NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3158	3.167	7.571	A	0.9597
3157	3.167	10.6	B	0.9597
3149	3.176	4.107	A	0.9597
3140	3.184	4.575	A	0.9597
3140	3.184	33.56	B	0.9597
3131	3.194	0.0412	B	0.9597
3118	3.207	1.044	A	0.9597
3118	3.207	0.7424	B	0.9597
3114	3.212	2.884	A	0.9597
3113	3.213	3.689	B	0.9597
3110	3.215	6.492	A	0.9597
3109	3.217	15.79	B	0.9597
3106	3.219	11.22	A	0.9597
3105	3.22	3.606	B	0.9597
3100	3.226	0.361	A	0.9597
3100	3.226	1.767	B	0.9597
3098	3.228	0.011	A	0.9597
3098	3.228	1.17	B	0.9597
3097	3.229	0.1138	A	0.9597
3089	3.238	0.5843	B	0.9597
3088	3.238	0.5992	A	0.9597
3087	3.24	0.1193	B	0.9597
3086	3.24	0.0093	A	0.9597
3086	3.24	0.5909	B	0.9597
1598	6.256	31.32	B	0.9691
1595	6.271	91.04	A	0.9691
1593	6.277	20.17	B	0.9691
1581	6.326	576.1	B	0.9691
1575	6.348	119.3	A	0.9691
1552	6.444	155.4	A	0.9691
1548	6.462	141.9	B	0.9691
1546	6.469	71.49	A	0.9691
1543	6.481	171.4	B	0.9691
1538	6.501	46.97	A	0.9691
1529	6.54	920.9	B	0.9691
1511	6.617	47.68	A	0.9691
1502	6.658	63.93	A	0.9691
1501	6.662	140.5	B	0.9691
1498	6.674	3.789	B	0.9691
1493	6.697	4.125	A	0.9691
1466	6.82	9.266	A	0.9691
1450	6.899	2.15	B	0.9691
1446	6.913	182.7	B	0.9691
1445	6.921	122.6	A	0.9691
1438	6.954	118.9	B	0.9691
1435	6.969	18.43	A	0.9691
1434	6.974	26.82	A	0.9691
1427	7.008	345	B	0.9691
1413	7.08	201.2	A	0.9691
1405	7.116	23.19	A	0.9691
1400	7.141	16.01	B	0.9691
1380	7.247	85.88	B	0.9691
1353	7.389	3.633	B	0.9691
1352	7.399	0.2102	A	0.9691
1347	7.421	2.289	A	0.9691
1335	7.492	1526	B	0.9691
1331	7.511	154.8	A	0.9691
1330	7.518	499.9	B	0.9691
1323	7.561	326.6	A	0.9691
1322	7.567	0.2953	B	0.9691
1318	7.587	22.63	A	0.9691
1315	7.603	101	B	0.9691
1303	7.674	0.1483	A	0.9691
1289	7.759	0.9056	B	0.9691
1270	7.877	17.06	A	0.9691
1266	7.896	4.123	A	0.9691
1263	7.915	409.5	B	0.9691
1250	7.997	8.53	A	0.9691
1239	8.072	341.2	B	0.9691
1226	8.157	10.59	A	0.9691
1225	8.163	443.4	B	0.9691
1210	8.262	246	A	0.9691
1201	8.329	0.4578	B	0.9691
1187	8.423	2.203	B	0.9691
1182	8.459	7.01	A	0.9691
1182	8.461	114.4	B	0.9691
1177	8.498	131.8	A	0.9691
1177	8.498	1.062	A	0.9691
1160	8.623	221	A	0.9691
1138	8.788	0.1994	B	0.9691
1136	8.803	8.482	A	0.9691
1125	8.891	0.105	B	0.9691
1110	9.012	0.4473	B	0.9691
1109	9.017	16.11	A	0.9691
1085	9.217	62.64	B	0.9794
1065	9.386	2.139	A	0.9794
1065	9.388	86.29	B	0.9794
1060	9.436	10.81	B	0.9794
1059	9.441	0.4976	A	0.9794
1048	9.539	15.4	B	0.9794
1047	9.548	0.5235	A	0.9794
1032	9.69	208.6	A	0.9794
996.8	10.03	0.413	B	0.9794
996.8	10.03	0.0514	A	0.9794
992.6	10.07	0.0009	A	0.9794
990.9	10.09	4.967	B	0.9794
990.7	10.09	0	A	0.9794
990.7	10.09	17.57	B	0.9794
988.2	10.12	0.4247	A	0.9794
987.9	10.12	117.1	B	0.9794
978.3	10.22	99.08	A	0.9794
954.7	10.47	2.296	B	0.9794
954.2	10.48	0.0002	A	0.9794
944.8	10.58	0.1355	B	0.9794
942.1	10.61	0.0397	A	0.9794
941.5	10.62	0.2094	B	0.9794
921.8	10.85	134	B	0.9794
865.4	11.56	0.2127	A	0.9794
865.2	11.56	16.32	B	0.9794
862.7	11.59	59.74	A	0.9794
855.5	11.69	0.9561	B	0.9794
853.2	11.72	0.1791	A	0.9794
851.4	11.75	0.3574	A	0.9794
847.1	11.8	0.7315	B	0.9794
843.7	11.85	0.0244	A	0.9794
840.6	11.9	19.64	B	0.9794
825.1	12.12	0.0311	A	0.9794
794.7	12.58	2.34	B	0.9794
776.6	12.88	0.7959	B	0.9794
776.5	12.88	0.3189	A	0.9794
771	12.97	62.04	A	0.9794
761	13.14	0.0783	A	0.9794
756.7	13.22	51.68	B	0.9794
750.3	13.33	192.3	B	0.9794
749.4	13.34	0.78	A	0.9794
746.2	13.4	0.921	B	0.9794
742	13.48	209.7	B	0.9794
736.6	13.58	0.0195	A	0.9794
717.9	13.93	3.151	A	0.9794
716.6	13.96	5.825	A	0.9794
714.8	13.99	0.9491	B	0.9794
705.2	14.18	69.73	B	0.9794
695.5	14.38	0.1679	A	0.9794
689.3	14.51	279.5	B	0.9794
679.6	14.72	0.6972	B	0.9794
678.8	14.73	56.18	A	0.9794
664.2	15.06	9.913	B	0.9794
662.2	15.1	0.1373	A	0.9794
651.1	15.36	53.19	A	0.9794
638.7	15.66	1.682	B	0.9794
622.5	16.06	14.82	A	0.9794
608.5	16.43	96.67	B	0.9794
607.3	16.47	50.63	A	0.9794
598.4	16.71	70.46	B	0.9794
590.1	16.95	4.274	A	0.9794
569	17.58	153.1	B	0.9794
538.2	18.58	36.91	A	0.9794
529.3	18.89	0.599	A	0.9794
514.6	19.43	2.765	B	0.9794
511.7	19.54	4.816	B	0.9794
511.3	19.56	0.0439	A	0.9794
508.9	19.65	0.7667	B	0.9794
499.1	20.03	0.0296	A	0.9794
480.7	20.8	32.72	B	0.9794
476.6	20.98	1.997	B	0.9794
460.2	21.73	0.0723	A	0.9794
453	22.08	1.212	A	0.9794
433.9	23.05	6.468	A	0.9794
431.2	23.19	0.9267	B	0.9794
416	24.04	0.0538	A	0.9794
410.5	24.36	4.991	B	0.9794
400.4	24.98	81.2	B	0.9794
397	25.19	32.61	A	0.9794
393.8	25.39	3.237	B	0.9794
390.5	25.61	23.8	A	0.9794
361	27.7	0.1672	A	0.9794
356.3	28.07	52.49	B	0.9794
335.7	29.79	17.62	B	0.9794
327.1	30.57	5.394	B	0.9794
294.5	33.96	3.52	A	0.9794
254.4	39.31	0.0114	A	0.9794
252.3	39.64	4.102	B	0.9794
249.7	40.05	7.772	B	0.9794
234.4	42.67	0.6782	A	0.9794
223.3	44.78	2.636	B	0.9794
192.1	52.05	0.4763	A	0.9794
152.8	65.46	9.553	A	0.9794
150.2	66.6	1.512	A	0.9794
140	71.42	2.049	B	0.9794
130	76.9	9.864	B	0.9794
109.9	91.01	0.2978	B	0.9794
97.45	102.6	46.5	B	0.9794
92.36	108.3	0.02	A	0.9794
65.36	153	0.0061	A	0.9794
61.94	161.5	0.4122	B	0.9794
55	181.8	0.119	A	0.9794
53.05	188.5	2.365	B	0.9794
45.17	221.4	0.0001	A	0.9794
23.76	420.8	0.3893	B	0.9794
19.76	506.1	0.001	A	0.9794
5.073	1971	0.0012	A	0.9794
4.996	2001	0.1138	B	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