NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3158	3.167	5.843	A	0.9597
3136	3.188	3.405	B	0.9597
3130	3.195	27.95	A	0.9597
3124	3.201	29.45	B	0.9597
3121	3.204	1.393	A	0.9597
3121	3.204	66.77	B	0.9597
3119	3.206	20.39	A	0.9597
3119	3.206	16.16	B	0.9597
3109	3.217	1.109	A	0.9597
3103	3.223	0.0889	B	0.9597
3102	3.223	1.448	A	0.9597
3100	3.226	0.5499	B	0.9597
3100	3.226	4.694	A	0.9597
3099	3.227	2.794	B	0.9597
3095	3.231	6.831	A	0.9597
3095	3.232	1.529	B	0.9597
3083	3.243	15.76	A	0.9597
3083	3.243	15.47	B	0.9597
3082	3.244	20.91	A	0.9597
3082	3.244	15.93	B	0.9597
3078	3.249	0.1954	A	0.9597
3078	3.249	15.7	B	0.9597
3071	3.256	0.1779	A	0.9597
3071	3.256	0.0206	B	0.9597
1612	6.204	1.657	A	0.9691
1611	6.209	15.18	B	0.9691
1606	6.228	22.57	A	0.9691
1598	6.26	16.86	A	0.9691
1596	6.267	265.5	B	0.9691
1588	6.295	9.328	A	0.9691
1584	6.312	342.4	B	0.9691
1580	6.329	237.2	B	0.9691
1578	6.338	1.396	A	0.9691
1576	6.347	3.076	B	0.9691
1572	6.363	1.55	A	0.9691
1569	6.374	342.3	B	0.9691
1552	6.443	34.57	A	0.9691
1537	6.507	5.246	B	0.9691
1531	6.532	3.628	A	0.9691
1529	6.539	36.69	B	0.9691
1513	6.611	12.56	A	0.9691
1502	6.66	3.818	A	0.9691
1501	6.663	213.7	B	0.9691
1494	6.694	547.5	B	0.9691
1486	6.731	1.234	A	0.9691
1483	6.741	3.398	B	0.9691
1473	6.791	222.6	B	0.9691
1468	6.813	23.85	A	0.9691
1466	6.819	780.3	B	0.9691
1464	6.831	2.322	A	0.9691
1449	6.902	69.65	A	0.9691
1444	6.925	1.917	B	0.9691
1426	7.014	0.5808	A	0.9691
1423	7.025	15.92	B	0.9691
1420	7.044	0.4379	B	0.9691
1412	7.083	9.731	A	0.9691
1395	7.168	163.3	B	0.9691
1386	7.213	9.807	A	0.9691
1375	7.271	106.2	A	0.9691
1370	7.299	53.24	A	0.9691
1369	7.306	0.7601	B	0.9691
1361	7.346	10.89	B	0.9691
1352	7.398	83	B	0.9691
1350	7.406	120.9	A	0.9691
1343	7.448	1.428	A	0.9691
1341	7.455	0.7115	B	0.9691
1335	7.492	33.74	A	0.9691
1331	7.513	12.07	B	0.9691
1327	7.536	4.688	A	0.9691
1321	7.573	5.408	B	0.9691
1318	7.585	9.5	A	0.9691
1317	7.592	82.72	A	0.9691
1317	7.594	609.7	B	0.9691
1310	7.633	0.16	B	0.9691
1286	7.775	22.41	A	0.9691
1278	7.824	32.94	A	0.9691
1271	7.869	0.2056	A	0.9691
1271	7.87	533	B	0.9691
1267	7.892	299.3	B	0.9691
1261	7.932	312.9	B	0.9691
1258	7.949	18.66	A	0.9691
1252	7.99	122.1	A	0.9691
1240	8.064	4.927	A	0.9691
1240	8.065	240	B	0.9691
1217	8.219	18.17	A	0.9691
1215	8.228	39.2	B	0.9691
1208	8.278	15.57	A	0.9691
1202	8.322	381.7	B	0.9691
1192	8.392	182.2	B	0.9691
1179	8.481	2.16	A	0.9691
1176	8.504	1.644	B	0.9691
1169	8.552	0.3697	A	0.9691
1166	8.574	3.432	B	0.9691
1146	8.723	0.0925	A	0.9691
1142	8.754	13.07	A	0.9691
1121	8.918	0.0766	B	0.9691
1116	8.959	5.383	A	0.9691
1115	8.968	221.6	B	0.9691
1109	9.021	9.792	B	0.9691
1108	9.028	0.2087	A	0.9691
1090	9.174	5.277	A	0.9691
1086	9.208	29.4	B	0.9691
1081	9.253	0.0188	B	0.9691
1072	9.327	0.2878	A	0.9794
1070	9.348	1.45	B	0.9794
1066	9.38	0.0636	A	0.9794
1043	9.585	6.619	A	0.9794
1033	9.679	1.645	B	0.9794
1002	9.98	1.762	A	0.9794
1001	9.992	3.228	B	0.9794
989.5	10.11	2.14	B	0.9794
973.8	10.27	0.0896	B	0.9794
973.7	10.27	0.0063	A	0.9794
966.7	10.34	0.0014	A	0.9794
965.9	10.35	0.2493	B	0.9794
960.4	10.41	0.0123	A	0.9794
958.6	10.43	0.1627	B	0.9794
931.1	10.74	0.3374	A	0.9794
929.8	10.76	0.0104	A	0.9794
927.5	10.78	1.186	B	0.9794
926.9	10.79	0.0006	A	0.9794
895.9	11.16	0.2781	B	0.9794
893.3	11.2	5.905	B	0.9794
890.8	11.23	0.0559	A	0.9794
886	11.29	28	A	0.9794
881.1	11.35	0.1763	B	0.9794
879.1	11.37	0.0018	A	0.9794
858.6	11.65	4.821	B	0.9794
857.3	11.66	62.48	B	0.9794
854.3	11.71	0.4319	A	0.9794
841.8	11.88	7.981	A	0.9794
838.9	11.92	16.36	B	0.9794
824.3	12.13	9.912	B	0.9794
820	12.19	0.003	A	0.9794
813.6	12.29	0.0618	A	0.9794
807	12.39	13.64	B	0.9794
800.9	12.49	1.142	B	0.9794
794.5	12.59	0.8591	A	0.9794
788.2	12.69	0.6845	A	0.9794
784.3	12.75	118.6	B	0.9794
759.4	13.17	36.46	A	0.9794
757.4	13.2	28.16	B	0.9794
757	13.21	66.73	B	0.9794
756.5	13.22	0.0899	A	0.9794
746	13.4	10.38	B	0.9794
745.5	13.41	0.3385	A	0.9794
744.9	13.42	32.08	B	0.9794
730.7	13.69	0.061	A	0.9794
727.9	13.74	3.542	B	0.9794
726.8	13.76	21.39	B	0.9794
718.3	13.92	0.0002	A	0.9794
713.1	14.02	59.62	B	0.9794
711.7	14.05	6.448	B	0.9794
710.1	14.08	0.0043	A	0.9794
688.3	14.53	2.605	A	0.9794
685.5	14.59	0.8715	A	0.9794
684.3	14.61	1.915	B	0.9794
681.2	14.68	0.0243	A	0.9794
674.1	14.83	0.245	A	0.9794
662.5	15.09	0.1188	B	0.9794
650.3	15.38	7.929	A	0.9794
637.1	15.7	0.8573	B	0.9794
635.4	15.74	0.1172	A	0.9794
633.7	15.78	14.07	B	0.9794
625.6	15.98	0.973	A	0.9794
614	16.29	0.4896	A	0.9794
613.2	16.31	0.8729	B	0.9794
610.5	16.38	1.398	B	0.9794
597.2	16.75	2.028	B	0.9794
591.6	16.9	0.2482	A	0.9794
582.2	17.18	0.1327	A	0.9794
581	17.21	36.99	B	0.9794
575.7	17.37	2.534	B	0.9794
565.9	17.67	2.072	A	0.9794
550.5	18.17	9.355	B	0.9794
546.2	18.31	0.1378	A	0.9794
535.1	18.69	2.453	B	0.9794
533	18.76	1.049	A	0.9794
530	18.87	0.0021	A	0.9794
527.4	18.96	1.894	B	0.9794
518.9	19.27	0.0561	B	0.9794
504.5	19.82	1.513	A	0.9794
489.8	20.42	0.6528	A	0.9794
484.8	20.63	0.3449	B	0.9794
482.7	20.72	0.0801	A	0.9794
472.1	21.18	0.8557	B	0.9794
466.4	21.44	0.2483	B	0.9794
464.5	21.53	0.0516	B	0.9794
454.2	22.02	0.0598	A	0.9794
441.9	22.63	1.552	B	0.9794
434.1	23.04	0.3945	A	0.9794
433.1	23.09	3.171	B	0.9794
424.2	23.57	0.3151	A	0.9794
403.5	24.78	0.0706	A	0.9794
370.1	27.02	0.0296	A	0.9794
369.6	27.05	0.2764	B	0.9794
361.6	27.66	17.15	B	0.9794
338.7	29.52	0.0041	A	0.9794
331.1	30.2	9.739	B	0.9794
328.1	30.48	35.26	B	0.9794
325	30.77	0.9303	A	0.9794
314.2	31.83	0.7722	A	0.9794
306.6	32.62	0.7672	B	0.9794
302	33.11	1.523	B	0.9794
298.7	33.48	0.0097	A	0.9794
271.4	36.85	0.0744	A	0.9794
263.9	37.9	18.13	B	0.9794
257.1	38.89	0.2912	B	0.9794
243.8	41.03	1.368	A	0.9794
218.5	45.76	0.0525	A	0.9794
209.8	47.68	0.3485	A	0.9794
190.6	52.45	0.2751	B	0.9794
170.4	58.67	0.0275	A	0.9794
167.9	59.56	2.689	B	0.9794
145.4	68.79	3.31	B	0.9794
126.2	79.25	0.313	B	0.9794
126.2	79.26	0.0348	A	0.9794
113.1	88.39	0.0005	A	0.9794
111.1	90.03	1.032	B	0.9794
98.71	101.3	0.0115	A	0.9794
82.39	121.4	0.4703	A	0.9794
73.07	136.8	0.5527	B	0.9794
60.36	165.7	0.0839	A	0.9794
43.36	230.6	0.5611	B	0.9794
36.7	272.5	0.4583	B	0.9794
19.87	503.4	0.0162	A	0.9794
14.1	709	0.02	B	0.9794
9.296	1076	0.0073	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