NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3132	3.193	22.6	A	0.9597
3126	3.199	9.467	A	0.9597
3123	3.202	31.54	A	0.9597
3101	3.225	55.58	A	0.9597
3098	3.228	60.03	A	0.9597
3096	3.23	58.73	A	0.9597
3096	3.23	134.2	A	0.9597
3090	3.236	11.03	A	0.9597
3088	3.238	19.31	A	0.9597
3087	3.239	7.73	A	0.9597
3083	3.244	40.59	A	0.9597
3082	3.245	3.155	A	0.9597
3082	3.245	23.62	A	0.9597
3078	3.249	2.245	A	0.9597
3076	3.251	8.406	A	0.9597
3067	3.261	8.74	A	0.9597
3065	3.263	9.175	A	0.9597
3062	3.266	74.41	A	0.9597
3058	3.27	56.09	A	0.9597
3058	3.271	93.61	A	0.9597
3056	3.272	92.56	A	0.9597
3044	3.285	6.325	A	0.9597
3043	3.287	25.17	A	0.9597
3041	3.288	9.215	A	0.9597
3039	3.29	16.36	A	0.9597
3034	3.296	91.89	A	0.9597
1611	6.207	3.79	A	0.9691
1606	6.227	10.75	A	0.9691
1606	6.229	9.192	A	0.9691
1602	6.241	2.449	A	0.9691
1597	6.261	258.9	A	0.9691
1590	6.289	44.82	A	0.9691
1576	6.345	465.2	A	0.9691
1574	6.354	75.1	A	0.9691
1572	6.36	119.3	A	0.9691
1568	6.378	901.6	A	0.9691
1561	6.407	602.5	A	0.9691
1555	6.431	10.93	A	0.9691
1544	6.476	109.3	A	0.9691
1539	6.498	332.1	A	0.9691
1525	6.558	190	A	0.9691
1516	6.594	181.6	A	0.9691
1507	6.635	141.7	A	0.9691
1501	6.663	25.13	A	0.9691
1493	6.698	73.42	A	0.9691
1488	6.723	36.19	A	0.9691
1480	6.756	130	A	0.9691
1472	6.794	11.89	A	0.9691
1463	6.837	47.36	A	0.9691
1462	6.842	164.1	A	0.9691
1453	6.881	219.8	A	0.9691
1447	6.913	74.4	A	0.9691
1442	6.935	25.62	A	0.9691
1435	6.966	80.31	A	0.9691
1435	6.969	65.03	A	0.9691
1427	7.007	356.3	A	0.9691
1421	7.037	342.1	A	0.9691
1409	7.095	242.4	A	0.9691
1390	7.192	210.9	A	0.9691
1377	7.261	32.19	A	0.9691
1368	7.311	39.32	A	0.9691
1362	7.342	31.88	A	0.9691
1354	7.386	28.03	A	0.9691
1349	7.415	201.4	A	0.9691
1341	7.458	282.1	A	0.9691
1334	7.495	153.1	A	0.9691
1331	7.514	53.53	A	0.9691
1330	7.518	32.57	A	0.9691
1327	7.538	0.7499	A	0.9691
1323	7.559	664.5	A	0.9691
1317	7.591	78.88	A	0.9691
1312	7.623	74.35	A	0.9691
1306	7.654	11.69	A	0.9691
1304	7.666	264.8	A	0.9691
1300	7.695	7.706	A	0.9691
1290	7.751	246.2	A	0.9691
1283	7.792	229	A	0.9691
1273	7.854	284.6	A	0.9691
1264	7.913	1943	A	0.9691
1261	7.927	96.78	A	0.9691
1256	7.962	293.1	A	0.9691
1248	8.015	273.4	A	0.9691
1239	8.068	158.3	A	0.9691
1236	8.091	53.87	A	0.9691
1234	8.107	69.67	A	0.9691
1229	8.135	104.7	A	0.9691
1217	8.22	85.75	A	0.9691
1212	8.253	195	A	0.9691
1207	8.285	3.116	A	0.9691
1175	8.508	59.97	A	0.9691
1172	8.533	74.57	A	0.9691
1168	8.561	47.54	A	0.9691
1164	8.594	2.877	A	0.9691
1161	8.611	41.92	A	0.9691
1158	8.639	82.38	A	0.9691
1148	8.711	38.95	A	0.9691
1131	8.843	1029	A	0.9691
1125	8.891	9.291	A	0.9691
1114	8.976	218.5	A	0.9691
1108	9.023	540.4	A	0.9691
1104	9.055	152.2	A	0.9691
1085	9.22	58.2	A	0.9691
1082	9.243	1527	A	0.9794
1082	9.244	586	A	0.9691
1071	9.34	60.63	A	0.9794
1068	9.366	252.8	A	0.9794
1061	9.429	58.54	A	0.9794
1057	9.465	85.43	A	0.9794
1050	9.525	2218	A	0.9794
1044	9.577	0.3678	A	0.9794
1027	9.74	1753	A	0.9794
996.5	10.03	73.9	A	0.9794
996.1	10.04	35.55	A	0.9794
989.4	10.11	274.7	A	0.9794
984.1	10.16	1173	A	0.9794
938.7	10.65	0.0456	A	0.9794
932.1	10.73	0.0384	A	0.9794
931.6	10.73	0.0082	A	0.9794
926.8	10.79	0.0336	A	0.9794
922	10.85	80.44	A	0.9794
910.7	10.98	0.9479	A	0.9794
904.9	11.05	2.32	A	0.9794
897.2	11.15	2.024	A	0.9794
891.4	11.22	214.7	A	0.9794
889.5	11.24	2.666	A	0.9794
882.9	11.33	0.3925	A	0.9794
873.9	11.44	23.88	A	0.9794
870.9	11.48	886	A	0.9794
866.9	11.54	10.24	A	0.9794
843	11.86	0.6028	A	0.9794
837.3	11.94	2.67	A	0.9794
837	11.95	13.89	A	0.9794
833.9	11.99	2.53	A	0.9794
829.5	12.06	1.634	A	0.9794
820.7	12.19	0.1473	A	0.9794
809.3	12.36	8.643	A	0.9794
800.9	12.49	11.42	A	0.9794
790.4	12.65	6.438	A	0.9794
789.8	12.66	41.7	A	0.9794
779.9	12.82	6.908	A	0.9794
778.4	12.85	4.111	A	0.9794
770.3	12.98	6.581	A	0.9794
764.3	13.08	14.45	A	0.9794
763.2	13.1	6.865	A	0.9794
759.7	13.16	0.8752	A	0.9794
754	13.26	51.38	A	0.9794
748.1	13.37	10.95	A	0.9794
743.3	13.45	5.878	A	0.9794
741.1	13.49	88.7	A	0.9794
740	13.51	17.92	A	0.9794
736.6	13.58	10.24	A	0.9794
735.2	13.6	6.665	A	0.9794
725	13.79	1.389	A	0.9794
721.4	13.86	1.403	A	0.9794
710.8	14.07	14.99	A	0.9794
708.1	14.12	13.2	A	0.9794
705.6	14.17	8.227	A	0.9794
701.3	14.26	51.85	A	0.9794
695.4	14.38	5.348	A	0.9794
691.4	14.46	5.248	A	0.9794
690.6	14.48	3.169	A	0.9794
680.7	14.69	3.155	A	0.9794
675.4	14.81	4.295	A	0.9794
661.6	15.11	1.155	A	0.9794
659.8	15.16	3.593	A	0.9794
650.3	15.38	2.349	A	0.9794
639.2	15.64	12.81	A	0.9794
630.3	15.87	0.4921	A	0.9794
629.4	15.89	3.267	A	0.9794
624.2	16.02	2.229	A	0.9794
619	16.16	40.43	A	0.9794
614.2	16.28	1.611	A	0.9794
610.8	16.37	14.77	A	0.9794
605.8	16.51	6.494	A	0.9794
590.5	16.93	0.7477	A	0.9794
577.5	17.32	2.346	A	0.9794
575.4	17.38	49.29	A	0.9794
568.6	17.59	4.24	A	0.9794
556.3	17.98	0.0775	A	0.9794
554.2	18.04	0.1418	A	0.9794
545.3	18.34	16.03	A	0.9794
542.9	18.42	12.46	A	0.9794
540.1	18.51	1.563	A	0.9794
534.5	18.71	0.6562	A	0.9794
522.9	19.13	0.1106	A	0.9794
511.9	19.53	1.706	A	0.9794
500.3	19.99	27.25	A	0.9794
477	20.96	0.6481	A	0.9794
472.4	21.17	2.475	A	0.9794
469.8	21.29	2.242	A	0.9794
463.8	21.56	0.7856	A	0.9794
460.6	21.71	51.4	A	0.9794
448.2	22.31	0.9997	A	0.9794
441.7	22.64	2.334	A	0.9794
435.7	22.95	34.74	A	0.9794
431.5	23.17	1.326	A	0.9794
428.3	23.35	5.84	A	0.9794
410.2	24.38	0.3778	A	0.9794
404.1	24.74	1.975	A	0.9794
396.8	25.2	21.2	A	0.9794
380.5	26.28	0.7114	A	0.9794
369.5	27.06	0.3808	A	0.9794
351.5	28.45	7.195	A	0.9794
333.1	30.02	0.617	A	0.9794
325.8	30.7	9.543	A	0.9794
305.5	32.74	0.0684	A	0.9794
295	33.9	1.209	A	0.9794
288.7	34.63	4.055	A	0.9794
286	34.96	18.81	A	0.9794
282.6	35.38	73.73	A	0.9794
273.3	36.59	95.31	A	0.9794
270	37.04	11.46	A	0.9794
250.8	39.86	16.38	A	0.9794
243.3	41.1	0.3426	A	0.9794
218.7	45.72	0.294	A	0.9794
171.1	58.46	1.539	A	0.9794
165.1	60.55	0.5481	A	0.9794
156.1	64.04	16.08	A	0.9794
149.2	67.04	0.2425	A	0.9794
140.2	71.31	22.24	A	0.9794
136.7	73.14	0.0444	A	0.9794
129.9	76.95	0.0388	A	0.9794
101.3	98.72	0.0734	A	0.9794
78.13	128	0.6735	A	0.9794
72.62	137.7	0.2685	A	0.9794
67.13	149	0.0177	A	0.9794
64.17	155.8	0.0947	A	0.9794
62.58	159.8	0.1989	A	0.9794
47.94	208.6	0.0627	A	0.9794
42.08	237.6	0.0621	A	0.9794
23.88	418.7	0.0073	A	0.9794
10.62	941.8	0.0154	A	0.9794
7.89	1267	0.0258	A	0.9794
5.231	1912	0.009	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