NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.174	12.38	A	0.9595
3147	3.178	20.42	A	0.9595
3138	3.186	20.78	A	0.9595
3128	3.197	18.49	A	0.9595
3118	3.207	64	A	0.9595
3114	3.212	49.49	A	0.9595
3112	3.214	59.32	A	0.9595
3110	3.216	10.53	A	0.9595
3101	3.225	11.04	A	0.9595
3101	3.225	0.5873	A	0.9595
3100	3.226	7.26	A	0.9595
3097	3.229	23.95	A	0.9595
3096	3.23	50.8	A	0.9595
3095	3.231	6.606	A	0.9595
3094	3.232	0.6049	A	0.9595
3092	3.234	7.193	A	0.9595
3091	3.235	3.837	A	0.9595
3085	3.241	4.264	A	0.9595
3075	3.252	39.85	A	0.9595
3075	3.252	37.22	A	0.9595
3074	3.253	54.84	A	0.9595
3073	3.254	36.04	A	0.9595
3064	3.264	21	A	0.9595
3064	3.264	16.24	A	0.9595
3059	3.269	2.764	A	0.9595
3059	3.269	0.3861	A	0.9595
3059	3.269	0.5714	A	0.9595
3058	3.27	0.5725	A	0.9595
1594	6.274	0.7688	A	0.9523
1590	6.291	0.5525	A	0.9523
1589	6.295	2.06	A	0.9523
1585	6.308	0.5554	A	0.9523
1585	6.308	3.224	A	0.9523
1582	6.321	10.06	A	0.9523
1578	6.338	4.849	A	0.9523
1576	6.344	3.402	A	0.9523
1575	6.348	14.32	A	0.9523
1569	6.372	0.3871	A	0.9523
1565	6.389	1.213	A	0.9523
1559	6.414	1.397	A	0.9523
1556	6.427	0.1455	A	0.9523
1555	6.431	0.1244	A	0.9523
1549	6.457	0.0268	A	0.9523
1541	6.489	1.451	A	0.9523
1537	6.506	10.4	A	0.9523
1521	6.573	3.908	A	0.9523
1512	6.614	3.429	A	0.9523
1507	6.634	34.07	A	0.9523
1492	6.701	5.715	A	0.9523
1487	6.727	21.87	A	0.9523
1483	6.743	22.59	A	0.9523
1476	6.774	2.046	A	0.9523
1470	6.802	4.906	A	0.9523
1465	6.825	16.2	A	0.9523
1454	6.876	12.76	A	0.9523
1451	6.89	10.5	A	0.9523
1448	6.907	8.425	A	0.9523
1443	6.929	5.437	A	0.9523
1435	6.967	21.44	A	0.9523
1435	6.97	21.51	A	0.9523
1432	6.985	8.649	A	0.9523
1421	7.039	38.06	A	0.9523
1402	7.131	9.785	A	0.9523
1397	7.159	7.902	A	0.9523
1390	7.196	0.7408	A	0.9523
1376	7.268	24.48	A	0.9523
1366	7.321	23.95	A	0.9523
1362	7.341	3.301	A	0.9523
1353	7.391	7.387	A	0.9523
1350	7.405	13.72	A	0.9523
1342	7.452	9.526	A	0.9523
1334	7.497	2.363	A	0.9523
1331	7.511	0.1145	A	0.9523
1325	7.546	0.5928	A	0.9523
1321	7.569	1.123	A	0.9523
1318	7.586	1.166	A	0.9523
1317	7.592	3.137	A	0.9523
1314	7.609	1.188	A	0.9523
1310	7.631	0.2798	A	0.9523
1307	7.65	1.499	A	0.9523
1306	7.654	1.471	A	0.9523
1301	7.685	1.603	A	0.9523
1297	7.708	0.8411	A	0.9523
1293	7.735	4.74	A	0.9523
1288	7.766	2.104	A	0.9523
1279	7.818	1.313	A	0.9523
1275	7.842	5.418	A	0.9523
1273	7.855	0.2283	A	0.9523
1262	7.924	6.216	A	0.9523
1253	7.978	5.138	A	0.9523
1250	7.998	0.0101	A	0.9523
1248	8.014	3.06	A	0.9523
1242	8.051	0.3344	A	0.9523
1239	8.069	1.637	A	0.9523
1227	8.152	2.358	A	0.9523
1216	8.226	0.9619	A	0.9523
1213	8.243	1.42	A	0.9523
1208	8.281	0.2939	A	0.9523
1201	8.328	0.9844	A	0.9523
1194	8.376	0.1288	A	0.9523
1187	8.425	4.244	A	0.9523
1186	8.432	2.385	A	0.9523
1181	8.466	1.544	A	0.9523
1178	8.486	0.1095	A	0.9523
1171	8.538	0.1512	A	0.9523
1167	8.569	0.103	A	0.9523
1131	8.843	0.0291	A	0.9523
1129	8.858	0.3102	A	0.9523
1126	8.88	1.905	A	0.9523
1113	8.988	0.1872	A	0.9523
1110	9.005	2.423	A	0.9523
1102	9.075	0.0647	A	0.9523
1094	9.141	1.263	A	0.9523
1087	9.203	0.673	A	0.9523
1077	9.288	2.205	A	0.9523
1062	9.413	1.808	A	0.9523
1059	9.441	0.4079	A	0.9563
1059	9.445	3.871	A	0.9523
1053	9.493	3.544	A	0.9563
1048	9.546	4.815	A	0.9563
1039	9.624	0.6061	A	0.9563
1029	9.716	3.463	A	0.9563
1010	9.902	0.1593	A	0.9563
1003	9.972	0.0857	A	0.9563
999.1	10.01	1.095	A	0.9563
996.5	10.04	3.21	A	0.9563
983	10.17	0.0001	A	0.9563
981.9	10.18	0.0009	A	0.9563
981.2	10.19	0.0079	A	0.9563
978.9	10.22	0.001	A	0.9563
968.1	10.33	0.3247	A	0.9563
966.5	10.35	0.5529	A	0.9563
945.1	10.58	0.5572	A	0.9563
939.5	10.64	1.936	A	0.9563
935.8	10.69	1.232	A	0.9563
931.7	10.73	0.063	A	0.9563
931.3	10.74	0.4342	A	0.9563
930.5	10.75	0.0002	A	0.9563
910.9	10.98	0.8705	A	0.9563
895	11.17	0.6713	A	0.9563
886.3	11.28	1.794	A	0.9563
885.8	11.29	0.6359	A	0.9563
873.1	11.45	3.268	A	0.9563
866.5	11.54	2.159	A	0.9563
862.2	11.6	13.88	A	0.9563
859.1	11.64	0.8544	A	0.9563
857.9	11.66	8.908	A	0.9563
855.5	11.69	3.962	A	0.9563
854.5	11.7	1.298	A	0.9563
850.5	11.76	3.088	A	0.9563
839	11.92	6.953	A	0.9563
834.3	11.99	0.4533	A	0.9563
819.7	12.2	1.535	A	0.9563
811.2	12.33	0.257	A	0.9563
807.4	12.39	5.363	A	0.9563
804.9	12.42	54.39	A	0.9563
798.7	12.52	1.299	A	0.9563
784.9	12.74	0.0733	A	0.9563
776.2	12.88	10.39	A	0.9563
771.9	12.96	0.8314	A	0.9563
768.7	13.01	0.1388	A	0.9563
764	13.09	7.582	A	0.9563
762.8	13.11	34.99	A	0.9563
759	13.17	6.124	A	0.9563
755.4	13.24	94.75	A	0.9563
755.2	13.24	31.16	A	0.9563
751.5	13.31	5.335	A	0.9563
749.5	13.34	69.2	A	0.9563
738.7	13.54	1.486	A	0.9563
733.5	13.63	8.539	A	0.9563
732.2	13.66	0.9604	A	0.9563
720.7	13.88	3.211	A	0.9563
717	13.95	1.079	A	0.9563
716	13.97	15.91	A	0.9563
714.8	13.99	1.929	A	0.9563
704.4	14.2	2.135	A	0.9563
703	14.23	2.552	A	0.9563
685.8	14.58	2.425	A	0.9563
677.3	14.76	0.8001	A	0.9563
673.3	14.85	1.097	A	0.9563
666.5	15	1.587	A	0.9563
664.7	15.05	1.429	A	0.9563
655.4	15.26	0.0562	A	0.9563
654.2	15.29	3.04	A	0.9563
640	15.62	4.755	A	0.9563
634.3	15.77	5.94	A	0.9563
628.4	15.91	0.0125	A	0.9563
627.3	15.94	0.5977	A	0.9563
623.6	16.03	0.479	A	0.9563
618.6	16.17	1.612	A	0.9563
610.9	16.37	0.2613	A	0.9563
605.8	16.51	2.997	A	0.9563
593	16.86	0.8166	A	0.9563
588.1	17	3.527	A	0.9563
577.8	17.31	0.094	A	0.9563
564	17.73	2.52	A	0.9563
559.9	17.86	1.996	A	0.9563
556.2	17.98	0.2013	A	0.9563
547.7	18.26	2.564	A	0.9563
543.1	18.41	0.8508	A	0.9563
541.5	18.47	0.1934	A	0.9563
532.6	18.78	0.6137	A	0.9563
524.9	19.05	4.707	A	0.9563
523.2	19.11	14.4	A	0.9563
519.7	19.24	0.9649	A	0.9563
508	19.69	2.313	A	0.9563
484.6	20.64	0.28	A	0.9563
477.6	20.94	1.674	A	0.9563
473.2	21.13	0.2083	A	0.9563
470.7	21.24	0.3425	A	0.9563
456.7	21.9	3.34	A	0.9563
451.3	22.16	0.1077	A	0.9563
446.4	22.4	0.8075	A	0.9563
436.9	22.89	0.0236	A	0.9563
435.7	22.95	0.107	A	0.9563
429.7	23.27	2.451	A	0.9563
424.1	23.58	0.2739	A	0.9563
408	24.51	0.1704	A	0.9563
404.8	24.71	0.6986	A	0.9563
400.4	24.97	0.5335	A	0.9563
389.8	25.65	0.4065	A	0.9563
376.7	26.55	0.3371	A	0.9563
369.2	27.09	0.0523	A	0.9563
350.3	28.55	0.6029	A	0.9563
327.7	30.52	1.109	A	0.9563
317.8	31.47	0.0419	A	0.9563
315.8	31.67	0.1535	A	0.9563
298.8	33.47	0.2004	A	0.9563
294.6	33.95	0.0373	A	0.9563
286.7	34.88	0.0283	A	0.9563
276.7	36.13	0.1639	A	0.9563
273.9	36.51	0.2409	A	0.9563
269.8	37.07	0.2029	A	0.9563
244.8	40.84	0.0458	A	0.9563
241.3	41.44	1.77	A	0.9563
227.7	43.92	0.3122	A	0.9563
207.3	48.25	0.1454	A	0.9563
183.2	54.59	0.0199	A	0.9563
171.7	58.25	0.1883	A	0.9563
159.3	62.79	0.0909	A	0.9563
152.7	65.49	0.1116	A	0.9563
145.3	68.82	0.1668	A	0.9563
134.3	74.45	0.1446	A	0.9563
133.2	75.1	0.0489	A	0.9563
126.8	78.89	0.0022	A	0.9563
118.1	84.65	0.5912	A	0.9563
90.26	110.8	0.708	A	0.9563
82.45	121.3	0.1159	A	0.9563
71.53	139.8	0.1567	A	0.9563
68.95	145	0.1158	A	0.9563
57.26	174.6	0.1402	A	0.9563
54.33	184.1	0.0372	A	0.9563
46	217.4	0.4262	A	0.9563
36.18	276.4	0.2343	A	0.9563
28.84	346.7	0.0037	A	0.9563
10.06	994.3	0.0024	A	0.9563
6.973	1434	0.0017	A	0.9563
4.025	2485	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