NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3139	3.186	1.073	A₁	0.9597
3139	3.186	2.623	B₂	0.9597
3135	3.19	3.242	A₁	0.9597
3135	3.19	6.492	B₂	0.9597
3130	3.195	2.263	A₁	0.9597
3118	3.207	0.0798	B₂	0.9597
3118	3.207	0.4079	A₁	0.9597
3115	3.211	0.2488	B₂	0.9597
3114	3.211	0.6163	A₁	0.9597
3110	3.215	0.3272	B₂	0.9597
3098	3.228	0.0001	A₁	0.9597
3098	3.228	1.261	B₂	0.9597
3094	3.232	1.037	A₁	0.9597
3092	3.234	0.2521	A₁	0.9597
3091	3.235	1.514	B₂	0.9597
3085	3.242	0.3282	B₂	0.9597
3084	3.242	0.1098	A₁	0.9597
3081	3.245	0.0057	B₂	0.9597
1598	6.258	51.5	B₂	0.9691
1596	6.266	13.22	A₁	0.9691
1592	6.283	20.6	A₁	0.9691
1591	6.286	1.496	B₂	0.9691
1589	6.293	172.3	A₁	0.9691
1579	6.335	513.7	A₁	0.9691
1574	6.351	471.2	B₂	0.9691
1566	6.386	46.83	B₂	0.9691
1564	6.396	255.4	A₁	0.9691
1542	6.485	1.878	B₂	0.9691
1538	6.502	54.71	B₂	0.9691
1534	6.519	6.741	A₁	0.9691
1517	6.594	4.071	A₁	0.9691
1510	6.623	13.7	B₂	0.9691
1502	6.658	1.319	B₂	0.9691
1495	6.69	0.509	A₁	0.9691
1483	6.742	52.73	B₂	0.9691
1475	6.779	116.4	B₂	0.9691
1474	6.782	5.1	A₁	0.9691
1466	6.819	5.44	A₁	0.9691
1443	6.929	1.116	B₂	0.9691
1440	6.947	0.3603	A₁	0.9691
1435	6.967	3.862	B₂	0.9691
1426	7.012	0.0163	B₂	0.9691
1423	7.03	0.0132	A₁	0.9691
1410	7.093	13.2	B₂	0.9691
1408	7.1	21.58	A₁	0.9691
1391	7.191	5.851	A₁	0.9691
1379	7.249	209.2	A₁	0.9691
1377	7.26	0.7474	B₂	0.9691
1375	7.27	64.46	A₁	0.9691
1365	7.324	30.38	B₂	0.9691
1355	7.38	31.82	A₁	0.9691
1349	7.411	59.01	B₂	0.9691
1345	7.436	9.126	A₁	0.9691
1340	7.463	96.62	A₁	0.9691
1338	7.473	217.2	B₂	0.9691
1324	7.55	480.1	A₁	0.9691
1322	7.563	17.71	B₂	0.9691
1313	7.615	286.7	A₁	0.9691
1311	7.627	307.4	B₂	0.9691
1293	7.735	170.9	A₁	0.9691
1290	7.753	12.33	A₁	0.9691
1277	7.832	213	B₂	0.9691
1264	7.911	22.52	A₁	0.9691
1238	8.079	114.1	A₁	0.9691
1236	8.091	8.426	B₂	0.9691
1231	8.123	11.18	A₁	0.9691
1223	8.178	67.19	B₂	0.9691
1220	8.2	238.5	B₂	0.9691
1218	8.213	23.12	A₁	0.9691
1212	8.249	11.87	A₁	0.9691
1181	8.464	103.1	B₂	0.9691
1171	8.541	41.77	B₂	0.9691
1168	8.558	17.83	A₁	0.9691
1161	8.612	61.14	B₂	0.9691
1158	8.637	49.89	A₁	0.9691
1152	8.678	92.24	B₂	0.9691
1135	8.811	0.4309	A₁	0.9691
1108	9.024	9.802	A₁	0.9691
1106	9.044	69.31	B₂	0.9691
1096	9.121	0.7266	A₁	0.9691
1087	9.198	184.2	B₂	0.9691
1086	9.206	14.47	A₁	0.9794
1077	9.287	4.122	B₂	0.9794
1066	9.381	38.76	B₂	0.9794
1033	9.679	15.2	A₁	0.9794
996.2	10.04	0.0521	B₂	0.9794
992.3	10.08	0	A₂	0.9794
991.9	10.08	0	B₁	0.9794
987.4	10.13	0	A₂	0.9794
985	10.15	1.29	B₁	0.9794
980.6	10.2	0	A₂	0.9794
974	10.27	0.7797	B₁	0.9794
962.2	10.39	0	A₂	0.9794
957.9	10.44	0.0076	B₂	0.9794
955.7	10.46	32.63	A₁	0.9794
924.8	10.81	0.4624	B₁	0.9794
923.3	10.83	0	A₂	0.9794
908.7	11	0.212	A₁	0.9794
904.5	11.06	0.0818	B₁	0.9794
892.7	11.2	0	A₂	0.9794
865.9	11.55	2.193	A₁	0.9794
865.4	11.56	69.31	B₁	0.9794
841.4	11.88	45.52	B₂	0.9794
829.4	12.06	2.679	A₁	0.9794
824.5	12.13	0	A₂	0.9794
820.2	12.19	5.803	B₂	0.9794
816.6	12.25	0	A₂	0.9794
810.7	12.33	11.64	B₂	0.9794
804.9	12.42	0.1156	B₁	0.9794
797.3	12.54	0.0016	B₁	0.9794
794.1	12.59	0	A₂	0.9794
785.7	12.73	142.9	B₁	0.9794
768.4	13.01	0.1618	B₂	0.9794
763	13.11	2.878	A₁	0.9794
741.4	13.49	0	A₂	0.9794
730.3	13.69	8.968	B₁	0.9794
721.6	13.86	0.1931	B₁	0.9794
716.1	13.96	17.75	B₂	0.9794
712.7	14.03	0	A₂	0.9794
704.5	14.19	5.736	A₁	0.9794
694.9	14.39	0	A₂	0.9794
689.6	14.5	7.146	B₁	0.9794
673.9	14.84	0	A₂	0.9794
666.8	15	41.27	B₂	0.9794
647.1	15.45	0	A₂	0.9794
646.6	15.47	0.949	A₁	0.9794
640.6	15.61	9.226	B₂	0.9794
628.9	15.9	0	A₂	0.9794
627.7	15.93	2.65	B₁	0.9794
615.9	16.24	1.628	B₁	0.9794
611.1	16.36	1.116	B₂	0.9794
593.5	16.85	0.0605	A₁	0.9794
586.8	17.04	46.17	B₂	0.9794
585.8	17.07	4.001	A₁	0.9794
580	17.24	0	A₂	0.9794
578.9	17.27	7.477	B₁	0.9794
570.4	17.53	13.45	B₂	0.9794
553.7	18.06	0	A₂	0.9794
541.5	18.47	0.1715	B₁	0.9794
541.1	18.48	1.804	A₁	0.9794
536.4	18.64	0	A₂	0.9794
523.2	19.11	0.6305	B₂	0.9794
514.9	19.42	0.574	B₁	0.9794
514.4	19.44	0	A₂	0.9794
506.7	19.73	1.678	B₂	0.9794
489.9	20.41	0.2502	A₁	0.9794
480.4	20.81	2.855	B₂	0.9794
474.8	21.06	0.3587	B₁	0.9794
454.7	21.99	0	A₂	0.9794
441.8	22.63	3.119	B₁	0.9794
439.4	22.76	2.425	A₁	0.9794
433.4	23.07	0	A₂	0.9794
406.4	24.6	3.391	A₁	0.9794
389.9	25.65	0.6001	B₂	0.9794
387.4	25.82	0.2153	B₁	0.9794
369.6	27.05	0	A₂	0.9794
352.5	28.37	0	A₂	0.9794
345.8	28.92	0.3483	A₁	0.9794
335.1	29.84	0.4248	A₁	0.9794
327.1	30.58	0.2893	B₁	0.9794
322.4	31.01	8.059	B₂	0.9794
295.6	33.83	0	A₂	0.9794
274.8	36.39	4.446	B₁	0.9794
272.2	36.74	1.27	A₁	0.9794
265.1	37.72	0.4676	A₁	0.9794
250.3	39.96	16.13	B₂	0.9794
248.1	40.31	1.062	B₁	0.9794
243.8	41.03	7.558	B₂	0.9794
233.7	42.79	0	A₂	0.9794
186.8	53.53	0	A₂	0.9794
174.7	57.25	0.0275	B₁	0.9794
137.6	72.7	0	A₂	0.9794
126.8	78.88	0.154	B₁	0.9794
107.4	93.08	0	A₂	0.9794
107.1	93.36	0.2471	B₁	0.9794
96.88	103.2	2.622	B₁	0.9794
72.2	138.5	5.378	B₁	0.9794
34.28	291.7	0	A₂	0.9794
16.17	618.2	0.0251	B₁	0.9794
1.529	6542	0	A₂	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