NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3149	3.175	12.97	A	0.9595
3140	3.185	2.453	A	0.9595
3138	3.187	32.96	A	0.9595
3118	3.207	65.78	A	0.9595
3115	3.21	36.52	A	0.9595
3114	3.212	38.98	A	0.9595
3112	3.214	63.59	A	0.9595
3109	3.216	1.443	A	0.9595
3105	3.22	8.044	A	0.9595
3101	3.224	36.35	A	0.9595
3101	3.225	4.042	A	0.9595
3098	3.228	21.89	A	0.9595
3097	3.229	5.944	A	0.9595
3096	3.23	16.55	A	0.9595
3095	3.231	2.63	A	0.9595
3092	3.234	2.983	A	0.9595
3091	3.235	4.199	A	0.9595
3086	3.241	4.586	A	0.9595
3084	3.242	10.2	A	0.9595
3075	3.252	40.9	A	0.9595
3074	3.253	56.83	A	0.9595
3073	3.254	37.73	A	0.9595
3064	3.264	1.308	A	0.9595
3064	3.264	21.75	A	0.9595
3064	3.264	38.05	A	0.9595
3059	3.269	0.9151	A	0.9595
3059	3.269	1.233	A	0.9595
3058	3.27	0.5894	A	0.9595
1594	6.275	0.8099	A	0.9523
1589	6.294	1.591	A	0.9523
1585	6.308	0.5187	A	0.9523
1585	6.309	3.253	A	0.9523
1580	6.328	8.748	A	0.9523
1578	6.337	4.068	A	0.9523
1577	6.342	2.652	A	0.9523
1576	6.346	13.5	A	0.9523
1576	6.347	2.656	A	0.9523
1573	6.356	31.66	A	0.9523
1564	6.395	0.2771	A	0.9523
1562	6.403	1.618	A	0.9523
1560	6.411	0.5692	A	0.9523
1556	6.427	0.5447	A	0.9523
1554	6.435	1.556	A	0.9523
1547	6.463	0.8893	A	0.9523
1536	6.511	1.467	A	0.9523
1523	6.566	0.8307	A	0.9523
1516	6.596	3.384	A	0.9523
1504	6.647	9.034	A	0.9523
1489	6.715	1.475	A	0.9523
1488	6.721	22.64	A	0.9523
1483	6.744	4.573	A	0.9523
1482	6.748	36.08	A	0.9523
1473	6.79	2.49	A	0.9523
1467	6.819	13.98	A	0.9523
1463	6.833	0.0586	A	0.9523
1452	6.887	18.75	A	0.9523
1447	6.913	1.111	A	0.9523
1441	6.941	2.016	A	0.9523
1437	6.958	26.06	A	0.9523
1432	6.982	23.54	A	0.9523
1427	7.009	5.545	A	0.9523
1418	7.051	102.7	A	0.9523
1401	7.14	2.043	A	0.9523
1395	7.169	44.21	A	0.9523
1385	7.22	1.731	A	0.9523
1373	7.284	6.837	A	0.9523
1368	7.31	9.335	A	0.9523
1351	7.401	0.9643	A	0.9523
1348	7.421	0.8941	A	0.9523
1346	7.43	0.4775	A	0.9523
1335	7.491	1.041	A	0.9523
1331	7.513	8.596	A	0.9523
1331	7.514	8.512	A	0.9523
1328	7.53	2.597	A	0.9523
1320	7.578	1.267	A	0.9523
1318	7.587	3.129	A	0.9523
1315	7.607	0.0747	A	0.9523
1314	7.61	0.8727	A	0.9523
1311	7.626	1.323	A	0.9523
1308	7.646	2.104	A	0.9523
1305	7.665	2.335	A	0.9523
1302	7.681	4.827	A	0.9523
1299	7.699	2.502	A	0.9523
1291	7.744	1.409	A	0.9523
1290	7.754	0.7319	A	0.9523
1277	7.829	4.572	A	0.9523
1275	7.841	1.732	A	0.9523
1266	7.896	7.755	A	0.9523
1263	7.919	0.1357	A	0.9523
1259	7.945	4.286	A	0.9523
1245	8.03	2.816	A	0.9523
1243	8.042	0.2331	A	0.9523
1240	8.066	0.5687	A	0.9523
1237	8.086	0.1013	A	0.9523
1233	8.108	1.366	A	0.9523
1224	8.167	0.1306	A	0.9523
1223	8.175	1.413	A	0.9523
1216	8.221	2.829	A	0.9523
1206	8.293	2.443	A	0.9523
1197	8.358	2.232	A	0.9523
1190	8.401	1.031	A	0.9523
1186	8.429	4.281	A	0.9523
1182	8.457	2.656	A	0.9523
1179	8.484	0.452	A	0.9523
1176	8.506	0.8536	A	0.9523
1153	8.671	0.2256	A	0.9523
1142	8.759	0.3792	A	0.9523
1130	8.851	0.125	A	0.9523
1117	8.955	1.181	A	0.9523
1115	8.966	6.143	A	0.9523
1105	9.048	5.862	A	0.9523
1104	9.062	0.2132	A	0.9523
1102	9.076	0.088	A	0.9523
1085	9.215	0.3943	A	0.9523
1078	9.273	0.114	A	0.9523
1073	9.322	1.292	A	0.9523
1066	9.382	0.9689	A	0.9523
1061	9.425	1.914	A	0.9563
1052	9.507	3.865	A	0.9563
1049	9.534	5.66	A	0.9563
1040	9.617	0.0613	A	0.9563
1025	9.759	0.1404	A	0.9563
1010	9.901	0.1662	A	0.9563
1002	9.98	0.561	A	0.9563
998.5	10.01	1.328	A	0.9563
997	10.03	1.949	A	0.9563
983	10.17	0.0001	A	0.9563
982.3	10.18	0.0152	A	0.9563
978.9	10.22	0.0008	A	0.9563
969.7	10.31	0.1656	A	0.9563
967.4	10.34	1.042	A	0.9563
966.1	10.35	0.0513	A	0.9563
951.6	10.51	0.479	A	0.9563
945.7	10.57	0.1337	A	0.9563
940.9	10.63	1.562	A	0.9563
938.9	10.65	0.7971	A	0.9563
931.4	10.74	0.265	A	0.9563
930.4	10.75	0.002	A	0.9563
890.1	11.24	4.247	A	0.9563
889	11.25	0.3675	A	0.9563
883.7	11.32	0.3688	A	0.9563
883.1	11.32	0.1641	A	0.9563
873.1	11.45	0.0491	A	0.9563
867	11.53	0.0995	A	0.9563
860	11.63	0.3038	A	0.9563
858.2	11.65	1.713	A	0.9563
857.5	11.66	2.029	A	0.9563
857.3	11.67	6.626	A	0.9563
850.3	11.76	7.936	A	0.9563
849.7	11.77	6.826	A	0.9563
843.8	11.85	17.38	A	0.9563
830.7	12.04	0.7341	A	0.9563
821.5	12.17	5.981	A	0.9563
816.1	12.25	0.0741	A	0.9563
814.9	12.27	0.5331	A	0.9563
807.1	12.39	0.0405	A	0.9563
795.1	12.58	113.2	A	0.9563
792.7	12.61	1.391	A	0.9563
784.2	12.75	0.3361	A	0.9563
773.6	12.93	15.49	A	0.9563
768.6	13.01	0.7393	A	0.9563
767.6	13.03	5.664	A	0.9563
760.5	13.15	3.066	A	0.9563
757.5	13.2	0.7043	A	0.9563
755.2	13.24	104.7	A	0.9563
752.5	13.29	9.072	A	0.9563
751.5	13.31	71.33	A	0.9563
750.5	13.32	5.405	A	0.9563
737.6	13.56	0.173	A	0.9563
730.8	13.68	1.121	A	0.9563
724.3	13.81	1.268	A	0.9563
722.4	13.84	3.629	A	0.9563
715.8	13.97	13.18	A	0.9563
715.2	13.98	1.167	A	0.9563
712.2	14.04	7.934	A	0.9563
709.8	14.09	3.701	A	0.9563
697.5	14.34	8.358	A	0.9563
690.6	14.48	2.175	A	0.9563
688.5	14.52	0.2756	A	0.9563
681.3	14.68	0.119	A	0.9563
661.7	15.11	0.0022	A	0.9563
654.9	15.27	0.0817	A	0.9563
650	15.38	0.5437	A	0.9563
640.2	15.62	0.3344	A	0.9563
634.2	15.77	2.729	A	0.9563
629.6	15.88	3.911	A	0.9563
628.7	15.91	3.32	A	0.9563
625.3	15.99	0.4221	A	0.9563
621.4	16.09	1.155	A	0.9563
618.4	16.17	2.984	A	0.9563
613.3	16.3	0.1727	A	0.9563
609.5	16.41	0.2576	A	0.9563
603.4	16.57	0.5922	A	0.9563
573.9	17.43	2.977	A	0.9563
568.1	17.6	0.1249	A	0.9563
561.4	17.81	5.079	A	0.9563
556.7	17.96	9.103	A	0.9563
555.7	18	22.66	A	0.9563
545.9	18.32	0.012	A	0.9563
542.7	18.43	1.408	A	0.9563
539.6	18.53	1.451	A	0.9563
534.6	18.71	0.1265	A	0.9563
527.9	18.94	0.3149	A	0.9563
517	19.34	0.0757	A	0.9563
511.7	19.54	0.1683	A	0.9563
509.1	19.64	0.7614	A	0.9563
502.7	19.89	0.3376	A	0.9563
482.4	20.73	0.2328	A	0.9563
477.3	20.95	3.684	A	0.9563
456.1	21.93	0.4705	A	0.9563
454.9	21.98	1.774	A	0.9563
447.7	22.34	0.0237	A	0.9563
437.2	22.87	0.6006	A	0.9563
436.7	22.9	1.911	A	0.9563
433.2	23.08	0.1282	A	0.9563
430.9	23.21	1.252	A	0.9563
422.7	23.66	0.5838	A	0.9563
409.4	24.43	0.3852	A	0.9563
409	24.45	0.4906	A	0.9563
404.4	24.73	1.174	A	0.9563
392.1	25.5	0.8413	A	0.9563
375.4	26.64	0.4277	A	0.9563
369.3	27.08	0.5916	A	0.9563
343.6	29.11	0.2272	A	0.9563
335	29.85	0.3403	A	0.9563
331.4	30.18	0.0359	A	0.9563
312.2	32.03	0.0882	A	0.9563
310.9	32.16	0.0227	A	0.9563
299.4	33.4	0.6069	A	0.9563
290.6	34.42	0.0112	A	0.9563
285.2	35.06	0.8735	A	0.9563
275.9	36.25	0.0746	A	0.9563
270.7	36.94	0.0323	A	0.9563
261.6	38.22	0.0384	A	0.9563
249.3	40.11	0.0518	A	0.9563
230.2	43.44	0.0166	A	0.9563
213.4	46.86	1.07	A	0.9563
197	50.77	0.255	A	0.9563
184.1	54.32	0.0078	A	0.9563
152.4	65.61	0.076	A	0.9563
143.6	69.65	0.2062	A	0.9563
143.1	69.9	0.2885	A	0.9563
135.1	74.02	0.8896	A	0.9563
127.9	78.21	0.0429	A	0.9563
120.3	83.11	0.6834	A	0.9563
113.6	88	0.035	A	0.9563
110.4	90.55	0.0228	A	0.9563
74.56	134.1	0.4295	A	0.9563
73.03	136.9	0.3853	A	0.9563
71.22	140.4	0.463	A	0.9563
60.86	164.3	0.518	A	0.9563
55.24	181	0.0667	A	0.9563
42.22	236.9	0.0402	A	0.9563
33.19	301.3	0.0869	A	0.9563
23.56	424.5	0.0072	A	0.9563
10.85	921.9	0.0002	A	0.9563
6.648	1504	0.0028	A	0.9563
3.863	2589	0.0018	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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