NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.176	0	A'	0.9595
3148	3.176	25.96	E'	0.9595
3148	3.176	25.96	E'	0.9595
3114	3.212	75.41	E'	0.9595
3114	3.212	75.42	E'	0.9595
3114	3.212	0	A'	0.9595
3103	3.223	0	A'	0.9595
3102	3.224	26.18	E'	0.9595
3102	3.224	26.18	E'	0.9595
3098	3.228	16.05	E'	0.9595
3098	3.228	16.05	E'	0.9595
3097	3.229	0	A'	0.9595
3093	3.234	0	A'	0.9595
3092	3.234	10.55	E'	0.9595
3092	3.234	10.55	E'	0.9595
3075	3.252	65.62	E'	0.9595
3075	3.252	65.62	E'	0.9595
3075	3.252	0	A'	0.9595
3064	3.264	0	A'	0.9595
3064	3.264	30.36	E'	0.9595
3064	3.264	30.36	E'	0.9595
3059	3.269	1.145	E'	0.9595
3059	3.269	1.145	E'	0.9595
3059	3.269	0	A'	0.9595
1589	6.292	3.06	E'	0.9523
1589	6.292	3.061	E'	0.9523
1588	6.297	0	A'	0.9523
1579	6.334	24.63	E'	0.9523
1579	6.334	24.62	E'	0.9523
1578	6.338	0	A'	0.9523
1576	6.345	2.46	E'	0.9523
1576	6.345	2.46	E'	0.9523
1571	6.367	0	A'	0.9523
1563	6.397	4.771	E'	0.9523
1563	6.397	4.771	E'	0.9523
1556	6.425	0	A'	0.9523
1555	6.431	0.2396	E'	0.9523
1555	6.431	0.2396	E'	0.9523
1535	6.516	0	A'	0.9523
1513	6.61	12.59	E'	0.9523
1513	6.61	12.59	E'	0.9523
1508	6.631	0	A'	0.9523
1484	6.74	7.323	E'	0.9523
1484	6.74	7.323	E'	0.9523
1483	6.744	0	A'	0.9523
1473	6.788	0	A'	0.9523
1461	6.846	0	A'	0.9523
1459	6.854	26.82	E'	0.9523
1459	6.854	26.82	E'	0.9523
1452	6.885	7.957	E'	0.9523
1452	6.885	7.956	E'	0.9523
1427	7.008	22.13	E'	0.9523
1427	7.008	22.13	E'	0.9523
1420	7.04	0	A'	0.9523
1400	7.141	0	A'	0.9523
1399	7.148	5.021	E'	0.9523
1399	7.148	5.021	E'	0.9523
1366	7.323	19.96	E'	0.9523
1366	7.323	19.96	E'	0.9523
1365	7.324	0	A'	0.9523
1356	7.373	11.15	E'	0.9523
1356	7.373	11.15	E'	0.9523
1342	7.454	17	E'	0.9523
1342	7.454	17	E'	0.9523
1333	7.504	0	A'	0.9523
1319	7.579	0.7883	E'	0.9523
1319	7.579	0.7881	E'	0.9523
1318	7.587	0	A'	0.9523
1312	7.619	2.904	E'	0.9523
1312	7.619	2.904	E'	0.9523
1303	7.674	0	A'	0.9523
1299	7.696	0.1871	E'	0.9523
1299	7.696	0.187	E'	0.9523
1294	7.729	0	A'	0.9523
1290	7.753	0	A'	0.9523
1281	7.805	4.267	E'	0.9523
1281	7.805	4.268	E'	0.9523
1262	7.926	0	A'	0.9523
1256	7.963	0	A'	0.9523
1252	7.988	0.7215	E'	0.9523
1252	7.988	0.7214	E'	0.9523
1245	8.035	3.618	E'	0.9523
1245	8.035	3.618	E'	0.9523
1226	8.159	0	A'	0.9523
1219	8.201	0	A'	0.9523
1206	8.289	0.0111	E'	0.9523
1206	8.289	0.0111	E'	0.9523
1194	8.377	0	A'	0.9523
1188	8.419	6.322	E'	0.9523
1188	8.419	6.323	E'	0.9523
1184	8.449	0	A'	0.9523
1177	8.5	0.5756	E'	0.9523
1177	8.5	0.5757	E'	0.9523
1141	8.761	0	A'	0.9523
1132	8.838	0.8298	E'	0.9523
1132	8.838	0.8295	E'	0.9523
1116	8.963	0	A'	0.9523
1109	9.016	2.498	E'	0.9523
1109	9.016	2.498	E'	0.9523
1090	9.174	3.836	E'	0.9523
1090	9.174	3.836	E'	0.9523
1077	9.281	0	A'	0.9523
1063	9.409	0	A'	0.9523
1062	9.416	4.498	E'	0.9563
1062	9.416	4.497	E'	0.9563
1045	9.568	0	A'	0.9563
1042	9.599	1.062	E'	0.9563
1042	9.599	1.061	E'	0.9563
1010	9.902	0	A'	0.9563
998.7	10.01	3.356	E'	0.9563
998.7	10.01	3.356	E'	0.9563
981.6	10.19	0	E"	0.9563
981.6	10.19	0	E"	0.9563
981.3	10.19	0.0136	A"	0.9563
967	10.34	1.569	A"	0.9563
966.5	10.35	0	E"	0.9563
966.5	10.35	0	E"	0.9563
935.7	10.69	0	E"	0.9563
935.7	10.69	0	E"	0.9563
934.9	10.7	2.729	A"	0.9563
919.7	10.87	0.4379	E'	0.9563
919.7	10.87	0.4377	E'	0.9563
909.6	10.99	0	A'	0.9563
887.1	11.27	2.251	A"	0.9563
885.6	11.29	0	E"	0.9563
885.6	11.29	0	E"	0.9563
860	11.63	7.051	A"	0.9563
857.1	11.67	0	E"	0.9563
857.1	11.67	0	E"	0.9563
854	11.71	16.81	A"	0.9563
853.7	11.71	3.11	E'	0.9563
853.7	11.71	3.11	E'	0.9563
848.5	11.79	0	E"	0.9563
848.5	11.79	0	E"	0.9563
823.4	12.15	0	A'	0.9563
808	12.38	0	E"	0.9563
808	12.38	0	E"	0.9563
805.8	12.41	67.8	A"	0.9563
785.9	12.73	0.3485	E'	0.9563
785.9	12.73	0.3485	E'	0.9563
779.5	12.83	0	A'	0.9563
770.6	12.98	0	A'	0.9563
770.5	12.98	0.3496	A"	0.9563
761.9	13.12	0	E"	0.9563
761.9	13.12	0	E"	0.9563
756.2	13.22	166.7	A"	0.9563
750.3	13.33	0	E"	0.9563
750.3	13.33	0	E"	0.9563
745.5	13.41	84.39	A"	0.9563
736.7	13.57	0	E"	0.9563
736.7	13.57	0	E"	0.9563
728.2	13.73	0.086	A"	0.9563
727	13.75	0	A'	0.9563
710.6	14.07	0	E"	0.9563
710.6	14.07	0	E"	0.9563
691.9	14.45	0.8308	E'	0.9563
691.9	14.45	0.8309	E'	0.9563
667.4	14.98	0.3476	A"	0.9563
667.2	14.99	0	E"	0.9563
667.2	14.99	0	E"	0.9563
664.8	15.04	5.39	E'	0.9563
664.8	15.04	5.39	E'	0.9563
641.3	15.59	2.582	E'	0.9563
641.3	15.59	2.581	E'	0.9563
635.3	15.74	0	A'	0.9563
630.6	15.86	0	A'	0.9563
619.4	16.14	4.607	E'	0.9563
619.4	16.14	4.607	E'	0.9563
611.3	16.36	1.907	A"	0.9563
595.3	16.8	0	E"	0.9563
595.3	16.8	0	E"	0.9563
577.7	17.31	0	E"	0.9563
577.7	17.31	0	E"	0.9563
560.9	17.83	0.0327	A"	0.9563
552.8	18.09	0	A'	0.9563
551.1	18.15	11.19	E'	0.9563
551.1	18.15	11.19	E'	0.9563
535.8	18.66	0	A'	0.9563
533.8	18.73	6.807	A"	0.9563
532.7	18.77	0	E"	0.9563
532.7	18.77	0	E"	0.9563
524.6	19.06	2.174	E'	0.9563
524.6	19.06	2.174	E'	0.9563
493	20.28	0.6249	A"	0.9563
474.9	21.06	0	E"	0.9563
474.9	21.06	0	E"	0.9563
445.3	22.46	0	A'	0.9563
442.6	22.6	0.2789	E'	0.9563
442.6	22.6	0.2789	E'	0.9563
437.6	22.85	0	E"	0.9563
437.6	22.85	0	E"	0.9563
432.6	23.12	3.662	A"	0.9563
422.1	23.69	0	A'	0.9563
401.6	24.9	0.1807	E'	0.9563
401.6	24.9	0.1807	E'	0.9563
382.9	26.12	0	E"	0.9563
382.9	26.12	0	E"	0.9563
364.4	27.44	0.063	A"	0.9563
329.7	30.33	0	E"	0.9563
329.7	30.33	0	E"	0.9563
322.8	30.98	0	A'	0.9563
303.5	32.95	0.2557	E'	0.9563
303.5	32.95	0.2557	E'	0.9563
287.8	34.75	1.204	A"	0.9563
272.6	36.68	0	A'	0.9563
258.5	38.69	0	E"	0.9563
258.5	38.69	0	E"	0.9563
231.6	43.17	0.2615	E'	0.9563
231.6	43.17	0.2615	E'	0.9563
223.1	44.83	1.648	A"	0.9563
205.5	48.67	0	A'	0.9563
174.4	57.35	0	E"	0.9563
174.4	57.35	0	E"	0.9563
162.1	61.68	0.2133	A"	0.9563
130.4	76.66	0	E"	0.9563
130.4	76.66	0	E"	0.9563
125.3	79.8	0.1863	E'	0.9563
125.3	79.8	0.1863	E'	0.9563
114.5	87.34	0.8191	A"	0.9563
79.71	125.5	0	E"	0.9563
79.71	125.5	0	E"	0.9563
74.34	134.5	0.9793	A"	0.9563
57.8	173	0	E"	0.9563
57.8	173	0	E"	0.9563
40.19	248.8	0.5637	A"	0.9563
4.79	2088	0	E"	0.9563
4.79	2088	0	E"	0.9563
1.675	5969	0.0038	A"	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