0.9597
3047	3.282	160.4	A₁	0.9597
3046	3.283	79.22	B₂	0.9597
3046	3.283	222.1	A₁	0.9597
3045	3.284	79.18	B₂	0.9597
3033	3.297	0.2126	A₁	0.9597
3033	3.297	76.94	B₂	0.9597
3030	3.3	29.1	A₁	0.9597
3026	3.305	6.912	B₂	0.9597
3025	3.306	0.3832	A₁	0.9597
3025	3.306	64	A₁	0.9597
3023	3.308	1.946	B₂	0.9597
3018	3.314	16.74	A₁	0.9597
1631	6.13	179.7	A₁	0.9691
1610	6.212	63.13	B₂	0.9691
1600	6.249	26.46	A₁	0.9691
1586	6.306	1.647	A₁	0.9691
1586	6.306	145.2	B₂	0.9691
1578	6.339	32.54	A₁	0.9691
1574	6.352	116.4	B₂	0.9691
1563	6.397	5.312	A₁	0.9691
1560	6.41	20.19	B₂	0.9691
1555	6.431	126.3	B₂	0.9691
1554	6.436	135.1	A₁	0.9691
1543	6.479	40.88	B₂	0.9691
1534	6.519	2.257	A₁	0.9691
1513	6.607	30.73	B₂	0.9691
1509	6.628	1.489	A₁	0.9691
1500	6.667	135	B₂	0.9691
1493	6.699	2.032	A₁	0.9691
1484	6.737	6.529	A₁	0.9691
1484	6.74	58.12	B₂	0.9691
1469	6.808	28.51	A₁	0.9691
1462	6.839	12.44	B₂	0.9691
1462	6.841	16.88	A₁	0.9691
1443	6.93	0.0066	A₁	0.9691
1442	6.935	4.29	B₂	0.9691
1433	6.977	149.2	B₂	0.9691
1426	7.014	23.29	B₂	0.9691
1424	7.024	6.438	A₁	0.9691
1415	7.069	98.71	B₂	0.9691
1412	7.081	3.203	A₁	0.9691
1404	7.12	1.175	B₂	0.9691
1398	7.151	0.9989	B₂	0.9691
1396	7.164	192.7	A₁	0.9691
1392	7.184	60.84	B₂	0.9691
1390	7.193	3.706	B₂	0.9691
1383	7.231	24.85	B₂	0.9691
1378	7.258	2.724	A₁	0.9691
1377	7.262	30.73	A₁	0.9691
1369	7.302	24.82	B₂	0.9691
1364	7.333	0.486	A₁	0.9691
1362	7.341	22.79	B₂	0.9691
1352	7.394	4.986	A₁	0.9691
1352	7.397	137.6	B₂	0.9691
1344	7.438	140.7	A₁	0.9691
1334	7.498	138.1	A₁	0.9691
1329	7.524	350.4	B₂	0.9691
1319	7.581	174.5	A₁	0.9691
1305	7.662	6.449	A₁	0.9691
1304	7.668	10.5	B₂	0.9691
1295	7.723	3.056	B₂	0.9691
1295	7.723	7.776	A₁	0.9691
1279	7.817	1.401	B₂	0.9691
1277	7.829	8.031	A₁	0.9691
1270	7.875	13.56	A₁	0.9691
1264	7.914	278.9	B₂	0.9691
1251	7.993	315.1	A₁	0.9691
1250	8.003	36.45	B₂	0.9691
1240	8.061	0.0631	B₂	0.9691
1233	8.11	1.02	A₁	0.9691
1221	8.19	16.3	A₁	0.9691
1215	8.229	3.882	B₂	0.9691
1202	8.318	18.14	A₁	0.9691
1190	8.403	174.7	B₂	0.9691
1180	8.477	6.586	A₁	0.9691
1178	8.489	57.59	B₂	0.9691
1169	8.556	121.4	B₂	0.9691
1159	8.629	0.0072	A₁	0.9691
1143	8.75	22.77	A₁	0.9691
1142	8.757	121.3	B₂	0.9691
1140	8.771	47.08	B₂	0.9691
1139	8.783	1.69	A₁	0.9691
1108	9.024	2.006	A₁	0.9691
1103	9.062	3.366	B₂	0.9691
1098	9.106	1.736	A₁	0.9691
1088	9.191	14.84	B₂	0.9794
1081	9.25	3.598	B₂	0.9691
1027	9.738	21.72	B₂	0.9794
1025	9.755	0.0322	A₁	0.9794
1013	9.871	42.61	B₂	0.9794
990.5	10.1	0.6329	A₁	0.9794
984	10.16	0.8784	A₁	0.9794
977.4	10.23	12.61	B₂	0.9794
974.4	10.26	2.296	A₁	0.9794
965.7	10.36	4.826	B₂	0.9794
916.7	10.91	3.232	B₁	0.9794
910.6	10.98	0.0529	B₁	0.9794
910.5	10.98	0	A₂	0.9794
908	11.01	0	A₂	0.9794
875.7	11.42	0.0192	B₁	0.9794
875.6	11.42	0	A₂	0.9794
874.9	11.43	0.1179	A₁	0.9794
857.4	11.66	13.61	B₂	0.9794
851.1	11.75	26.89	B₁	0.9794
839.2	11.92	0.0157	A₁	0.9794
834.8	11.98	94.15	B₁	0.9794
831.3	12.03	23.75	B₂	0.9794
829.4	12.06	0.0744	B₂	0.9794
825.6	12.11	1.065	A₁	0.9794
820.9	12.18	0	A₂	0.9794
815.2	12.27	37.06	B₂	0.9794
811	12.33	22.64	B₁	0.9794
809.8	12.35	5.589	A₁	0.9794
788.9	12.68	0	A₂	0.9794
783.4	12.77	0	A₂	0.9794
775	12.9	57.15	B₁	0.9794
771	12.97	0.7843	B₁	0.9794
751.7	13.3	1.413	B₂	0.9794
750.2	13.33	0	A₂	0.9794
746.6	13.39	0.1919	A₁	0.9794
745.1	13.42	18.8	B₁	0.9794
742.3	13.47	0.1209	B₁	0.9794
742	13.48	2.444	B₂	0.9794
737	13.57	0	A₂	0.9794
733.5	13.63	0	A₂	0.9794
732.3	13.66	0.3508	B₁	0.9794
722.6	13.84	10.9	B₁	0.9794
715.2	13.98	0.0868	A₁	0.9794
714.3	14	0	A₂	0.9794
701.6	14.25	3.513	B₁	0.9794
675.4	14.81	0.0001	B₁	0.9794
670.8	14.91	0	A₂	0.9794
655.1	15.26	5.569	A₁	0.9794
652.5	15.33	9.175	B₂	0.9794
648.9	15.41	19.56	B₁	0.9794
645.6	15.49	0	A₂	0.9794
644.2	15.52	0.0003	A₁	0.9794
643.2	15.55	3.609	B₂	0.9794
626.8	15.95	0.2352	B₁	0.9794
626	15.97	0	A₂	0.9794
624.6	16.01	0.3004	A₁	0.9794
621.7	16.09	8.936	A₁	0.9794
616.5	16.22	4.788	B₂	0.9794
604.3	16.55	0	A₂	0.9794
602.9	16.59	1.551	B₁	0.9794
591.5	16.91	1.33	B₂	0.9794
591.1	16.92	0.4139	B₁	0.9794
590.6	16.93	1.143	A₁	0.9794
586.8	17.04	0	A₂	0.9794
581.2	17.21	1.068	B₁	0.9794
570.4	17.53	0	A₂	0.9794
557.6	17.93	12.7	A₁	0.9794
554.7	18.03	4.886	B₂	0.9794
550.6	18.16	4.267	B₁	0.9794
548.6	18.23	0	A₂	0.9794
533.1	18.76	0.9885	B₂	0.9794
531	18.83	0	A₂	0.9794
529.4	18.89	1.632	B₂	0.9794
528.1	18.93	10.97	B₁	0.9794
510.9	19.57	0.5694	B₁	0.9794
505.9	19.77	0	A₂	0.9794
497.5	20.1	0.0006	A₁	0.9794
491.9	20.33	0.0284	B₂	0.9794
484.7	20.63	4.088	B₂	0.9794
482.1	20.74	1.442	A₁	0.9794
476.5	20.99	0.0608	B₁	0.9794
461.5	21.67	0.0366	B₂	0.9794
461.4	21.67	0.1725	A₁	0.9794
437.2	22.87	0.0432	B₁	0.9794
434	23.04	0.0372	B₁	0.9794
418	23.92	0	A₂	0.9794
381.3	26.23	0.0498	A₁	0.9794
376.8	26.54	0.0769	B₁	0.9794
373.9	26.75	0	A₂	0.9794
370.8	26.97	0.0838	A₁	0.9794
369.6	27.06	0.0192	B₁	0.9794
366	27.32	2.161	B₂	0.9794
361.4	27.67	0.4362	B₁	0.9794
358.3	27.91	0	A₂	0.9794
337.8	29.61	1.054	B₂	0.9794
333.4	29.99	0.3088	B₁	0.9794
329.2	30.38	0	A₂	0.9794
323.3	30.93	0.0105	A₁	0.9794
301.4	33.18	0	A₂	0.9794
282.6	35.38	0	A₂	0.9794
273.5	36.57	0.0243	B₁	0.9794
264.9	37.74	20.19	A₁	0.9794
261.9	38.19	48.5	B₂	0.9794
247	40.48	0.1541	A₁	0.9794
238.4	41.94	0.6752	B₂	0.9794
237	42.2	0.0505	B₁	0.9794
229.6	43.56	0	A₂	0.9794
219.1	45.65	4.364	B₁	0.9794
206.7	48.37	1.626	B₁	0.9794
199.7	50.07	0	A₂	0.9794
140.2	71.31	0	A₂	0.9794
135.8	73.66	0.348	B₁	0.9794
130.8	76.45	0	A₂	0.9794
124.2	80.48	0.0535	B₁	0.9794
99.47	100.5	0.121	B₁	0.9794
70.99	140.9	0	A₂	0.9794
57.65	173.5	0.6959	B₁	0.9794
38.46	260	0	A₂	0.9794
38.02	263.1	0.3074	B₁	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