NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.19	31.2	A	0.9597
3125	3.2	27.45	A	0.9597
3122	3.203	34.88	A	0.9597
3115	3.21	0.7851	A	0.9597
3103	3.222	91.68	A	0.9597
3098	3.228	127.3	A	0.9597
3098	3.228	76.92	A	0.9597
3092	3.234	45.68	A	0.9597
3091	3.235	7.516	A	0.9597
3090	3.236	1.78	A	0.9597
3088	3.238	6.335	A	0.9597
3083	3.243	30.28	A	0.9597
3083	3.243	16.02	A	0.9597
3081	3.246	1.634	A	0.9597
3079	3.248	9.435	A	0.9597
3078	3.249	0.3178	A	0.9597
3077	3.25	4.286	A	0.9597
3065	3.263	0.6714	A	0.9597
3064	3.264	85.67	A	0.9597
3061	3.267	65.06	A	0.9597
3058	3.27	74.3	A	0.9597
3056	3.272	60.99	A	0.9597
3047	3.281	1.153	A	0.9597
3046	3.283	8.387	A	0.9597
3043	3.286	49.02	A	0.9597
3042	3.288	21.24	A	0.9597
3040	3.29	158.2	A	0.9597
3039	3.29	22.29	A	0.9597
1612	6.203	4.914	A	0.9691
1606	6.225	14.22	A	0.9691
1606	6.228	37.75	A	0.9691
1605	6.232	254.7	A	0.9691
1594	6.274	104.7	A	0.9691
1589	6.295	222.2	A	0.9691
1578	6.339	1016	A	0.9691
1576	6.346	166.6	A	0.9691
1572	6.36	98.36	A	0.9691
1568	6.378	89.22	A	0.9691
1566	6.384	19.8	A	0.9691
1565	6.391	266.7	A	0.9691
1561	6.406	214.8	A	0.9691
1550	6.453	71.23	A	0.9691
1532	6.528	6.746	A	0.9691
1529	6.541	311.2	A	0.9691
1525	6.559	140.8	A	0.9691
1510	6.624	129.2	A	0.9691
1506	6.64	150.1	A	0.9691
1500	6.666	62.29	A	0.9691
1496	6.685	0.6323	A	0.9691
1488	6.723	5.534	A	0.9691
1483	6.743	37.93	A	0.9691
1475	6.78	18	A	0.9691
1464	6.83	87.21	A	0.9691
1462	6.841	71.4	A	0.9691
1459	6.854	146.8	A	0.9691
1451	6.891	20.48	A	0.9691
1450	6.897	2.398	A	0.9691
1444	6.925	229.5	A	0.9691
1435	6.968	6.335	A	0.9691
1432	6.982	253	A	0.9691
1424	7.024	1863	A	0.9691
1415	7.067	124.7	A	0.9691
1407	7.107	29.44	A	0.9691
1397	7.157	293.1	A	0.9691
1397	7.16	36.85	A	0.9691
1376	7.266	2.821	A	0.9691
1367	7.316	60.25	A	0.9691
1364	7.331	78.08	A	0.9691
1361	7.347	8.245	A	0.9691
1352	7.397	408.8	A	0.9691
1344	7.439	5.198	A	0.9691
1343	7.446	8.418	A	0.9691
1332	7.507	29.15	A	0.9691
1329	7.525	217.4	A	0.9691
1326	7.539	88.65	A	0.9691
1324	7.554	62.75	A	0.9691
1320	7.578	170.9	A	0.9691
1313	7.618	1136	A	0.9691
1311	7.628	22.53	A	0.9691
1306	7.657	214.8	A	0.9691
1303	7.673	66.9	A	0.9691
1300	7.693	707.1	A	0.9691
1293	7.732	131.1	A	0.9691
1292	7.74	477.9	A	0.9691
1283	7.796	12.19	A	0.9691
1273	7.853	335.5	A	0.9691
1266	7.901	1.638	A	0.9691
1259	7.944	1078	A	0.9691
1255	7.969	5.604	A	0.9691
1248	8.014	34.66	A	0.9691
1245	8.029	7.789	A	0.9691
1235	8.098	170.1	A	0.9691
1234	8.102	101.9	A	0.9691
1228	8.141	62.94	A	0.9691
1217	8.219	470.7	A	0.9691
1211	8.26	330.9	A	0.9691
1208	8.281	1020	A	0.9691
1193	8.384	53.81	A	0.9691
1182	8.462	230.7	A	0.9691
1175	8.509	12.16	A	0.9691
1172	8.534	31.45	A	0.9691
1166	8.58	188.5	A	0.9691
1162	8.605	1.305	A	0.9691
1160	8.617	48.58	A	0.9691
1148	8.707	225.6	A	0.9691
1134	8.821	384.7	A	0.9691
1127	8.875	67.7	A	0.9691
1122	8.91	10.15	A	0.9691
1114	8.975	77.87	A	0.9691
1105	9.049	567.1	A	0.9691
1102	9.076	13.39	A	0.9691
1094	9.145	1522	A	0.9691
1086	9.211	131.6	A	0.9691
1084	9.226	57.66	A	0.9794
1079	9.271	837.8	A	0.9691
1072	9.331	30.28	A	0.9794
1066	9.379	32.1	A	0.9794
1062	9.412	62.6	A	0.9794
1059	9.446	19.89	A	0.9794
1045	9.566	609.8	A	0.9794
1038	9.638	630.7	A	0.9794
1031	9.697	520.8	A	0.9794
998.8	10.01	53.81	A	0.9794
998	10.02	4.91	A	0.9794
991.1	10.09	102.8	A	0.9794
987.2	10.13	122.1	A	0.9794
942.9	10.61	0.0531	A	0.9794
938	10.66	0.107	A	0.9794
931.6	10.73	0.0499	A	0.9794
929	10.76	0.2214	A	0.9794
923.4	10.83	569.7	A	0.9794
914.9	10.93	1.675	A	0.9794
911.9	10.97	2.242	A	0.9794
908.3	11.01	2.32	A	0.9794
907.4	11.02	6.979	A	0.9794
894.8	11.18	2.606	A	0.9794
892.1	11.21	0.3608	A	0.9794
889.3	11.24	2.943	A	0.9794
888	11.26	65.75	A	0.9794
865.3	11.56	0.0956	A	0.9794
856.2	11.68	144	A	0.9794
851.1	11.75	29.38	A	0.9794
850.7	11.75	100.2	A	0.9794
847.7	11.8	5.819	A	0.9794
845.4	11.83	0.3011	A	0.9794
839.3	11.91	6.885	A	0.9794
833	12	4.386	A	0.9794
827.5	12.08	1.04	A	0.9794
817.2	12.24	25.51	A	0.9794
814.7	12.27	2.786	A	0.9794
809	12.36	5.436	A	0.9794
806	12.41	1.083	A	0.9794
788.2	12.69	54.31	A	0.9794
786.2	12.72	15.99	A	0.9794
781.7	12.79	9.133	A	0.9794
777	12.87	18.34	A	0.9794
770.3	12.98	6.601	A	0.9794
769.3	13	0.8917	A	0.9794
765.2	13.07	3.117	A	0.9794
758	13.19	51.16	A	0.9794
750.2	13.33	10.98	A	0.9794
747.8	13.37	17.72	A	0.9794
746.9	13.39	62.03	A	0.9794
742.8	13.46	26.1	A	0.9794
741.9	13.48	54.43	A	0.9794
737.6	13.56	3.099	A	0.9794
728	13.74	8.067	A	0.9794
722.7	13.84	41.07	A	0.9794
718.7	13.91	10.51	A	0.9794
717	13.95	1.247	A	0.9794
714.9	13.99	4.696	A	0.9794
711.3	14.06	25.96	A	0.9794
710.6	14.07	60.7	A	0.9794
702.3	14.24	16.88	A	0.9794
698.9	14.31	2.849	A	0.9794
695.3	14.38	9.341	A	0.9794
690.7	14.48	14.08	A	0.9794
687	14.56	0.3904	A	0.9794
672.4	14.87	4.999	A	0.9794
666.8	15	3.36	A	0.9794
659.7	15.16	4.443	A	0.9794
652.7	15.32	82.5	A	0.9794
646	15.48	22.96	A	0.9794
642.1	15.57	5.669	A	0.9794
627.8	15.93	9.352	A	0.9794
623.3	16.04	12.24	A	0.9794
622.5	16.06	9.652	A	0.9794
620.8	16.11	2.594	A	0.9794
617	16.21	35.15	A	0.9794
609	16.42	1.139	A	0.9794
608.5	16.43	2.939	A	0.9794
602.2	16.61	8.463	A	0.9794
592.8	16.87	1.414	A	0.9794
577	17.33	16.13	A	0.9794
567.3	17.63	0.7628	A	0.9794
562.7	17.77	0.9941	A	0.9794
557.9	17.92	2.116	A	0.9794
555.9	17.99	3.007	A	0.9794
548.3	18.24	0.5393	A	0.9794
545.4	18.34	2.878	A	0.9794
537.6	18.6	0.6062	A	0.9794
532.8	18.77	2.5	A	0.9794
525.2	19.04	10.61	A	0.9794
515.3	19.41	6.582	A	0.9794
512.9	19.5	0.6558	A	0.9794
496.5	20.14	3.32	A	0.9794
492.6	20.3	7.838	A	0.9794
490.6	20.38	0.7976	A	0.9794
471.5	21.21	11.84	A	0.9794
468.4	21.35	0.2074	A	0.9794
452.6	22.1	3.984	A	0.9794
451.6	22.14	3.821	A	0.9794
451.1	22.17	14.43	A	0.9794
436.8	22.9	0.4019	A	0.9794
434.6	23.01	2.791	A	0.9794
431.8	23.16	8.895	A	0.9794
428	23.37	22.22	A	0.9794
416.8	23.99	0.2704	A	0.9794
402.5	24.85	43.47	A	0.9794
392.1	25.5	1.548	A	0.9794
380.1	26.31	2.63	A	0.9794
372.1	26.88	11.92	A	0.9794
366.1	27.32	1.822	A	0.9794
349.3	28.63	2.058	A	0.9794
341.2	29.31	0.8749	A	0.9794
316	31.64	15.43	A	0.9794
310.6	32.2	3.054	A	0.9794
298.8	33.47	1.725	A	0.9794
295.9	33.79	3.177	A	0.9794
290.2	34.46	14.77	A	0.9794
276.8	36.12	0.151	A	0.9794
271.4	36.84	0.2983	A	0.9794
268.3	37.28	0.4864	A	0.9794
246.3	40.6	30.22	A	0.9794
241.6	41.39	34.05	A	0.9794
223.8	44.68	16.54	A	0.9794
207	48.32	0.075	A	0.9794
183.1	54.62	0.3385	A	0.9794
173.6	57.62	3.664	A	0.9794
171.6	58.27	2.015	A	0.9794
147.8	67.65	0.6216	A	0.9794
145.5	68.74	0.6491	A	0.9794
144.3	69.28	0.1287	A	0.9794
130.4	76.69	0.4255	A	0.9794
123.9	80.7	1.143	A	0.9794
111.8	89.48	0.1849	A	0.9794
96.75	103.4	0.2345	A	0.9794
77.59	128.9	0.3792	A	0.9794
69.96	142.9	0.151	A	0.9794
68.38	146.3	0.0849	A	0.9794
57.66	173.4	0.2587	A	0.9794
56.31	177.6	0.1696	A	0.9794
47.53	210.4	0.2237	A	0.9794
37.75	264.9	0.0321	A	0.9794
26.03	384.2	0.0279	A	0.9794
12.95	772	0.015	A	0.9794
9.086	1101	0.0139	A	0.9794
8.271	1209	0.0113	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