NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3146	3.179	0	A₁'	0.9595
3144	3.181	29.83	E'	0.9595
3144	3.181	29.83	E'	0.9595
3125	3.2	23.32	E'	0.9595
3125	3.2	23.32	E'	0.9595
3124	3.201	0	A₂'	0.9595
3111	3.214	0	A₁'	0.9595
3111	3.215	92.26	E'	0.9595
3111	3.215	92.26	E'	0.9595
3097	3.229	25.65	E'	0.9595
3097	3.229	25.66	E'	0.9595
3096	3.23	0	A₂'	0.9595
3096	3.23	0	A₁'	0.9595
3095	3.231	17.73	E'	0.9595
3095	3.231	17.73	E'	0.9595
3090	3.236	2.309	E'	0.9595
3090	3.236	2.31	E'	0.9595
3090	3.236	0	A₂'	0.9595
3075	3.252	0	A₁'	0.9595
3075	3.252	61.03	E'	0.9595
3075	3.252	61.04	E'	0.9595
3073	3.254	53.08	E'	0.9595
3073	3.254	53.08	E'	0.9595
3073	3.254	0	A₂'	0.9595
3059	3.269	0	A₁'	0.9595
3059	3.269	1.519	E'	0.9595
3059	3.269	1.518	E'	0.9595
3058	3.27	0.9878	E'	0.9595
3058	3.27	0.9882	E'	0.9595
3058	3.27	0	A₂'	0.9595
1599	6.254	0	A₂'	0.9523
1592	6.282	0.0931	E'	0.9523
1592	6.282	0.093	E'	0.9523
1588	6.299	0	A₂'	0.9523
1586	6.306	0	A₁'	0.9523
1585	6.308	0.0806	E'	0.9523
1585	6.308	0.0808	E'	0.9523
1578	6.337	1.212	E'	0.9523
1578	6.337	1.212	E'	0.9523
1556	6.426	0.0339	E'	0.9523
1556	6.426	0.0338	E'	0.9523
1556	6.429	0	A₂'	0.9523
1550	6.45	0	A₁'	0.9523
1547	6.463	0.0999	E'	0.9523
1547	6.463	0.1	E'	0.9523
1526	6.552	4.298	E'	0.9523
1526	6.552	4.298	E'	0.9523
1511	6.618	0	A₁'	0.9523
1495	6.689	81.58	E'	0.9523
1495	6.689	81.58	E'	0.9523
1485	6.733	0	A₂'	0.9523
1482	6.749	2.194	E'	0.9523
1482	6.749	2.194	E'	0.9523
1465	6.827	0	A₁'	0.9523
1447	6.912	0	A₂'	0.9523
1446	6.916	12.87	E'	0.9523
1446	6.916	12.87	E'	0.9523
1438	6.955	0	A₁'	0.9523
1436	6.962	1.894	E'	0.9523
1436	6.962	1.894	E'	0.9523
1432	6.983	46.42	E'	0.9523
1432	6.983	46.42	E'	0.9523
1418	7.052	0	A₁'	0.9523
1395	7.171	0	A₂'	0.9523
1384	7.225	50.11	E'	0.9523
1384	7.225	50.11	E'	0.9523
1339	7.47	0.0054	E'	0.9523
1339	7.47	0.0053	E'	0.9523
1322	7.565	0	A₂'	0.9523
1321	7.571	0	A₁'	0.9523
1320	7.575	0.0937	E'	0.9523
1320	7.575	0.0934	E'	0.9523
1315	7.603	0	A₁'	0.9523
1315	7.604	0.1692	E'	0.9523
1315	7.604	0.1692	E'	0.9523
1311	7.626	0.0284	E'	0.9523
1311	7.626	0.0283	E'	0.9523
1303	7.672	0	A₁'	0.9523
1294	7.726	9.37	E'	0.9523
1294	7.726	9.37	E'	0.9523
1294	7.729	0	A₂'	0.9523
1290	7.754	6.402	E'	0.9523
1290	7.754	6.403	E'	0.9523
1282	7.802	0	A₂'	0.9523
1271	7.869	0	A₁'	0.9523
1245	8.031	0.6249	E'	0.9523
1245	8.031	0.6253	E'	0.9523
1237	8.083	0	A₁'	0.9523
1227	8.15	0.4277	E'	0.9523
1227	8.15	0.4277	E'	0.9523
1224	8.171	0	A₁'	0.9523
1222	8.183	0	A₂'	0.9523
1211	8.258	2.327	E'	0.9523
1211	8.258	2.326	E'	0.9523
1190	8.403	2.703	E'	0.9523
1190	8.403	2.704	E'	0.9523
1186	8.433	0	A₁'	0.9523
1182	8.462	0.6878	E'	0.9523
1182	8.462	0.6882	E'	0.9523
1179	8.483	0.0022	E'	0.9523
1179	8.483	0.0022	E'	0.9523
1178	8.49	0	A₂'	0.9523
1130	8.849	0.076	E'	0.9523
1130	8.849	0.0762	E'	0.9523
1129	8.856	0	A₂'	0.9523
1102	9.073	0	A₁'	0.9523
1102	9.073	0.0005	E'	0.9523
1102	9.073	0.0005	E'	0.9523
1062	9.419	0.2747	E'	0.9523
1062	9.419	0.2746	E'	0.9523
1061	9.423	0	A₁'	0.9523
1060	9.438	4.338	E'	0.9563
1060	9.438	4.338	E'	0.9563
1054	9.492	0	A₂'	0.9563
1049	9.537	7.165	E'	0.9563
1049	9.537	7.163	E'	0.9563
1035	9.664	0	A₁'	0.9563
1010	9.898	0	A₂'	0.9563
1006	9.945	1.129	E'	0.9563
1006	9.945	1.129	E'	0.9563
998.5	10.02	0.9998	E'	0.9563
998.5	10.02	0.9999	E'	0.9563
994.7	10.05	0	A₂'	0.9563
983.1	10.17	0.0013	A₂"	0.9563
983	10.17	0	E"	0.9563
983	10.17	0	E"	0.9563
978.9	10.22	0	E"	0.9563
978.9	10.22	0	E"	0.9563
978.8	10.22	0	A₁"	0.9563
939.8	10.64	6.448	A₂"	0.9563
939.3	10.65	0	E"	0.9563
939.3	10.65	0	E"	0.9563
930.7	10.75	0	E"	0.9563
930.7	10.75	0	E"	0.9563
930	10.75	0	A₁"	0.9563
892.1	11.21	0.0522	E'	0.9563
892.1	11.21	0.0522	E'	0.9563
870.6	11.49	0	E"	0.9563
870.6	11.49	0	E"	0.9563
869.1	11.51	0	A₁"	0.9563
863.9	11.58	44.41	A₂"	0.9563
861.6	11.61	0	E"	0.9563
861.6	11.61	0	E"	0.9563
858	11.66	0	A₁"	0.9563
853.8	11.71	0	E"	0.9563
853.8	11.71	0	E"	0.9563
848.3	11.79	25.78	A₂"	0.9563
833.8	11.99	0	E"	0.9563
833.8	11.99	0	E"	0.9563
793.2	12.61	0	A₁'	0.9563
790.2	12.66	0	A₂'	0.9563
779.7	12.83	0.2304	E'	0.9563
779.7	12.83	0.2304	E'	0.9563
776.2	12.88	0	A₁"	0.9563
768.3	13.01	0	E"	0.9563
768.3	13.01	0	E"	0.9563
762.7	13.11	0	A₁"	0.9563
758.7	13.18	0	E"	0.9563
758.7	13.18	0	E"	0.9563
755.3	13.24	277.8	A₂"	0.9563
755.2	13.24	0	E"	0.9563
755.2	13.24	0	E"	0.9563
737.8	13.55	0	A₁'	0.9563
728.9	13.72	0	A₁"	0.9563
716.8	13.95	0	E"	0.9563
716.8	13.95	0	E"	0.9563
714.6	13.99	66.49	A₂"	0.9563
707.6	14.13	1.308	E'	0.9563
707.6	14.13	1.308	E'	0.9563
696.6	14.36	0	E"	0.9563
696.6	14.36	0	E"	0.9563
692.3	14.44	0	A₁'	0.9563
691.1	14.47	0	A₂'	0.9563
673.2	14.86	0.3117	E'	0.9563
673.2	14.86	0.3117	E'	0.9563
670.9	14.91	0	A₁"	0.9563
646.1	15.48	0	E"	0.9563
646.1	15.48	0	E"	0.9563
642.5	15.56	4.495	E'	0.9563
642.5	15.56	4.494	E'	0.9563
627.7	15.93	0	A₂'	0.9563
627.7	15.93	2.228	E'	0.9563
627.7	15.93	2.228	E'	0.9563
611.7	16.35	0	A₂'	0.9563
598.6	16.71	2.781	E'	0.9563
598.6	16.71	2.781	E'	0.9563
569	17.57	0	A₁'	0.9563
556	17.99	0	E"	0.9563
556	17.99	0	E"	0.9563
554.7	18.03	0	A₁"	0.9563
544.2	18.38	5.152	A₂"	0.9563
543.1	18.41	0	E"	0.9563
543.1	18.41	0	E"	0.9563
513.9	19.46	7.463	E'	0.9563
513.9	19.46	7.462	E'	0.9563
503.2	19.87	0	A₂'	0.9563
469.8	21.29	0	E"	0.9563
469.8	21.29	0	E"	0.9563
456.6	21.9	0	A₁"	0.9563
445.9	22.43	0.0586	E'	0.9563
445.9	22.43	0.0586	E'	0.9563
430.6	23.23	0	E"	0.9563
430.6	23.23	0	E"	0.9563
425.9	23.48	10.39	A₂"	0.9563
418.4	23.9	1.557	A₂"	0.9563
406.7	24.59	0	E"	0.9563
406.7	24.59	0	E"	0.9563
404.9	24.7	1.092	E'	0.9563
404.9	24.7	1.091	E'	0.9563
404.8	24.7	0	A₁'	0.9563
387.9	25.78	0	A₂'	0.9563
381.5	26.21	0	E"	0.9563
381.5	26.21	0	E"	0.9563
361.7	27.65	2.149	E'	0.9563
361.7	27.65	2.149	E'	0.9563
306.1	32.67	0.4613	A₂"	0.9563
283	35.33	0	A₁'	0.9563
279.7	35.75	0	A₁"	0.9563
271.5	36.83	0	E"	0.9563
271.5	36.83	0	E"	0.9563
262.1	38.16	0.1002	E'	0.9563
262.1	38.16	0.1002	E'	0.9563
201.5	49.63	0	E"	0.9563
201.5	49.63	0	E"	0.9563
177	56.49	0	A₁"	0.9563
167.6	59.66	0.1339	E'	0.9563
167.6	59.66	0.1339	E'	0.9563
156.7	63.8	0	A₁'	0.9563
145	68.95	0	A₂'	0.9563
143.5	69.68	2.794	A₂"	0.9563
125.7	79.57	0	E"	0.9563
125.7	79.57	0	E"	0.9563
88.57	112.9	0	E"	0.9563
88.57	112.9	0	E"	0.9563
77.27	129.4	0	A₁"	0.9563
63.38	157.8	0	E"	0.9563
63.38	157.8	0	E"	0.9563
55.8	179.2	0.6281	A₂"	0.9563
52.04	192.2	0.0231	E'	0.9563
52.04	192.2	0.0231	E'	0.9563
37.28	268.2	0	E"	0.9563
37.28	268.2	0	E"	0.9563
23.19	431.2	0.1881	A₂"	0.9563
8.005	1249	0	A₁"	0.9563
3.05	3278	0	E"	0.9563
3.05	3278	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