NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3136	3.189	52.4	A₁	0.9595
3132	3.192	59.5	A₁	0.9595
3131	3.194	83.2	B₂	0.9595
3130	3.195	0.0021	A₁	0.9595
3129	3.196	9.56	B₂	0.9595
3122	3.203	15.9	A₁	0.9595
3121	3.204	12.9	B₂	0.9595
3121	3.204	0.541	A₁	0.9595
3112	3.214	9.54	B₂	0.9595
3110	3.215	3.93	B₂	0.9595
3108	3.217	0.118	A₁	0.9595
3107	3.219	8.83	B₂	0.9595
3104	3.221	8.79	A₁	0.9595
3100	3.225	7.7	B₂	0.9595
3099	3.227	0.006	A₁	0.9595
3098	3.228	1.43	B₂	0.9595
3088	3.238	9.13	A₁	0.9595
3088	3.238	27	B₂	0.9595
3084	3.242	27.6	A₁	0.9595
3083	3.244	5	B₂	0.9595
3075	3.252	2.26	A₁	0.9595
3075	3.252	0.863	B₂	0.9595
1589	6.292	6.06	B₂	0.9523
1587	6.299	0.256	A₁	0.9523
1580	6.329	293	B₂	0.9523
1577	6.341	0.658	A₁	0.9523
1567	6.384	34.7	B₂	0.9523
1564	6.395	81.8	A₁	0.9523
1563	6.397	24.7	B₂	0.9523
1557	6.421	93.6	A₁	0.9523
1551	6.448	276	A₁	0.9523
1550	6.452	419	B₂	0.9523
1537	6.506	9.56	B₂	0.9523
1534	6.518	0.764	A₁	0.9523
1524	6.56	4.17	B₂	0.9523
1522	6.569	9.49	A₁	0.9523
1517	6.592	0.899	A₁	0.9523
1515	6.602	0.657	A₁	0.9523
1506	6.638	13.8	B₂	0.9523
1487	6.725	4.33	A₁	0.9523
1481	6.754	120	B₂	0.9523
1476	6.775	24.5	B₂	0.9523
1471	6.798	5.49	A₁	0.9523
1463	6.836	16.3	B₂	0.9523
1458	6.86	80.4	B₂	0.9523
1450	6.899	29.5	A₁	0.9523
1448	6.905	76.8	B₂	0.9523
1437	6.957	15.3	A₁	0.9523
1430	6.995	29.5	B₂	0.9523
1428	7.005	1.62	A₁	0.9523
1417	7.058	12.6	B₂	0.9523
1410	7.09	0.0398	A₁	0.9523
1406	7.114	1.29	B₂	0.9523
1391	7.187	7.19	A₁	0.9523
1384	7.224	38.9	A₁	0.9523
1379	7.252	6.1	B₂	0.9523
1371	7.294	2.99	B₂	0.9523
1359	7.361	25	A₁	0.9523
1353	7.39	2.11	B₂	0.9523
1353	7.392	15.1	A₁	0.9523
1346	7.431	48.9	A₁	0.9523
1341	7.459	22.3	B₂	0.9523
1334	7.497	15.1	A₁	0.9523
1332	7.51	2.64	A₁	0.9523
1329	7.522	154	B₂	0.9523
1325	7.545	6.01	A₁	0.9523
1325	7.546	3.69	B₂	0.9523
1322	7.562	11.8	A₁	0.9523
1315	7.603	156	B₂	0.9523
1311	7.625	44.8	B₂	0.9523
1305	7.664	105	A₁	0.9523
1292	7.738	69	B₂	0.9523
1287	7.768	174	A₁	0.9523
1281	7.809	7.88	A₁	0.9523
1268	7.888	12.9	A₁	0.9523
1265	7.907	686	A₁	0.9523
1263	7.916	14.3	B₂	0.9523
1258	7.948	25.5	B₂	0.9523
1248	8.01	3.71	A₁	0.9523
1240	8.068	72.8	B₂	0.9523
1238	8.077	0.0651	A₁	0.9523
1231	8.121	57.8	B₂	0.9523
1229	8.135	8.68	A₁	0.9523
1223	8.175	145	A₁	0.9523
1205	8.299	59.5	B₂	0.9523
1194	8.376	109	B₂	0.9523
1193	8.385	22.8	A₁	0.9523
1186	8.429	2.58	A₁	0.9523
1186	8.43	79.3	B₂	0.9523
1173	8.524	72.7	B₂	0.9523
1163	8.595	2.59	B₂	0.9523
1158	8.632	0.921	A₁	0.9523
1134	8.819	11.2	A₁	0.9523
1131	8.842	14.4	A₁	0.9523
1118	8.943	21.4	B₂	0.9523
1101	9.079	5.69	B₂	0.9523
1090	9.172	25.8	B₂	0.9523
1087	9.202	43.5	A₁	0.9523
1074	9.314	4.84	A₁	0.9523
1067	9.372	58.9	B₂	0.9523
1062	9.418	12	B₂	0.9563
1051	9.514	33.1	A₁	0.9563
1043	9.584	57.2	A₁	0.9563
1036	9.657	24	B₂	0.9563
1007	9.926	0.383	B₂	0.9563
999.3	10.01	0.0195	B₁	0.9563
999.1	10.01	0	A₂	0.9563
993.7	10.06	0.69	B₂	0.9563
989.9	10.1	0.0904	B₁	0.9563
988.8	10.11	1.34	A₁	0.9563
983.9	10.16	0	A₂	0.9563
970	10.31	0.201	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	0.799	B₁	0.9563
942.9	10.61	0	A₂	0.9563
940	10.64	9.59	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	4.81	B₂	0.9563
896.3	11.16	0	A₂	0.9563
867.9	11.52	21.1	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	A₁	0.9563
837.3	11.94	12.8	B₂	0.9563
833.3	12	6.52	A₁	0.9563
831.9	12.02	0	A₂	0.9563
826.8	12.1	12.8	B₁	0.9563
820.8	12.18	0	A₂	0.9563
817.3	12.24	0	A₂	0.9563
814.3	12.28	46.8	B₁	0.9563
806	12.41	0.798	B₂	0.9563
793.6	12.6	66.3	B₁	0.9563
786.7	12.71	0	A₂	0.9563
774.5	12.91	1.8	B₂	0.9563
768.2	13.02	0	A₂	0.9563
767	13.04	21.4	B₁	0.9563
762.2	13.12	176	B₁	0.9563
761.5	13.13	32.8	A₁	0.9563
754	13.26	0	A₂	0.9563
743.9	13.44	3.23	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	0.288	B₁	0.9563
723.7	13.82	20	B₁	0.9563
719.2	13.9	13.8	B₂	0.9563
711.6	14.05	0	A₂	0.9563
700.7	14.27	8.41	A₁	0.9563
680.8	14.69	0.148	B₁	0.9563
676.9	14.77	9.66	B₂	0.9563
668.6	14.96	1.88	A₁	0.9563
664.6	15.05	0	A₂	0.9563
661.8	15.11	0	A₂	0.9563
654.3	15.28	38	B₂	0.9563
639.6	15.63	13.6	A₁	0.9563
625.5	15.99	15.9	B₂	0.9563
625.2	15.99	0.0966	B₁	0.9563
616	16.23	0	A₂	0.9563
615.8	16.24	3.51	A₁	0.9563
615.2	16.25	0.0128	B₂	0.9563
611.6	16.35	7.81	B₂	0.9563
604	16.56	0.272	B₁	0.9563
603.8	16.56	0	A₂	0.9563
572.8	17.46	0	A₂	0.9563
571.9	17.49	1.2	B₂	0.9563
570.2	17.54	8.52	A₁	0.9563
566.7	17.65	0.345	B₁	0.9563
548.3	18.24	2.29	A₁	0.9563
548	18.25	0.0302	B₂	0.9563
542.9	18.42	0	A₂	0.9563
538	18.59	1.67	B₁	0.9563
535.1	18.69	0.545	B₂	0.9563
522.8	19.13	0.206	B₁	0.9563
514	19.45	0.0117	A₁	0.9563
491.6	20.34	3.42	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	0.353	B₂	0.9563
464.4	21.53	0.374	B₁	0.9563
459	21.78	0	A₂	0.9563
453.8	22.04	1.33	A₁	0.9563
443.9	22.53	7.09	B₁	0.9563
435.5	22.96	1.39	B₂	0.9563
400.2	24.99	3.04	B₂	0.9563
389.1	25.7	2.96	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	0.431	A₁	0.9563
331.4	30.18	0	A₂	0.9563
316.6	31.58	0.502	B₁	0.9563
313.4	31.91	0.881	A₁	0.9563
296	33.78	0	A₂	0.9563
295.1	33.88	1.25	B₂	0.9563
291.1	34.35	0.0328	B₁	0.9563
279.7	35.75	2.18	A₁	0.9563
272.7	36.68	0.822	B₁	0.9563
259.9	38.48	0	A₂	0.9563
257.1	38.9	2.51	B₁	0.9563
229.7	43.54	0.0177	A₁	0.9563
221.9	45.06	6.61	B₂	0.9563
200.6	49.84	0	A₂	0.9563
191.2	52.31	0.385	B₂	0.9563
167.9	59.54	0.887	B₁	0.9563
137.8	72.58	5.11	A₁	0.9563
137	72.99	0	A₂	0.9563
132.3	75.61	1.15	B₁	0.9563
119.4	83.73	0	A₂	0.9563
109.1	91.68	0.0273	B₁	0.9563
78.37	127.6	3.52	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	0.324	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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