NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3160	3.164	36.27	A	0.9595
3151	3.174	18.32	A	0.9595
3149	3.176	20.82	A	0.9595
3131	3.194	52.99	A	0.9595
3127	3.198	77.37	A	0.9595
3124	3.201	202.5	A	0.9595
3123	3.202	37.41	A	0.9595
3123	3.202	38.52	A	0.9595
3117	3.209	8.383	A	0.9595
3115	3.21	0.2432	A	0.9595
3110	3.215	6.152	A	0.9595
3107	3.218	3.645	A	0.9595
3106	3.22	4.516	A	0.9595
3105	3.221	7.346	A	0.9595
3104	3.221	8.301	A	0.9595
3102	3.223	39.75	A	0.9595
3101	3.225	8.3	A	0.9595
3100	3.226	4.503	A	0.9595
3099	3.227	11.01	A	0.9595
3085	3.241	33.34	A	0.9595
3085	3.241	67.46	A	0.9595
3083	3.243	28.46	A	0.9595
3081	3.245	6.147	A	0.9595
3078	3.248	12.82	A	0.9595
3078	3.249	21.79	A	0.9595
3076	3.251	16.71	A	0.9595
3072	3.255	0.2154	A	0.9595
3071	3.256	0.3908	A	0.9595
1586	6.304	6.664	A	0.9523
1585	6.309	48.63	A	0.9523
1580	6.328	94.3	A	0.9523
1575	6.351	46.17	A	0.9523
1572	6.363	122.4	A	0.9523
1564	6.393	112.1	A	0.9523
1563	6.398	32.8	A	0.9523
1559	6.416	141.6	A	0.9523
1555	6.431	1412	A	0.9523
1552	6.442	11.62	A	0.9523
1552	6.442	13.86	A	0.9523
1550	6.453	1918	A	0.9523
1545	6.471	849	A	0.9523
1537	6.507	412.7	A	0.9523
1534	6.521	10.32	A	0.9523
1526	6.555	212.3	A	0.9523
1514	6.605	33.87	A	0.9523
1510	6.621	39.16	A	0.9523
1492	6.701	612.4	A	0.9523
1488	6.723	67.23	A	0.9523
1484	6.74	26.28	A	0.9523
1482	6.747	50.89	A	0.9523
1477	6.771	32.58	A	0.9523
1473	6.791	55.56	A	0.9523
1469	6.806	1.471	A	0.9523
1464	6.832	4.349	A	0.9523
1461	6.846	29.59	A	0.9523
1457	6.863	39.59	A	0.9523
1450	6.895	217.2	A	0.9523
1440	6.944	36.77	A	0.9523
1439	6.951	148	A	0.9523
1431	6.988	25.68	A	0.9523
1415	7.069	2.917	A	0.9523
1412	7.083	9.991	A	0.9523
1399	7.15	2.551	A	0.9523
1393	7.178	28.52	A	0.9523
1388	7.206	51.25	A	0.9523
1379	7.254	26.38	A	0.9523
1368	7.31	13.06	A	0.9523
1355	7.382	56.79	A	0.9523
1350	7.409	41.23	A	0.9523
1346	7.431	170.1	A	0.9523
1340	7.465	15.64	A	0.9523
1338	7.472	13.83	A	0.9523
1334	7.496	74.26	A	0.9523
1328	7.532	2.467	A	0.9523
1326	7.541	23.72	A	0.9523
1320	7.575	205.7	A	0.9523
1316	7.599	121.4	A	0.9523
1312	7.622	6.118	A	0.9523
1309	7.64	49.16	A	0.9523
1306	7.655	224.6	A	0.9523
1300	7.692	492.3	A	0.9523
1299	7.7	2.747	A	0.9523
1292	7.738	8	A	0.9523
1290	7.753	29.37	A	0.9523
1283	7.793	102.7	A	0.9523
1273	7.855	649.6	A	0.9523
1272	7.865	137.4	A	0.9523
1267	7.892	194.2	A	0.9523
1261	7.932	176.7	A	0.9523
1255	7.967	18.29	A	0.9523
1251	7.993	130.1	A	0.9523
1246	8.023	1534	A	0.9523
1243	8.042	413.8	A	0.9523
1238	8.077	73.3	A	0.9523
1230	8.13	531.5	A	0.9523
1230	8.131	1300	A	0.9523
1221	8.192	27.76	A	0.9523
1215	8.229	327.4	A	0.9523
1207	8.284	0.4681	A	0.9523
1203	8.315	72.56	A	0.9523
1200	8.333	126.4	A	0.9523
1189	8.411	25.67	A	0.9523
1185	8.437	81.84	A	0.9523
1180	8.474	125.7	A	0.9523
1176	8.505	26.61	A	0.9523
1149	8.701	2.5	A	0.9523
1140	8.769	124.8	A	0.9523
1119	8.937	10.01	A	0.9523
1114	8.976	4.581	A	0.9523
1109	9.016	243.1	A	0.9523
1107	9.031	33.15	A	0.9523
1105	9.05	4.259	A	0.9523
1099	9.1	250.2	A	0.9523
1085	9.214	0.1225	A	0.9523
1082	9.241	3.888	A	0.9523
1081	9.253	108.3	A	0.9523
1067	9.371	9.486	A	0.9523
1063	9.406	9.461	A	0.9523
1058	9.45	9.035	A	0.9563
1053	9.498	0.4251	A	0.9563
1035	9.662	3.487	A	0.9563
1018	9.818	4.239	A	0.9563
1009	9.91	0.8109	A	0.9563
997.3	10.03	2.175	A	0.9563
995	10.05	0.2171	A	0.9563
994.9	10.05	0.1216	A	0.9563
993.2	10.07	37.26	A	0.9563
991.5	10.09	20.56	A	0.9563
987.4	10.13	0.1355	A	0.9563
982.2	10.18	0.2359	A	0.9563
981.9	10.18	0.0775	A	0.9563
978.7	10.22	0.1043	A	0.9563
978.3	10.22	0.2128	A	0.9563
955.6	10.46	0.0226	A	0.9563
946.7	10.56	3.949	A	0.9563
945.9	10.57	0.4124	A	0.9563
944.9	10.58	0.7539	A	0.9563
904.8	11.05	0.0059	A	0.9563
902.6	11.08	0.067	A	0.9563
897.7	11.14	0.0056	A	0.9563
895.5	11.17	0.2558	A	0.9563
894.7	11.18	0.1257	A	0.9563
889.4	11.24	4.536	A	0.9563
866.7	11.54	1.106	A	0.9563
862.4	11.6	64.96	A	0.9563
861.9	11.6	9.153	A	0.9563
860.9	11.62	4.373	A	0.9563
857.9	11.66	10.9	A	0.9563
854.7	11.7	22.71	A	0.9563
854.6	11.7	22.68	A	0.9563
847	11.81	12.15	A	0.9563
822.5	12.16	5.433	A	0.9563
820.2	12.19	0.0059	A	0.9563
813.8	12.29	0.1224	A	0.9563
808.9	12.36	5.918	A	0.9563
807.6	12.38	6.67	A	0.9563
797	12.55	22.59	A	0.9563
791.3	12.64	111.3	A	0.9563
790.9	12.64	2.487	A	0.9563
787.7	12.7	1.49	A	0.9563
775.7	12.89	93.99	A	0.9563
766.6	13.04	9.032	A	0.9563
764.1	13.09	12	A	0.9563
755.9	13.23	102.1	A	0.9563
755.8	13.23	67.06	A	0.9563
752.5	13.29	63.33	A	0.9563
750.2	13.33	1.796	A	0.9563
744.1	13.44	8.158	A	0.9563
741.1	13.49	5.387	A	0.9563
732.9	13.64	8.465	A	0.9563
729.4	13.71	1.16	A	0.9563
720.4	13.88	2.561	A	0.9563
716.7	13.95	0.4234	A	0.9563
712.9	14.03	6.197	A	0.9563
699.9	14.29	4.558	A	0.9563
699.4	14.3	3.002	A	0.9563
690.3	14.49	6.343	A	0.9563
687.4	14.55	5.5	A	0.9563
679.1	14.73	4.864	A	0.9563
673.8	14.84	80.99	A	0.9563
660.8	15.13	23.13	A	0.9563
659.5	15.16	0.1372	A	0.9563
644.5	15.51	11.16	A	0.9563
637.3	15.69	0.4564	A	0.9563
634.2	15.77	63.06	A	0.9563
626.7	15.96	0.2956	A	0.9563
625.7	15.98	29.4	A	0.9563
622.6	16.06	5.301	A	0.9563
619.8	16.13	1.02	A	0.9563
615.1	16.26	0.9946	A	0.9563
601	16.64	10.88	A	0.9563
597.1	16.75	4.902	A	0.9563
588.5	16.99	0.421	A	0.9563
583.7	17.13	0.8519	A	0.9563
576.3	17.35	1.174	A	0.9563
562.6	17.78	12.31	A	0.9563
548.2	18.24	13.81	A	0.9563
543.3	18.41	1.805	A	0.9563
542.9	18.42	0.0983	A	0.9563
539.9	18.52	0.5734	A	0.9563
536	18.66	0.0171	A	0.9563
533.9	18.73	0.7829	A	0.9563
524	19.08	0.5897	A	0.9563
505	19.8	0.0567	A	0.9563
500.5	19.98	1.119	A	0.9563
498.7	20.05	0.8627	A	0.9563
495.1	20.2	1.123	A	0.9563
477.5	20.94	1.249	A	0.9563
476.2	21	0.0619	A	0.9563
469.2	21.31	0.3487	A	0.9563
460.2	21.73	10.26	A	0.9563
448.4	22.3	0.669	A	0.9563
447.8	22.33	1.82	A	0.9563
431.6	23.17	1.756	A	0.9563
429.2	23.3	0.1135	A	0.9563
423.8	23.59	1.077	A	0.9563
415.4	24.07	0.5776	A	0.9563
407.5	24.54	0.17	A	0.9563
402.7	24.83	1.205	A	0.9563
392.5	25.48	1.268	A	0.9563
388.7	25.72	0.5531	A	0.9563
365.4	27.37	0.1608	A	0.9563
347.9	28.74	0.6359	A	0.9563
340.8	29.34	7.41	A	0.9563
336.2	29.75	0.0679	A	0.9563
325.3	30.74	9.195	A	0.9563
324.8	30.79	0.3268	A	0.9563
308.4	32.43	0.6787	A	0.9563
305.8	32.7	55.69	A	0.9563
291.2	34.34	1.668	A	0.9563
285.7	35.01	8.546	A	0.9563
274.8	36.39	0.0576	A	0.9563
264.9	37.75	1.841	A	0.9563
263.5	37.95	0.2112	A	0.9563
252.4	39.63	1.401	A	0.9563
226.8	44.09	1.205	A	0.9563
202.4	49.4	0.1545	A	0.9563
195.3	51.21	0.7049	A	0.9563
174.9	57.17	0.0369	A	0.9563
168.2	59.47	0.095	A	0.9563
142.6	70.14	0.9257	A	0.9563
138.4	72.26	0.2319	A	0.9563
130	76.89	0.606	A	0.9563
120	83.34	0.0454	A	0.9563
117.6	85.05	0.1589	A	0.9563
114.1	87.62	0.0276	A	0.9563
108.8	91.91	0.6205	A	0.9563
105.2	95.03	1.688	A	0.9563
75.58	132.3	1.888	A	0.9563
68.08	146.9	0.0114	A	0.9563
64.54	154.9	0.4958	A	0.9563
52.51	190.4	0.5155	A	0.9563
49.34	202.7	0.0908	A	0.9563
29.04	344.4	0.1072	A	0.9563
12.48	801.3	0.0171	A	0.9563
11.61	861.7	0.0024	A	0.9563
6.792	1472	0.0186	A	0.9563
3.87	2584	0.0026	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