NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	8.322	A	0.9595
3126	3.199	32.47	A	0.9595
3115	3.21	17.01	A	0.9595
3107	3.218	94.25	A	0.9595
3106	3.22	212.8	A	0.9595
3105	3.221	102.3	A	0.9595
3104	3.221	94.38	A	0.9595
3102	3.224	51.26	A	0.9595
3097	3.228	0.8401	A	0.9595
3096	3.23	19.4	A	0.9595
3095	3.231	2.77	A	0.9595
3090	3.236	16.5	A	0.9595
3087	3.239	6.746	A	0.9595
3086	3.24	6.446	A	0.9595
3084	3.243	1.496	A	0.9595
3083	3.243	0.7523	A	0.9595
3081	3.246	8.211	A	0.9595
3080	3.247	2.755	A	0.9595
3068	3.26	2.939	A	0.9595
3063	3.264	135.4	A	0.9595
3059	3.269	128.3	A	0.9595
3052	3.277	34.95	A	0.9595
3046	3.283	56.75	A	0.9595
3045	3.285	110.7	A	0.9595
3044	3.286	57.12	A	0.9595
3043	3.286	78.12	A	0.9595
3040	3.289	33.05	A	0.9595
3035	3.294	156.8	A	0.9595
1581	6.323	26.05	A	0.9523
1580	6.329	35.62	A	0.9523
1578	6.338	22	A	0.9523
1569	6.372	27.09	A	0.9523
1565	6.39	152.2	A	0.9523
1560	6.411	243.1	A	0.9523
1557	6.422	759.8	A	0.9523
1554	6.434	40.98	A	0.9523
1552	6.445	52.37	A	0.9523
1549	6.454	3.104	A	0.9523
1547	6.466	294.4	A	0.9523
1536	6.509	0.5376	A	0.9523
1534	6.518	3211	A	0.9523
1533	6.523	214.2	A	0.9523
1522	6.571	175.5	A	0.9523
1519	6.584	255.5	A	0.9523
1506	6.638	261.4	A	0.9523
1498	6.675	64.67	A	0.9523
1488	6.721	73.51	A	0.9523
1480	6.756	299.7	A	0.9523
1480	6.759	140	A	0.9523
1477	6.768	3.735	A	0.9523
1471	6.799	345.7	A	0.9523
1465	6.824	319.5	A	0.9523
1463	6.837	782.3	A	0.9523
1455	6.874	1099	A	0.9523
1454	6.88	193.2	A	0.9523
1447	6.912	798.5	A	0.9523
1442	6.934	40.9	A	0.9523
1437	6.958	291.1	A	0.9523
1422	7.03	73.83	A	0.9523
1415	7.068	101.5	A	0.9523
1410	7.092	147.6	A	0.9523
1397	7.156	369.9	A	0.9523
1386	7.216	38.85	A	0.9523
1385	7.218	251.3	A	0.9523
1373	7.283	65.65	A	0.9523
1369	7.307	16.68	A	0.9523
1358	7.364	122.3	A	0.9523
1352	7.398	169.1	A	0.9523
1348	7.419	42.69	A	0.9523
1334	7.496	6.054	A	0.9523
1330	7.517	176.1	A	0.9523
1329	7.526	10.84	A	0.9523
1327	7.534	180.9	A	0.9523
1320	7.573	129	A	0.9523
1316	7.598	188.1	A	0.9523
1311	7.626	197.1	A	0.9523
1305	7.663	24.02	A	0.9523
1301	7.688	8.9	A	0.9523
1299	7.696	29.29	A	0.9523
1293	7.731	105.3	A	0.9523
1292	7.742	54.31	A	0.9523
1289	7.758	21.63	A	0.9523
1285	7.781	573.2	A	0.9523
1283	7.794	137.2	A	0.9523
1279	7.821	26.82	A	0.9523
1268	7.889	119	A	0.9523
1263	7.917	76.74	A	0.9523
1257	7.954	57.08	A	0.9523
1250	8.002	62.26	A	0.9523
1247	8.018	19.77	A	0.9523
1242	8.048	844.8	A	0.9523
1238	8.079	398.9	A	0.9523
1233	8.11	856.1	A	0.9523
1225	8.163	72.53	A	0.9523
1221	8.19	165.3	A	0.9523
1217	8.215	471.9	A	0.9523
1205	8.3	238.2	A	0.9523
1199	8.338	1034	A	0.9523
1196	8.361	9.225	A	0.9523
1191	8.394	192.4	A	0.9523
1182	8.464	2409	A	0.9523
1176	8.502	345.4	A	0.9523
1176	8.506	306.4	A	0.9523
1162	8.605	4161	A	0.9523
1158	8.639	1857	A	0.9523
1142	8.753	85.73	A	0.9523
1137	8.796	327.4	A	0.9523
1118	8.945	36.38	A	0.9523
1113	8.987	3.125	A	0.9523
1106	9.043	402.3	A	0.9523
1099	9.099	185.1	A	0.9523
1098	9.11	131.5	A	0.9523
1095	9.131	59.26	A	0.9523
1084	9.227	40.57	A	0.9523
1080	9.258	5.728	A	0.9523
1070	9.349	297.3	A	0.9523
1065	9.392	42.38	A	0.9523
1058	9.45	34.72	A	0.9523
1054	9.488	8.382	A	0.9563
1043	9.591	172.6	A	0.9563
1030	9.707	98.81	A	0.9563
1013	9.876	279.9	A	0.9563
1007	9.93	29.32	A	0.9563
990.4	10.1	222.9	A	0.9563
988.1	10.12	6.831	A	0.9563
987.5	10.13	151.3	A	0.9563
967.4	10.34	0.2266	A	0.9563
960.3	10.41	0.0375	A	0.9563
955.6	10.46	1.129	A	0.9563
948.4	10.54	5.551	A	0.9563
947	10.56	0.7678	A	0.9563
943.7	10.6	0.927	A	0.9563
939.9	10.64	68.68	A	0.9563
936.2	10.68	0.6459	A	0.9563
925.7	10.8	1.405	A	0.9563
923.3	10.83	0.5236	A	0.9563
908.7	11.01	0.5047	A	0.9563
900.1	11.11	196.3	A	0.9563
876	11.42	6.766	A	0.9563
873.4	11.45	80.24	A	0.9563
866	11.55	5.306	A	0.9563
861.1	11.61	17.16	A	0.9563
855.3	11.69	7.653	A	0.9563
851.1	11.75	1.793	A	0.9563
850.7	11.75	104.7	A	0.9563
846.8	11.81	3.153	A	0.9563
843.4	11.86	9.508	A	0.9563
840.1	11.9	2.528	A	0.9563
832.5	12.01	13.51	A	0.9563
821.2	12.18	3.323	A	0.9563
814.8	12.27	8.293	A	0.9563
813.6	12.29	23.68	A	0.9563
810.9	12.33	1.595	A	0.9563
809.7	12.35	2.797	A	0.9563
802.4	12.46	0.7746	A	0.9563
794.6	12.58	5.328	A	0.9563
785.5	12.73	0.3355	A	0.9563
783.4	12.76	1.217	A	0.9563
782.9	12.77	24.43	A	0.9563
774.1	12.92	52.63	A	0.9563
773.7	12.92	236.5	A	0.9563
762.2	13.12	13.12	A	0.9563
756.8	13.21	34.51	A	0.9563
750.7	13.32	26.55	A	0.9563
747.9	13.37	40.53	A	0.9563
745.2	13.42	63.94	A	0.9563
741.2	13.49	71.5	A	0.9563
730.4	13.69	24.96	A	0.9563
729.3	13.71	1.05	A	0.9563
727.1	13.75	2.4	A	0.9563
725.6	13.78	3.826	A	0.9563
721.3	13.86	6.226	A	0.9563
718.2	13.92	14.08	A	0.9563
710.2	14.08	2.353	A	0.9563
700.7	14.27	0.1354	A	0.9563
690.8	14.48	19.23	A	0.9563
684.9	14.6	6.118	A	0.9563
682.3	14.66	4.496	A	0.9563
674.5	14.83	63.11	A	0.9563
667.9	14.97	32.06	A	0.9563
654	15.29	6.122	A	0.9563
653.2	15.31	5.246	A	0.9563
647.7	15.44	4.269	A	0.9563
634	15.77	0.1376	A	0.9563
629.2	15.89	7.292	A	0.9563
625.5	15.99	3.123	A	0.9563
624.7	16.01	29.62	A	0.9563
618.8	16.16	62.59	A	0.9563
615.4	16.25	11.88	A	0.9563
604.6	16.54	1.944	A	0.9563
601.3	16.63	2.237	A	0.9563
598.9	16.7	0.7108	A	0.9563
586.4	17.05	0.4224	A	0.9563
581.7	17.19	2.647	A	0.9563
570	17.54	0.6048	A	0.9563
568.4	17.59	1.919	A	0.9563
564.8	17.71	2.595	A	0.9563
553.3	18.07	0.9387	A	0.9563
551.4	18.13	0.0441	A	0.9563
540.7	18.49	0.0333	A	0.9563
538.2	18.58	0.2616	A	0.9563
519.8	19.24	0.6347	A	0.9563
514.9	19.42	4.539	A	0.9563
511.1	19.56	3.89	A	0.9563
502.7	19.89	0.4221	A	0.9563
496.9	20.13	0.4265	A	0.9563
495.7	20.17	4.982	A	0.9563
486	20.58	0.1932	A	0.9563
476.3	20.99	6.456	A	0.9563
467.8	21.38	2.075	A	0.9563
463.2	21.59	0.5707	A	0.9563
457.5	21.86	2.628	A	0.9563
440.1	22.72	202.5	A	0.9563
436.1	22.93	8.265	A	0.9563
425.5	23.5	2.341	A	0.9563
422.6	23.66	23.53	A	0.9563
413.3	24.19	205.7	A	0.9563
407.9	24.51	2.27	A	0.9563
403.7	24.77	1.95	A	0.9563
386.5	25.87	10.5	A	0.9563
378.8	26.4	0.6865	A	0.9563
376.7	26.55	1.439	A	0.9563
372.1	26.88	0.2749	A	0.9563
342.5	29.2	12.75	A	0.9563
328.2	30.47	5.265	A	0.9563
324.6	30.81	0.8514	A	0.9563
318.7	31.38	0.2372	A	0.9563
315.2	31.73	0.4137	A	0.9563
305	32.79	9.895	A	0.9563
292.6	34.17	1.71	A	0.9563
287.7	34.76	22.41	A	0.9563
275.7	36.28	0.1367	A	0.9563
268.4	37.26	0.7013	A	0.9563
267.7	37.36	1.074	A	0.9563
238	42.01	18.84	A	0.9563
226.9	44.07	0.2531	A	0.9563
195.6	51.12	0.2085	A	0.9563
190.8	52.42	0.1938	A	0.9563
185	54.05	0.3466	A	0.9563
163.7	61.09	0.5664	A	0.9563
147.7	67.7	6.324	A	0.9563
143.7	69.59	0.2308	A	0.9563
126.1	79.3	0.9956	A	0.9563
123.8	80.77	0.7192	A	0.9563
121.1	82.6	0.4728	A	0.9563
116.8	85.64	0.0149	A	0.9563
108.6	92.05	0.134	A	0.9563
106.6	93.82	0.8374	A	0.9563
79.71	125.5	0.2128	A	0.9563
71.55	139.8	0.1192	A	0.9563
69.79	143.3	0.0185	A	0.9563
48.22	207.4	0.1961	A	0.9563
43.24	231.3	0.0778	A	0.9563
31.1	321.6	0.0225	A	0.9563
18.54	539.4	0.0214	A	0.9563
11.97	835.3	0.0043	A	0.9563
9.389	1065	0.0256	A	0.9563
6.618	1511	0.0001	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