NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3136	3.189	0.1	A	0.9597
3134	3.19	25.76	A	0.9597
3115	3.21	40.5	A	0.9597
3113	3.212	27.86	A	0.9597
3113	3.213	37.19	A	0.9597
3111	3.214	32.92	A	0.9597
3110	3.216	45.03	A	0.9597
3110	3.216	25.42	A	0.9597
3107	3.218	1.993	A	0.9597
3098	3.227	8.239	A	0.9597
3098	3.228	12.54	A	0.9597
3095	3.231	3.511	A	0.9597
3094	3.232	3.301	A	0.9597
3093	3.234	4.767	A	0.9597
3092	3.234	11.25	A	0.9597
3090	3.237	0.3285	A	0.9597
3089	3.237	0.0079	A	0.9597
3084	3.243	10.74	A	0.9597
3084	3.243	0.4005	A	0.9597
3083	3.243	7.169	A	0.9597
3073	3.254	31.61	A	0.9597
3073	3.254	63.17	A	0.9597
3064	3.264	31.99	A	0.9597
3063	3.265	17.03	A	0.9597
3063	3.265	23.91	A	0.9597
3062	3.265	7.699	A	0.9597
3059	3.269	0.8474	A	0.9597
3059	3.27	1.08	A	0.9597
1615	6.191	0.5551	A	0.9691
1615	6.192	0.7671	A	0.9691
1613	6.201	0.0458	A	0.9691
1605	6.231	2.639	A	0.9691
1604	6.234	1.019	A	0.9691
1604	6.236	12.78	A	0.9691
1602	6.242	0.8958	A	0.9691
1600	6.25	16.44	A	0.9691
1598	6.256	5.174	A	0.9691
1598	6.257	4.464	A	0.9691
1591	6.286	7.081	A	0.9691
1589	6.293	0.1038	A	0.9691
1585	6.308	0.5765	A	0.9691
1584	6.314	5.004	A	0.9691
1577	6.339	0.3319	A	0.9691
1571	6.366	2.968	A	0.9691
1557	6.423	3.413	A	0.9691
1548	6.46	1.127	A	0.9691
1544	6.479	12.71	A	0.9691
1519	6.585	1.183	A	0.9691
1503	6.651	2.082	A	0.9691
1500	6.667	4.686	A	0.9691
1495	6.69	18.11	A	0.9691
1492	6.701	17.66	A	0.9691
1484	6.738	12.12	A	0.9691
1483	6.745	6.249	A	0.9691
1477	6.771	0.3745	A	0.9691
1473	6.788	0.8014	A	0.9691
1460	6.849	0.4818	A	0.9691
1457	6.864	1.288	A	0.9691
1449	6.901	73.44	A	0.9691
1435	6.969	6.28	A	0.9691
1429	6.997	22.68	A	0.9691
1421	7.038	87.31	A	0.9691
1410	7.091	2.164	A	0.9691
1400	7.142	30.67	A	0.9691
1394	7.172	4.672	A	0.9691
1386	7.213	7.215	A	0.9691
1370	7.3	16.59	A	0.9691
1357	7.371	0.524	A	0.9691
1354	7.386	6.12	A	0.9691
1352	7.397	4.648	A	0.9691
1348	7.42	1.331	A	0.9691
1346	7.432	1.265	A	0.9691
1342	7.453	2.125	A	0.9691
1341	7.46	1.898	A	0.9691
1338	7.474	1.676	A	0.9691
1332	7.505	1.533	A	0.9691
1332	7.509	0.2103	A	0.9691
1325	7.547	1.048	A	0.9691
1321	7.568	0.1765	A	0.9691
1315	7.603	2.934	A	0.9691
1313	7.616	0.1463	A	0.9691
1303	7.673	0.7968	A	0.9691
1302	7.682	0.2996	A	0.9691
1300	7.691	0.3516	A	0.9691
1287	7.771	4.121	A	0.9691
1279	7.82	3.725	A	0.9691
1273	7.854	1.169	A	0.9691
1266	7.897	1.126	A	0.9691
1265	7.908	10.33	A	0.9691
1261	7.933	2.471	A	0.9691
1259	7.943	0.2884	A	0.9691
1252	7.986	8.473	A	0.9691
1248	8.01	0.5182	A	0.9691
1242	8.055	1.18	A	0.9691
1238	8.076	3.857	A	0.9691
1231	8.121	0.1551	A	0.9691
1224	8.17	8.322	A	0.9691
1217	8.218	0.3373	A	0.9691
1209	8.272	2.469	A	0.9691
1202	8.316	0.2461	A	0.9691
1194	8.376	0.238	A	0.9691
1175	8.508	3.856	A	0.9691
1171	8.542	1.038	A	0.9691
1167	8.567	0.3322	A	0.9691
1163	8.601	0.2559	A	0.9691
1157	8.644	0.8051	A	0.9691
1147	8.717	0.9945	A	0.9691
1139	8.78	0.3522	A	0.9691
1122	8.912	3.297	A	0.9691
1118	8.943	2.352	A	0.9691
1113	8.983	1.127	A	0.9691
1112	8.993	4.391	A	0.9691
1105	9.049	0.913	A	0.9691
1102	9.071	0.946	A	0.9691
1084	9.224	0.2544	A	0.9691
1084	9.225	0.1047	A	0.9794
1080	9.259	1.807	A	0.9794
1071	9.338	2.555	A	0.9794
1069	9.355	5.047	A	0.9794
1058	9.451	2.224	A	0.9794
1051	9.516	1.77	A	0.9794
1028	9.729	0.8334	A	0.9794
1007	9.93	0.3801	A	0.9794
1006	9.945	0.2175	A	0.9794
998.6	10.01	0.3606	A	0.9794
991.4	10.09	2.097	A	0.9794
957.7	10.44	0.0093	A	0.9794
957.6	10.44	0.0142	A	0.9794
944.4	10.59	0.2049	A	0.9794
944.1	10.59	0.3434	A	0.9794
941	10.63	0.0201	A	0.9794
940	10.64	0.4354	A	0.9794
935.5	10.69	0.0632	A	0.9794
920.3	10.87	0.0289	A	0.9794
919.7	10.87	0.5546	A	0.9794
908.4	11.01	0.1557	A	0.9794
900.3	11.11	0.4339	A	0.9794
897.7	11.14	0.3185	A	0.9794
884.9	11.3	4.481	A	0.9794
877.3	11.4	0.1398	A	0.9794
867.7	11.52	0.9559	A	0.9794
867.1	11.53	0.0888	A	0.9794
864.1	11.57	1.244	A	0.9794
862	11.6	0.1827	A	0.9794
850.3	11.76	0.0716	A	0.9794
845.8	11.82	0.149	A	0.9794
845.3	11.83	0.0262	A	0.9794
844	11.85	0.2459	A	0.9794
838.1	11.93	0.2851	A	0.9794
833	12.01	0.4703	A	0.9794
818.1	12.22	43.18	A	0.9794
809.5	12.35	3.986	A	0.9794
806.7	12.4	1.449	A	0.9794
803.7	12.44	0.2721	A	0.9794
801.7	12.47	0.5993	A	0.9794
799.6	12.51	0.0576	A	0.9794
793.6	12.6	0.7306	A	0.9794
788.5	12.68	73.76	A	0.9794
785.4	12.73	24.28	A	0.9794
783.6	12.76	9.512	A	0.9794
763.7	13.09	18.6	A	0.9794
757.5	13.2	41.59	A	0.9794
755.5	13.24	8.728	A	0.9794
754	13.26	10.93	A	0.9794
751.9	13.3	0.6627	A	0.9794
749.7	13.34	69.85	A	0.9794
745.9	13.41	16.6	A	0.9794
740.1	13.51	4.22	A	0.9794
736.3	13.58	0.6663	A	0.9794
735.7	13.59	0.8565	A	0.9794
733.1	13.64	1.809	A	0.9794
722.1	13.85	0.6802	A	0.9794
715.5	13.98	2.328	A	0.9794
712.6	14.03	0.2755	A	0.9794
706.4	14.16	3.393	A	0.9794
699	14.31	0.4746	A	0.9794
691.3	14.47	0.5516	A	0.9794
690.1	14.49	0.1289	A	0.9794
681.9	14.67	0.044	A	0.9794
675.6	14.8	5.228	A	0.9794
664.6	15.05	1.403	A	0.9794
646.6	15.46	0.6966	A	0.9794
646.1	15.48	0.3061	A	0.9794
639.4	15.64	0.3644	A	0.9794
629.5	15.88	1.742	A	0.9794
626.5	15.96	9.441	A	0.9794
624.7	16.01	7.211	A	0.9794
620.4	16.12	1.971	A	0.9794
615.9	16.24	0.5176	A	0.9794
613.1	16.31	1.154	A	0.9794
612.7	16.32	0.3345	A	0.9794
611.1	16.36	0.7731	A	0.9794
601.3	16.63	1.264	A	0.9794
584	17.12	0.2592	A	0.9794
575.2	17.39	0.7967	A	0.9794
566.6	17.65	3.76	A	0.9794
562.5	17.78	1.414	A	0.9794
554.7	18.03	1.045	A	0.9794
551.3	18.14	5.865	A	0.9794
534.9	18.69	0.1366	A	0.9794
528.8	18.91	0.102	A	0.9794
520.2	19.22	3.629	A	0.9794
517.7	19.32	0.3598	A	0.9794
504.2	19.83	11.96	A	0.9794
500.5	19.98	1.561	A	0.9794
495.3	20.19	10.14	A	0.9794
490.5	20.39	0.3017	A	0.9794
481.4	20.77	0.0317	A	0.9794
475.1	21.05	0.1089	A	0.9794
474.3	21.08	0.193	A	0.9794
464	21.55	0.5855	A	0.9794
463.8	21.56	1.43	A	0.9794
457.4	21.86	0.1972	A	0.9794
443.8	22.53	1.359	A	0.9794
440.1	22.72	0.0173	A	0.9794
433.8	23.05	0.2376	A	0.9794
422.3	23.68	0.053	A	0.9794
417.7	23.94	0.0615	A	0.9794
413.4	24.19	1.202	A	0.9794
404.9	24.7	0.9582	A	0.9794
400.9	24.94	0.5397	A	0.9794
377.5	26.49	0.9651	A	0.9794
346.7	28.84	0.0809	A	0.9794
336.8	29.69	0.0679	A	0.9794
331.4	30.18	0.4964	A	0.9794
320.2	31.23	0.0762	A	0.9794
316.6	31.59	0.0225	A	0.9794
312.2	32.03	0.0567	A	0.9794
308.6	32.41	0.0294	A	0.9794
307	32.57	0.0069	A	0.9794
295.5	33.84	0.0278	A	0.9794
294.4	33.97	0.358	A	0.9794
288.7	34.64	0.1093	A	0.9794
286.2	34.94	0.409	A	0.9794
252	39.67	0.0362	A	0.9794
249.4	40.09	0.1725	A	0.9794
221.9	45.06	0.0342	A	0.9794
205.7	48.62	0.3439	A	0.9794
187.9	53.22	0.3315	A	0.9794
156.7	63.81	0.1027	A	0.9794
147.2	67.91	0.0548	A	0.9794
145.8	68.6	0.0388	A	0.9794
126.3	79.2	0.4994	A	0.9794
125	80.02	1.766	A	0.9794
117.9	84.8	0.1284	A	0.9794
115.6	86.49	0.0207	A	0.9794
107	93.46	0.3287	A	0.9794
105.5	94.82	1.401	A	0.9794
76.78	130.2	0.1332	A	0.9794
70.34	142.2	0.038	A	0.9794
65.53	152.6	0.0901	A	0.9794
46.62	214.5	0.0231	A	0.9794
31.79	314.5	0.0979	A	0.9794
27.36	365.6	0.005	A	0.9794
22.72	440	0.0118	A	0.9794
13.04	766.8	0.0003	A	0.9794
8.599	1163	0.0011	A	0.9794
5.694	1756	0.0059	A	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