NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3136	3.189	52.45	A₁	0.9595
3132	3.192	59.46	A₁	0.9595
3131	3.194	83.21	B₂	0.9595
3130	3.195	0.0021	A₁	0.9595
3129	3.196	9.562	B₂	0.9595
3122	3.203	15.86	A₁	0.9595
3121	3.204	12.86	B₂	0.9595
3121	3.204	0.5409	A₁	0.9595
3112	3.214	9.538	B₂	0.9595
3110	3.215	3.928	B₂	0.9595
3108	3.217	0.1181	A₁	0.9595
3107	3.219	8.83	B₂	0.9595
3104	3.221	8.79	A₁	0.9595
3100	3.225	7.696	B₂	0.9595
3099	3.227	0.006	A₁	0.9595
3098	3.228	1.433	B₂	0.9595
3088	3.238	9.133	A₁	0.9595
3088	3.238	26.99	B₂	0.9595
3084	3.242	27.6	A₁	0.9595
3083	3.244	4.996	B₂	0.9595
3075	3.252	2.257	A₁	0.9595
3075	3.252	0.8626	B₂	0.9595
1589	6.292	6.057	B₂	0.9523
1587	6.299	0.2561	A₁	0.9523
1580	6.329	292.5	B₂	0.9523
1577	6.341	0.6576	A₁	0.9523
1567	6.384	34.7	B₂	0.9523
1564	6.395	81.84	A₁	0.9523
1563	6.397	24.69	B₂	0.9523
1557	6.421	93.57	A₁	0.9523
1551	6.448	276	A₁	0.9523
1550	6.452	419.2	B₂	0.9523
1537	6.506	9.56	B₂	0.9523
1534	6.518	0.7645	A₁	0.9523
1524	6.56	4.169	B₂	0.9523
1522	6.569	9.493	A₁	0.9523
1517	6.592	0.8986	A₁	0.9523
1515	6.602	0.6572	A₁	0.9523
1506	6.638	13.78	B₂	0.9523
1487	6.725	4.334	A₁	0.9523
1481	6.754	120	B₂	0.9523
1476	6.775	24.53	B₂	0.9523
1471	6.798	5.489	A₁	0.9523
1463	6.836	16.3	B₂	0.9523
1458	6.86	80.43	B₂	0.9523
1450	6.899	29.49	A₁	0.9523
1448	6.905	76.82	B₂	0.9523
1437	6.957	15.32	A₁	0.9523
1430	6.995	29.55	B₂	0.9523
1428	7.005	1.617	A₁	0.9523
1417	7.058	12.64	B₂	0.9523
1410	7.09	0.0398	A₁	0.9523
1406	7.114	1.293	B₂	0.9523
1391	7.187	7.186	A₁	0.9523
1384	7.224	38.91	A₁	0.9523
1379	7.252	6.102	B₂	0.9523
1371	7.294	2.993	B₂	0.9523
1359	7.361	24.99	A₁	0.9523
1353	7.39	2.108	B₂	0.9523
1353	7.392	15.07	A₁	0.9523
1346	7.431	48.9	A₁	0.9523
1341	7.459	22.29	B₂	0.9523
1334	7.497	15.13	A₁	0.9523
1332	7.51	2.644	A₁	0.9523
1329	7.522	154	B₂	0.9523
1325	7.545	6.009	A₁	0.9523
1325	7.546	3.686	B₂	0.9523
1322	7.562	11.8	A₁	0.9523
1315	7.603	155.9	B₂	0.9523
1311	7.625	44.82	B₂	0.9523
1305	7.664	105.1	A₁	0.9523
1292	7.738	69	B₂	0.9523
1287	7.768	173.6	A₁	0.9523
1281	7.809	7.876	A₁	0.9523
1268	7.888	12.87	A₁	0.9523
1265	7.907	686.4	A₁	0.9523
1263	7.916	14.31	B₂	0.9523
1258	7.948	25.52	B₂	0.9523
1248	8.01	3.709	A₁	0.9523
1240	8.068	72.85	B₂	0.9523
1238	8.077	0.0651	A₁	0.9523
1231	8.121	57.77	B₂	0.9523
1229	8.135	8.68	A₁	0.9523
1223	8.175	144.7	A₁	0.9523
1205	8.299	59.48	B₂	0.9523
1194	8.376	108.6	B₂	0.9523
1193	8.385	22.79	A₁	0.9523
1186	8.429	2.576	A₁	0.9523
1186	8.43	79.27	B₂	0.9523
1173	8.524	72.71	B₂	0.9523
1163	8.595	2.587	B₂	0.9523
1158	8.632	0.9206	A₁	0.9523
1134	8.819	11.21	A₁	0.9523
1131	8.842	14.38	A₁	0.9523
1118	8.943	21.41	B₂	0.9523
1101	9.079	5.687	B₂	0.9523
1090	9.172	25.84	B₂	0.9523
1087	9.202	43.53	A₁	0.9523
1074	9.314	4.838	A₁	0.9523
1067	9.372	58.89	B₂	0.9523
1062	9.418	12.03	B₂	0.9563
1051	9.514	33.12	A₁	0.9563
1043	9.584	57.2	A₁	0.9563
1036	9.657	24.03	B₂	0.9563
1007	9.926	0.3826	B₂	0.9563
999.3	10.01	0.0195	B₁	0.9563
999.1	10.01	0	A₂	0.9563
993.7	10.06	0.6897	B₂	0.9563
989.9	10.1	0.0904	B₁	0.9563
988.8	10.11	1.345	A₁	0.9563
983.9	10.16	0	A₂	0.9563
970	10.31	0.2014	B₁	0.9563
962.7	10.39	0	A₂	0.9563
961.8	10.4	0.0049	B₁	0.9563
956.5	10.45	0	A₂	0.9563
946.2	10.57	0.7993	B₁	0.9563
942.9	10.61	0	A₂	0.9563
940	10.64	9.587	A₁	0.9563
931.4	10.74	0.0086	A₁	0.9563
906.1	11.04	0.0418	B₁	0.9563
900.3	11.11	4.811	B₂	0.9563
896.3	11.16	0	A₂	0.9563
867.9	11.52	21.08	B₂	0.9563
861.2	11.61	0	A₂	0.9563
860.7	11.62	0.0626	B₁	0.9563
837.5	11.94	30.02	A₁	0.9563
837.3	11.94	12.85	B₂	0.9563
833.3	12	6.519	A₁	0.9563
831.9	12.02	0	A₂	0.9563
826.8	12.1	12.77	B₁	0.9563
820.8	12.18	0	A₂	0.9563
817.3	12.24	0	A₂	0.9563
814.3	12.28	46.79	B₁	0.9563
806	12.41	0.7978	B₂	0.9563
793.6	12.6	66.32	B₁	0.9563
786.7	12.71	0	A₂	0.9563
774.5	12.91	1.802	B₂	0.9563
768.2	13.02	0	A₂	0.9563
767	13.04	21.36	B₁	0.9563
762.2	13.12	175.7	B₁	0.9563
761.5	13.13	32.76	A₁	0.9563
754	13.26	0	A₂	0.9563
743.9	13.44	3.235	A₁	0.9563
740.7	13.5	0	A₂	0.9563
736	13.59	0.0021	B₁	0.9563
734.8	13.61	0	A₂	0.9563
732.1	13.66	0.2883	B₁	0.9563
723.7	13.82	19.99	B₁	0.9563
719.2	13.9	13.83	B₂	0.9563
711.6	14.05	0	A₂	0.9563
700.7	14.27	8.409	A₁	0.9563
680.8	14.69	0.1482	B₁	0.9563
676.9	14.77	9.659	B₂	0.9563
668.6	14.96	1.877	A₁	0.9563
664.6	15.05	0	A₂	0.9563
661.8	15.11	0	A₂	0.9563
654.3	15.28	37.98	B₂	0.9563
639.6	15.63	13.57	A₁	0.9563
625.5	15.99	15.87	B₂	0.9563
625.2	15.99	0.0966	B₁	0.9563
616	16.23	0	A₂	0.9563
615.8	16.24	3.507	A₁	0.9563
615.2	16.25	0.0128	B₂	0.9563
611.6	16.35	7.813	B₂	0.9563
604	16.56	0.2719	B₁	0.9563
603.8	16.56	0	A₂	0.9563
572.8	17.46	0	A₂	0.9563
571.9	17.49	1.196	B₂	0.9563
570.2	17.54	8.515	A₁	0.9563
566.7	17.65	0.3448	B₁	0.9563
548.3	18.24	2.288	A₁	0.9563
548	18.25	0.0302	B₂	0.9563
542.9	18.42	0	A₂	0.9563
538	18.59	1.669	B₁	0.9563
535.1	18.69	0.5446	B₂	0.9563
522.8	19.13	0.2063	B₁	0.9563
514	19.45	0.0117	A₁	0.9563
491.6	20.34	3.417	A₁	0.9563
487.3	20.52	0	A₂	0.9563
487.3	20.52	0.0194	B₁	0.9563
465.3	21.49	0	A₂	0.9563
464.4	21.53	0.3527	B₂	0.9563
464.4	21.53	0.3739	B₁	0.9563
459	21.78	0	A₂	0.9563
453.8	22.04	1.329	A₁	0.9563
443.9	22.53	7.089	B₁	0.9563
435.5	22.96	1.392	B₂	0.9563
400.2	24.99	3.042	B₂	0.9563
389.1	25.7	2.963	B₂	0.9563
387.1	25.83	0	A₂	0.9563
380	26.32	0.0012	A₁	0.9563
379.5	26.35	0.0242	B₁	0.9563
354.2	28.24	0	A₂	0.9563
346.3	28.88	0.4309	A₁	0.9563
331.4	30.18	0	A₂	0.9563
316.6	31.58	0.5024	B₁	0.9563
313.4	31.91	0.8815	A₁	0.9563
296	33.78	0	A₂	0.9563
295.1	33.88	1.254	B₂	0.9563
291.1	34.35	0.0328	B₁	0.9563
279.7	35.75	2.184	A₁	0.9563
272.7	36.68	0.8222	B₁	0.9563
259.9	38.48	0	A₂	0.9563
257.1	38.9	2.513	B₁	0.9563
229.7	43.54	0.0177	A₁	0.9563
221.9	45.06	6.613	B₂	0.9563
200.6	49.84	0	A₂	0.9563
191.2	52.31	0.3848	B₂	0.9563
167.9	59.54	0.8874	B₁	0.9563
137.8	72.58	5.107	A₁	0.9563
137	72.99	0	A₂	0.9563
132.3	75.61	1.152	B₁	0.9563
119.4	83.73	0	A₂	0.9563
109.1	91.68	0.0273	B₁	0.9563
78.37	127.6	3.523	B₁	0.9563
77.83	128.5	0	A₂	0.9563
74.1	135	0.0775	B₁	0.9563
39.77	251.4	0	A₂	0.9563
31.35	318.9	0	A₂	0.9563
28.37	352.5	0.3242	B₁	0.9563
15.41	649	0.0339	B₁	0.9563
11.89	840.8	0	A₂	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