NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3121	3.204	0	?B	0.9595
3121	3.205	131.8	?A	0.9595
3121	3.205	131.8	?A	0.9595
3114	3.211	14.19	?A	0.9595
3114	3.211	14.19	?A	0.9595
3113	3.212	0	?B	0.9595
3108	3.217	0	?B	0.9595
3107	3.219	29.29	?A	0.9595
3107	3.219	29.29	?A	0.9595
3098	3.228	4.209	?A	0.9595
3098	3.228	4.207	?A	0.9595
3096	3.23	0	?B	0.9595
3091	3.235	0	?B	0.9595
3089	3.237	8.413	?A	0.9595
3089	3.237	8.415	?A	0.9595
3084	3.243	1.735	?A	0.9595
3084	3.243	1.739	?A	0.9595
3083	3.244	0	?B	0.9595
3074	3.253	0	?B	0.9595
3074	3.253	80.1	?A	0.9595
3074	3.253	80.1	?A	0.9595
3059	3.269	3.449	?A	0.9595
3059	3.269	3.449	?A	0.9595
3059	3.269	0	?B	0.9595
1593	6.277	0	?B	0.9523
1591	6.284	0.0084	?A	0.9523
1591	6.284	0.0084	?A	0.9523
1589	6.295	0	?B	0.9523
1588	6.296	1.598	?A	0.9523
1588	6.296	1.598	?A	0.9523
1577	6.34	2.15	?A	0.9523
1577	6.34	2.149	?A	0.9523
1569	6.372	0	?B	0.9523
1562	6.404	0.7519	?A	0.9523
1562	6.404	0.7521	?A	0.9523
1559	6.415	0	?B	0.9523
1539	6.496	0.6031	?A	0.9523
1539	6.496	0.6032	?A	0.9523
1535	6.517	0	?B	0.9523
1533	6.524	0.8068	?A	0.9523
1533	6.524	0.8071	?A	0.9523
1523	6.564	0	?B	0.9523
1515	6.601	0.0519	?A	0.9523
1515	6.601	0.0519	?A	0.9523
1485	6.732	0	?B	0.9523
1478	6.764	12.71	?A	0.9523
1478	6.764	12.71	?A	0.9523
1472	6.795	0	?B	0.9523
1466	6.822	0	?B	0.9523
1457	6.861	44.87	?A	0.9523
1457	6.861	44.88	?A	0.9523
1444	6.925	10.51	?A	0.9523
1444	6.925	10.52	?A	0.9523
1427	7.009	12.54	?A	0.9523
1427	7.009	12.54	?A	0.9523
1423	7.028	0	?B	0.9523
1408	7.103	3.78	?A	0.9523
1408	7.103	3.78	?A	0.9523
1406	7.112	0	?B	0.9523
1394	7.175	0	?B	0.9523
1374	7.276	7.448	?A	0.9523
1374	7.276	7.45	?A	0.9523
1366	7.321	0	?B	0.9523
1355	7.381	0	?B	0.9523
1352	7.398	0.6319	?A	0.9523
1352	7.398	0.6318	?A	0.9523
1344	7.442	0	?B	0.9523
1340	7.462	9.582	?A	0.9523
1340	7.462	9.581	?A	0.9523
1336	7.483	0	?B	0.9523
1332	7.509	0.4569	?A	0.9523
1332	7.509	0.4568	?A	0.9523
1325	7.547	5.226	?A	0.9523
1325	7.547	5.226	?A	0.9523
1319	7.584	0	?B	0.9523
1313	7.615	0.0062	?A	0.9523
1313	7.615	0.0062	?A	0.9523
1299	7.696	0	?B	0.9523
1298	7.701	0	?B	0.9523
1292	7.738	8.31	?A	0.9523
1292	7.738	8.311	?A	0.9523
1274	7.847	0	?B	0.9523
1272	7.864	14.62	?A	0.9523
1272	7.864	14.62	?A	0.9523
1256	7.965	0	?B	0.9523
1255	7.967	4.041	?A	0.9523
1255	7.967	4.041	?A	0.9523
1246	8.025	0	?B	0.9523
1239	8.07	0.0176	?A	0.9523
1239	8.07	0.0176	?A	0.9523
1231	8.121	1.757	?A	0.9523
1231	8.121	1.756	?A	0.9523
1204	8.305	0	?B	0.9523
1201	8.325	0.0364	?A	0.9523
1201	8.325	0.0363	?A	0.9523
1198	8.345	0	?B	0.9523
1181	8.466	4.213	?A	0.9523
1181	8.466	4.213	?A	0.9523
1179	8.481	0	?B	0.9523
1161	8.613	0	?B	0.9523
1159	8.631	1.213	?A	0.9523
1159	8.631	1.214	?A	0.9523
1134	8.821	0	?B	0.9523
1132	8.835	1.884	?A	0.9523
1132	8.835	1.885	?A	0.9523
1093	9.151	0.2889	?A	0.9523
1093	9.151	0.2886	?A	0.9523
1091	9.162	0	?B	0.9523
1071	9.339	0.1518	?A	0.9523
1071	9.339	0.1519	?A	0.9523
1056	9.473	3.229	?A	0.9563
1056	9.473	3.228	?A	0.9563
1051	9.518	0	?B	0.9563
1037	9.639	4.588	?A	0.9563
1037	9.639	4.588	?A	0.9563
1008	9.922	0	?B	0.9563
998.8	10.01	0	?B	0.9563
993.2	10.07	0	?B	0.9563
982.5	10.18	0	E"	0.9563
982.5	10.18	0	E"	0.9563
982.3	10.18	0	A₁"	0.9563
954.7	10.47	0.3198	A₂"	0.9563
952.2	10.5	0	E"	0.9563
952.2	10.5	0	E"	0.9563
946.4	10.57	0	?B	0.9563
942.4	10.61	0	E"	0.9563
942.4	10.61	0	E"	0.9563
935.9	10.68	0	A₁"	0.9563
934.3	10.7	2.242	?A	0.9563
934.3	10.7	2.242	?A	0.9563
932.1	10.73	1.879	A₂"	0.9563
925.4	10.81	0	E"	0.9563
925.4	10.81	0	E"	0.9563
871.8	11.47	0.5308	?A	0.9563
871.8	11.47	0.5309	?A	0.9563
857	11.67	0	A₁"	0.9563
855.7	11.69	0	E"	0.9563
855.7	11.69	0	E"	0.9563
840.6	11.9	5.47	?A	0.9563
840.6	11.9	5.47	?A	0.9563
836.8	11.95	0	?B	0.9563
820.8	12.18	0	A₁"	0.9563
817.8	12.23	0	E"	0.9563
817.8	12.23	0	E"	0.9563
812	12.32	0	E"	0.9563
812	12.32	0	E"	0.9563
806.6	12.4	118.2	A₂"	0.9563
802.3	12.46	0	A₁"	0.9563
779.1	12.84	0	?B	0.9563
778.4	12.85	0	E"	0.9563
778.4	12.85	0	E"	0.9563
767.7	13.03	2.673	?A	0.9563
767.7	13.03	2.673	?A	0.9563
763	13.11	0	E"	0.9563
763	13.11	0	E"	0.9563
762.2	13.12	0	?B	0.9563
758.7	13.18	210.1	A₂"	0.9563
749	13.35	0	A₁"	0.9563
739.8	13.52	0	E"	0.9563
739.8	13.52	0	E"	0.9563
732.4	13.65	0	E"	0.9563
732.4	13.65	0	E"	0.9563
724	13.81	22.84	A₂"	0.9563
720.5	13.88	0	A₁"	0.9563
716	13.97	1.594	?A	0.9563
716	13.97	1.594	?A	0.9563
687.4	14.55	0	E"	0.9563
687.4	14.55	0	E"	0.9563
681.1	14.68	0	?B	0.9563
675.6	14.8	5.838	?A	0.9563
675.6	14.8	5.838	?A	0.9563
666.4	15.01	0	?B	0.9563
663.8	15.06	0	A₁"	0.9563
641.7	15.58	1.645	?A	0.9563
641.7	15.58	1.645	?A	0.9563
620.9	16.11	0	E"	0.9563
620.9	16.11	0	E"	0.9563
618.9	16.16	12.51	?A	0.9563
618.9	16.16	12.51	?A	0.9563
618.8	16.16	0	E"	0.9563
618.8	16.16	0	E"	0.9563
617.2	16.2	0	?B	0.9563
592.1	16.89	0.0704	A₂"	0.9563
589.8	16.96	0	A₁"	0.9563
581.8	17.19	0	?B	0.9563
573.5	17.44	1.862	?A	0.9563
573.5	17.44	1.862	?A	0.9563
565.9	17.67	0	E"	0.9563
565.9	17.67	0	E"	0.9563
559.7	17.87	0	?B	0.9563
549.1	18.21	0.0049	?A	0.9563
549.1	18.21	0.0049	?A	0.9563
535	18.69	0	E"	0.9563
535	18.69	0	E"	0.9563
508.6	19.66	0.0775	?A	0.9563
508.6	19.66	0.0775	?A	0.9563
498	20.08	0.0441	A₂"	0.9563
497.9	20.08	0	A₁"	0.9563
476	21.01	0	E"	0.9563
476	21.01	0	E"	0.9563
467.7	21.38	0	?B	0.9563
465.8	21.47	0	E"	0.9563
465.8	21.47	0	E"	0.9563
456.1	21.93	0	?B	0.9563
442.3	22.61	12.09	A₂"	0.9563
429.4	23.29	2.663	?A	0.9563
429.4	23.29	2.663	?A	0.9563
399.5	25.03	0	?B	0.9563
392.4	25.48	1.18	?A	0.9563
392.4	25.48	1.18	?A	0.9563
386.1	25.9	0	E"	0.9563
386.1	25.9	0	E"	0.9563
380.6	26.27	0	?B	0.9563
365	27.4	0	A₁"	0.9563
341	29.33	0	E"	0.9563
341	29.33	0	E"	0.9563
321.3	31.12	0.0003	?A	0.9563
321.3	31.12	0.0003	?A	0.9563
300.8	33.25	0.0946	A₂"	0.9563
300.5	33.28	0	A₁"	0.9563
296.8	33.69	0	E"	0.9563
296.8	33.69	0	E"	0.9563
262.5	38.09	1.799	A₂"	0.9563
254.5	39.29	0	E"	0.9563
254.5	39.29	0	E"	0.9563
232	43.1	0	?B	0.9563
228.1	43.84	0	?B	0.9563
227.3	44	0.0118	?A	0.9563
227.3	44	0.0118	?A	0.9563
172.3	58.02	0	E"	0.9563
172.3	58.02	0	E"	0.9563
140.3	71.29	2.158	A₂"	0.9563
137.2	72.87	0.3051	?A	0.9563
137.2	72.87	0.3051	?A	0.9563
123.4	81.07	0	E"	0.9563
123.4	81.07	0	E"	0.9563
82.29	121.5	0	A₁"	0.9563
76.8	130.2	0	E"	0.9563
76.8	130.2	0	E"	0.9563
76.24	131.2	1.536	A₂"	0.9563
40.38	247.7	0	A₁"	0.9563
40.18	248.9	0	E"	0.9563
40.18	248.9	0	E"	0.9563
20.7	483.2	0.1559	A₂"	0.9563
16.14	619.6	0	E"	0.9563
16.14	619.6	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