NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3149	3.175	17.7	A	0.9595
3121	3.204	57.8	A	0.9595
3120	3.205	96.6	A	0.9595
3118	3.208	47.2	A	0.9595
3116	3.209	1.21	A	0.9595
3114	3.211	35.6	A	0.9595
3111	3.214	13.6	A	0.9595
3104	3.221	9.28	A	0.9595
3100	3.226	4.26	A	0.9595
3098	3.227	1.13	A	0.9595
3098	3.228	13.2	A	0.9595
3095	3.231	3.1	A	0.9595
3094	3.232	2.19	A	0.9595
3092	3.234	5.29	A	0.9595
3086	3.24	2.24	A	0.9595
3075	3.252	44.2	A	0.9595
3066	3.262	33.9	A	0.9595
3065	3.263	59.8	A	0.9595
3064	3.264	12.1	A	0.9595
3064	3.264	20.8	A	0.9595
3063	3.264	0.863	A	0.9595
3059	3.269	0.62	A	0.9595
1589	6.294	1.22	A	0.9523
1584	6.312	0.452	A	0.9523
1582	6.32	3.78	A	0.9523
1578	6.337	5.35	A	0.9523
1577	6.342	8.73	A	0.9523
1576	6.345	0.155	A	0.9523
1575	6.348	17.7	A	0.9523
1574	6.352	14.6	A	0.9523
1569	6.373	4.32	A	0.9523
1568	6.376	6.36	A	0.9523
1564	6.393	2.51	A	0.9523
1561	6.405	2.22	A	0.9523
1556	6.428	0.326	A	0.9523
1545	6.474	0.877	A	0.9523
1528	6.546	5.1	A	0.9523
1524	6.562	1.76	A	0.9523
1512	6.615	5.23	A	0.9523
1506	6.639	2.97	A	0.9523
1486	6.728	1.36	A	0.9523
1483	6.743	1.29	A	0.9523
1480	6.758	7.16	A	0.9523
1467	6.816	10.7	A	0.9523
1465	6.827	8.25	A	0.9523
1459	6.853	8.11	A	0.9523
1451	6.89	3.42	A	0.9523
1442	6.935	6.23	A	0.9523
1440	6.944	4.41	A	0.9523
1430	6.992	1.71	A	0.9523
1422	7.034	11.7	A	0.9523
1402	7.135	0.538	A	0.9523
1395	7.169	0.691	A	0.9523
1385	7.22	13.3	A	0.9523
1382	7.237	14.9	A	0.9523
1373	7.285	51.6	A	0.9523
1370	7.297	4.05	A	0.9523
1367	7.313	6.52	A	0.9523
1354	7.386	0.913	A	0.9523
1350	7.405	7.77	A	0.9523
1339	7.469	0.399	A	0.9523
1334	7.495	10.4	A	0.9523
1326	7.541	3.94	A	0.9523
1323	7.56	0.906	A	0.9523
1321	7.567	0.794	A	0.9523
1318	7.586	4.17	A	0.9523
1313	7.613	2.34	A	0.9523
1313	7.618	5.96	A	0.9523
1310	7.636	1.11	A	0.9523
1304	7.666	1.99	A	0.9523
1296	7.715	2.48	A	0.9523
1290	7.749	0.163	A	0.9523
1286	7.775	0.803	A	0.9523
1281	7.803	4.9	A	0.9523
1268	7.889	4.07	A	0.9523
1261	7.928	2.75	A	0.9523
1258	7.949	0.541	A	0.9523
1247	8.017	2.09	A	0.9523
1241	8.06	1.29	A	0.9523
1237	8.082	0.0741	A	0.9523
1234	8.103	2.03	A	0.9523
1224	8.167	0.937	A	0.9523
1220	8.198	1.8	A	0.9523
1219	8.202	0.258	A	0.9523
1214	8.238	0.0404	A	0.9523
1206	8.29	0.0011	A	0.9523
1193	8.38	1.18	A	0.9523
1185	8.438	1.8	A	0.9523
1177	8.498	1.12	A	0.9523
1172	8.536	0.102	A	0.9523
1164	8.591	0.157	A	0.9523
1137	8.797	1.54	A	0.9523
1131	8.841	0.223	A	0.9523
1124	8.895	4.49	A	0.9523
1112	8.996	1.08	A	0.9523
1109	9.02	3.44	A	0.9523
1099	9.096	1.67	A	0.9523
1095	9.131	4.2	A	0.9523
1094	9.143	2.79	A	0.9523
1089	9.183	4.2	A	0.9523
1074	9.313	0.77	A	0.9523
1060	9.431	2.77	A	0.9523
1057	9.46	0.975	A	0.9563
1040	9.616	2.36	A	0.9563
1011	9.894	0.679	A	0.9563
997.5	10.03	0.729	A	0.9563
995.6	10.04	0.411	A	0.9563
981.6	10.19	0.0032	A	0.9563
973.5	10.27	1	A	0.9563
970.5	10.3	0.111	A	0.9563
968.4	10.33	0.28	A	0.9563
966	10.35	0.209	A	0.9563
962.5	10.39	0.0318	A	0.9563
945.2	10.58	0.0762	A	0.9563
941.7	10.62	0.0417	A	0.9563
935.5	10.69	0.975	A	0.9563
925.8	10.8	0.0895	A	0.9563
894.5	11.18	0.0718	A	0.9563
892.6	11.2	0.336	A	0.9563
888	11.26	0.133	A	0.9563
884.5	11.31	0.114	A	0.9563
881.5	11.34	0.276	A	0.9563
876.3	11.41	0.0877	A	0.9563
869.2	11.5	0.5	A	0.9563
863	11.59	0.318	A	0.9563
856.8	11.67	0.539	A	0.9563
854.6	11.7	8.29	A	0.9563
834.5	11.98	0.576	A	0.9563
833.6	12	2.44	A	0.9563
831.2	12.03	0.866	A	0.9563
819.3	12.21	0.423	A	0.9563
813.1	12.3	0.0233	A	0.9563
803	12.45	23.6	A	0.9563
801.6	12.47	2.89	A	0.9563
798.6	12.52	1.22	A	0.9563
793.8	12.6	10.1	A	0.9563
778.5	12.85	158	A	0.9563
774.1	12.92	2.22	A	0.9563
772.9	12.94	1.28	A	0.9563
762.6	13.11	15.1	A	0.9563
761.4	13.13	0.629	A	0.9563
755.4	13.24	12.9	A	0.9563
750.9	13.32	71.1	A	0.9563
744.4	13.43	2.58	A	0.9563
739.4	13.52	3.68	A	0.9563
737.5	13.56	2.62	A	0.9563
732.6	13.65	10	A	0.9563
723.4	13.82	2	A	0.9563
707	14.15	1.46	A	0.9563
702.9	14.23	0.421	A	0.9563
701.2	14.26	2.46	A	0.9563
695.3	14.38	0.46	A	0.9563
675.4	14.81	0.22	A	0.9563
673	14.86	2.38	A	0.9563
661.6	15.11	0.59	A	0.9563
661.2	15.12	0.329	A	0.9563
654.3	15.28	0.208	A	0.9563
644.9	15.51	3.33	A	0.9563
643.5	15.54	0.401	A	0.9563
628.7	15.91	1.55	A	0.9563
623.2	16.05	2.52	A	0.9563
622.3	16.07	0.114	A	0.9563
620.6	16.11	0.411	A	0.9563
609.1	16.42	0.756	A	0.9563
606.1	16.5	3.37	A	0.9563
603.4	16.57	2.17	A	0.9563
579.4	17.26	5.13	A	0.9563
571.6	17.5	0.24	A	0.9563
570.6	17.52	0.258	A	0.9563
561.2	17.82	0.657	A	0.9563
551.1	18.14	2.63	A	0.9563
547.1	18.28	0.578	A	0.9563
543.8	18.39	1.36	A	0.9563
539.6	18.53	0.637	A	0.9563
535	18.69	0.0978	A	0.9563
531.8	18.8	1.12	A	0.9563
522.5	19.14	0.768	A	0.9563
510.8	19.58	4.65	A	0.9563
504.8	19.81	0.264	A	0.9563
496	20.16	0.0076	A	0.9563
476.1	21.01	0.662	A	0.9563
473.6	21.12	0.15	A	0.9563
469.7	21.29	0.191	A	0.9563
458.2	21.83	0.0639	A	0.9563
441.6	22.64	1.01	A	0.9563
440.5	22.7	0.308	A	0.9563
429.8	23.27	0.0893	A	0.9563
398.7	25.08	0.346	A	0.9563
392	25.51	0.189	A	0.9563
384	26.04	0.0039	A	0.9563
377.4	26.49	0.0741	A	0.9563
375.9	26.6	0.0132	A	0.9563
352.3	28.38	0.0617	A	0.9563
347.1	28.81	0.0061	A	0.9563
331.3	30.19	0.05	A	0.9563
315.3	31.72	0.304	A	0.9563
313.8	31.87	0.0958	A	0.9563
308.8	32.38	0.0229	A	0.9563
295.3	33.87	0.269	A	0.9563
287.7	34.76	0.266	A	0.9563
281.3	35.55	0.298	A	0.9563
278.4	35.92	1.69	A	0.9563
272.3	36.73	0.297	A	0.9563
253.5	39.45	0.0392	A	0.9563
236.7	42.25	0.0965	A	0.9563
207.7	48.14	0.0697	A	0.9563
204.5	48.9	0.605	A	0.9563
200	49.99	0.215	A	0.9563
169.1	59.14	0.0078	A	0.9563
136.3	73.38	0.449	A	0.9563
129.4	77.28	0.3	A	0.9563
125.4	79.75	0.0757	A	0.9563
113.1	88.41	0.192	A	0.9563
111.7	89.51	0.0229	A	0.9563
108.9	91.85	0.0116	A	0.9563
90.67	110.3	0.384	A	0.9563
72.5	137.9	1.25	A	0.9563
53.12	188.3	0.481	A	0.9563
30.81	324.6	0.0578	A	0.9563
14.14	707.3	0.0014	A	0.9563
9.513	1051	0.0004	A	0.9563
6.8	1471	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:

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