NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3141	3.184	10.56	A₁	0.9597
3140	3.185	11.88	A₁	0.9597
3138	3.187	23.78	B₂	0.9597
3136	3.188	9.561	B₂	0.9597
3134	3.191	2.416	A₁	0.9597
3130	3.195	0.3607	A₁	0.9597
3129	3.196	3.514	B₂	0.9597
3125	3.2	23.14	B₂	0.9597
3125	3.2	1.128	A₁	0.9597
3117	3.208	0.1266	B₂	0.9597
3116	3.209	1.487	A₁	0.9597
3113	3.213	0.4069	A₁	0.9597
3113	3.213	5.306	B₂	0.9597
3109	3.216	2.331	A₁	0.9597
3107	3.218	1.985	B₂	0.9597
3106	3.219	12.8	B₂	0.9597
3106	3.22	0.5966	A₁	0.9597
3105	3.22	2.123	B₂	0.9597
3096	3.23	0.5514	A₁	0.9597
3096	3.23	7.027	B₂	0.9597
3092	3.234	2.584	A₁	0.9597
3092	3.234	2.575	B₂	0.9597
3084	3.242	0.0191	B₂	0.9597
3084	3.242	0.045	A₁	0.9597
1612	6.203	0.3547	A₁	0.9691
1609	6.214	63.84	B₂	0.9691
1607	6.223	0.741	A₁	0.9691
1606	6.226	514.5	B₂	0.9691
1602	6.242	10.46	A₁	0.9691
1592	6.282	2963	B₂	0.9691
1590	6.29	0.0131	A₁	0.9691
1584	6.311	147.2	B₂	0.9691
1568	6.376	36.3	A₁	0.9691
1560	6.409	805.6	B₂	0.9691
1560	6.409	1.053	A₁	0.9691
1538	6.501	0.5755	B₂	0.9691
1536	6.509	1.834	A₁	0.9691
1535	6.516	19.5	B₂	0.9691
1532	6.528	12.74	A₁	0.9691
1526	6.553	0.5427	B₂	0.9691
1520	6.579	21.34	A₁	0.9691
1519	6.585	12.37	B₂	0.9691
1509	6.628	0.212	A₁	0.9691
1500	6.668	78.24	B₂	0.9691
1489	6.714	63.83	B₂	0.9691
1482	6.747	47.9	A₁	0.9691
1479	6.763	0.0045	A₁	0.9691
1470	6.802	111.2	B₂	0.9691
1463	6.835	56.8	B₂	0.9691
1462	6.838	2.735	A₁	0.9691
1459	6.854	0.3112	A₁	0.9691
1450	6.898	47.55	B₂	0.9691
1439	6.947	0.7542	B₂	0.9691
1431	6.988	27.49	A₁	0.9691
1413	7.076	3.776	A₁	0.9691
1411	7.086	85.48	B₂	0.9691
1399	7.146	0.4662	A₁	0.9691
1392	7.186	2.453	B₂	0.9691
1384	7.226	25.74	B₂	0.9691
1382	7.236	85.57	B₂	0.9691
1380	7.247	0.0509	A₁	0.9691
1369	7.307	40.16	A₁	0.9691
1367	7.315	98.71	B₂	0.9691
1363	7.336	158.1	A₁	0.9691
1358	7.363	82.16	A₁	0.9691
1355	7.378	57.23	B₂	0.9691
1347	7.424	3.427	A₁	0.9691
1345	7.436	4.093	A₁	0.9691
1344	7.442	19.89	B₂	0.9691
1340	7.465	647.2	B₂	0.9691
1328	7.527	48.73	A₁	0.9691
1322	7.563	70.6	B₂	0.9691
1319	7.579	6.529	A₁	0.9691
1307	7.654	109.5	B₂	0.9691
1292	7.74	116.6	A₁	0.9691
1290	7.754	1259	B₂	0.9691
1286	7.778	0.1515	A₁	0.9691
1274	7.85	82.67	A₁	0.9691
1263	7.915	9.207	B₂	0.9691
1263	7.918	108.9	A₁	0.9691
1256	7.962	24.06	A₁	0.9691
1255	7.97	11.3	B₂	0.9691
1252	7.99	0.5192	A₁	0.9691
1250	8.001	502	B₂	0.9691
1247	8.018	7.467	A₁	0.9691
1241	8.061	1511	B₂	0.9691
1225	8.166	0.4546	A₁	0.9691
1218	8.212	12.47	B₂	0.9691
1205	8.298	1.715	B₂	0.9691
1194	8.376	5.131	A₁	0.9691
1182	8.462	18.25	B₂	0.9691
1179	8.479	0.092	A₁	0.9691
1168	8.56	3.879	B₂	0.9691
1165	8.582	8.476	A₁	0.9691
1148	8.708	26.22	A₁	0.9691
1148	8.712	186.5	B₂	0.9691
1122	8.915	0.7344	A₁	0.9691
1111	9.003	124.5	B₂	0.9691
1106	9.042	149.7	B₂	0.9691
1103	9.067	4.147	A₁	0.9691
1079	9.268	12.56	B₂	0.9691
1069	9.354	2.215	A₁	0.9794
1066	9.38	5.47	B₂	0.9794
1066	9.383	0.7128	A₁	0.9794
1060	9.431	1.225	A₁	0.9794
1056	9.467	55.69	B₂	0.9794
1031	9.7	13.89	B₂	0.9794
1028	9.731	1.984	A₁	0.9794
995	10.05	0	A₂	0.9794
995	10.05	0.1973	B₁	0.9794
992.6	10.07	3.188	A₁	0.9794
991.3	10.09	6.398	B₂	0.9794
986.6	10.14	6.139	B₂	0.9794
979.7	10.21	0.0197	B₁	0.9794
979.1	10.21	0	A₂	0.9794
963.2	10.38	0	A₂	0.9794
957.2	10.45	0.0163	B₁	0.9794
954.3	10.48	0.5017	B₁	0.9794
946.6	10.56	0	A₂	0.9794
938.6	10.65	0.2951	A₁	0.9794
938.1	10.66	0	A₂	0.9794
935.2	10.69	0.0712	B₁	0.9794
925.3	10.81	0	A₂	0.9794
909.8	10.99	0.2761	B₁	0.9794
907.6	11.02	0	A₂	0.9794
898.3	11.13	23.6	B₂	0.9794
889.7	11.24	6.268	A₁	0.9794
863.1	11.59	21.97	B₂	0.9794
858.1	11.65	0	A₂	0.9794
858.1	11.65	0.2683	B₁	0.9794
817.6	12.23	8.061	B₂	0.9794
817.5	12.23	23.38	A₁	0.9794
811.3	12.33	24.49	B₁	0.9794
810.7	12.34	0	A₂	0.9794
810.1	12.34	0	A₂	0.9794
808.4	12.37	0.0021	B₁	0.9794
805.7	12.41	32.59	B₁	0.9794
799.6	12.51	0	A₂	0.9794
796.8	12.55	88.43	B₁	0.9794
788.5	12.68	13.56	A₁	0.9794
766.8	13.04	1.958	B₂	0.9794
763.8	13.09	0	A₂	0.9794
762.3	13.12	131.3	B₁	0.9794
753.9	13.27	55.32	A₁	0.9794
744.3	13.44	0	A₂	0.9794
739.9	13.52	25.75	B₁	0.9794
731.5	13.67	41.61	B₂	0.9794
720.9	13.87	0	A₂	0.9794
718.6	13.92	0.1339	B₁	0.9794
717.4	13.94	0	A₂	0.9794
703.6	14.21	1.672	B₁	0.9794
702.7	14.23	0	A₂	0.9794
696	14.37	0.4502	B₁	0.9794
695.7	14.37	0.2589	A₁	0.9794
688.8	14.52	0	A₂	0.9794
686.7	14.56	0.2677	B₂	0.9794
676.5	14.78	35.67	B₂	0.9794
666	15.01	0.8747	A₁	0.9794
656.6	15.23	0.0679	A₁	0.9794
651.8	15.34	0	A₂	0.9794
647.1	15.45	0.0039	B₁	0.9794
640.8	15.61	100	B₂	0.9794
625.7	15.98	0.4251	B₁	0.9794
622.5	16.06	3.903	B₂	0.9794
619.5	16.14	0	A₂	0.9794
619	16.16	0	A₁	0.9794
607.4	16.46	0.1708	A₁	0.9794
606.2	16.5	15.24	B₂	0.9794
603.4	16.57	0	A₂	0.9794
602.4	16.6	1.159	B₁	0.9794
592.1	16.89	23.06	B₂	0.9794
574.5	17.41	0	A₂	0.9794
565.6	17.68	0.184	B₁	0.9794
558.4	17.91	0.5099	A₁	0.9794
557.1	17.95	0	A₂	0.9794
547.7	18.26	5.667	B₂	0.9794
540.5	18.5	8.643	B₁	0.9794
536.5	18.64	3.665	B₂	0.9794
526.2	19	0.0652	B₁	0.9794
515.7	19.39	0.0495	A₁	0.9794
505.4	19.79	0	A₂	0.9794
498.4	20.06	0.3624	A₁	0.9794
475.9	21.01	0.0918	B₂	0.9794
472.2	21.18	0	A₂	0.9794
464.1	21.55	0.8054	B₁	0.9794
461.3	21.68	0.3855	B₁	0.9794
460.3	21.73	0	A₂	0.9794
452.1	22.12	0.6327	A₁	0.9794
450.1	22.22	0.0116	B₂	0.9794
436.8	22.89	0.9041	A₁	0.9794
434.5	23.01	0	A₂	0.9794
430.7	23.22	1.876	B₁	0.9794
415	24.1	30.71	B₂	0.9794
413.8	24.17	0.0803	A₁	0.9794
393	25.45	0.4837	B₂	0.9794
377.9	26.46	0.7984	A₁	0.9794
358	27.93	0	A₂	0.9794
337.8	29.61	0.1811	B₁	0.9794
335.4	29.81	34.07	B₂	0.9794
326.2	30.66	0	A₂	0.9794
322.1	31.04	0.6392	A₁	0.9794
310.4	32.21	0.3272	B₁	0.9794
305.1	32.77	0	A₂	0.9794
303.2	32.98	11.25	B₂	0.9794
291.6	34.29	2.35	B₂	0.9794
285.8	34.99	0.12	B₁	0.9794
283.3	35.3	0	A₂	0.9794
271.4	36.85	0.0095	B₁	0.9794
250.6	39.9	0	A₂	0.9794
247.1	40.46	0.5234	A₁	0.9794
219.3	45.59	0.1518	B₁	0.9794
174.1	57.42	0	A₂	0.9794
171.7	58.25	0.9333	B₂	0.9794
167.8	59.59	0.0034	A₁	0.9794
135.7	73.7	0.0001	B₁	0.9794
126.1	79.32	2.491	B₁	0.9794
125.7	79.57	0	A₂	0.9794
121	82.62	0	A₂	0.9794
118.8	84.2	7.998	B₁	0.9794
86.06	116.2	0.9511	A₁	0.9794
68.6	145.8	0.1322	B₁	0.9794
67.75	147.6	0	A₂	0.9794
48.12	207.8	0.017	B₁	0.9794
47.54	210.3	0	A₂	0.9794
29.06	344.2	0	A₂	0.9794
26.06	383.7	0.0489	B₁	0.9794
13.17	759.6	0	A₂	0.9794
12.66	789.7	0.2722	B₁	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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