NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3121	3.204	1.7	A'	0.9597
3108	3.218	0.808	A'	0.9597
3100	3.226	0.0219	A'	0.9597
3095	3.231	1.26	A'	0.9597
3094	3.232	0.721	A'	0.9597
3094	3.233	1.19	A'	0.9597
3093	3.233	0.0523	A'	0.9597
3084	3.242	0.145	A'	0.9597
3084	3.243	0.0799	A'	0.9597
3082	3.245	0.0003	A'	0.9597
3082	3.245	0.318	A'	0.9597
3081	3.246	0.0544	A'	0.9597
3081	3.246	0.0075	A'	0.9597
3075	3.252	0.251	A'	0.9597
3074	3.254	0.0598	A'	0.9597
3073	3.255	0.11	A'	0.9597
1615	6.192	15.2	A'	0.9691
1603	6.238	73.5	A'	0.9691
1596	6.266	179	A'	0.9691
1589	6.292	522	A'	0.9691
1578	6.336	266	A'	0.9691
1576	6.346	47.1	A'	0.9691
1564	6.393	10.8	A'	0.9691
1556	6.425	117	A'	0.9691
1555	6.43	17.8	A'	0.9691
1543	6.483	16.2	A'	0.9691
1526	6.553	15.2	A'	0.9691
1510	6.624	48.9	A'	0.9691
1501	6.66	24.9	A'	0.9691
1496	6.684	1.36	A'	0.9691
1490	6.709	16.2	A'	0.9691
1478	6.765	28.5	A'	0.9691
1464	6.829	38.9	A'	0.9691
1459	6.853	227	A'	0.9691
1448	6.908	26.1	A'	0.9691
1445	6.921	21.7	A'	0.9691
1436	6.964	20.5	A'	0.9691
1429	6.997	65.1	A'	0.9691
1420	7.04	3.93	A'	0.9691
1417	7.059	11.7	A'	0.9691
1409	7.096	30.1	A'	0.9691
1402	7.133	11.3	A'	0.9691
1398	7.152	32.8	A'	0.9691
1388	7.202	41.7	A'	0.9691
1386	7.212	3.33	A'	0.9691
1379	7.254	75.1	A'	0.9691
1370	7.301	56	A'	0.9691
1366	7.322	248	A'	0.9691
1362	7.345	64	A'	0.9691
1347	7.424	99.4	A'	0.9691
1336	7.488	222	A'	0.9691
1326	7.543	18.6	A'	0.9691
1308	7.643	73.1	A'	0.9691
1302	7.678	19	A'	0.9691
1287	7.767	12.3	A'	0.9691
1265	7.902	35.2	A'	0.9691
1260	7.935	183	A'	0.9691
1253	7.98	2.33	A'	0.9691
1240	8.062	106	A'	0.9691
1227	8.149	1.1	A'	0.9691
1219	8.206	4.92	A'	0.9691
1211	8.258	114	A'	0.9691
1204	8.304	6.95	A'	0.9691
1191	8.397	130	A'	0.9691
1183	8.453	12.8	A'	0.9691
1180	8.473	40	A'	0.9691
1175	8.51	42.5	A'	0.9691
1161	8.613	6.77	A'	0.9691
1154	8.664	43	A'	0.9691
1149	8.704	4.99	A'	0.9691
1119	8.937	3.37	A'	0.9691
1092	9.157	9.22	A'	0.9691
1090	9.173	49.6	A'	0.9691
1077	9.281	18.9	A'	0.9794
1070	9.342	3.76	A'	0.9794
1046	9.557	1.67	A'	0.9794
1021	9.791	9.31	A'	0.9794
1000	9.999	0.086	A"	0.9794
994.9	10.05	0.128	A"	0.9794
987.2	10.13	0.0877	A"	0.9794
984.5	10.16	0.099	A"	0.9794
980.3	10.2	0.126	A"	0.9794
970.2	10.31	5.24	A"	0.9794
956.7	10.45	4.24	A"	0.9794
945.8	10.57	7.99	A'	0.9794
933.2	10.72	70.3	A"	0.9794
926.7	10.79	16.2	A"	0.9794
921.3	10.85	0.0862	A'	0.9794
918.1	10.89	2.46	A'	0.9794
916.8	10.91	0.315	A"	0.9794
880.3	11.36	4.19	A'	0.9794
863.4	11.58	4.3	A"	0.9794
851	11.75	53.6	A"	0.9794
847	11.81	0.414	A'	0.9794
840.6	11.9	0.667	A'	0.9794
829.4	12.06	17.6	A'	0.9794
824.9	12.12	4.08	A"	0.9794
809.4	12.35	16.8	A"	0.9794
803.9	12.44	0.588	A'	0.9794
803.8	12.44	2.99	A"	0.9794
794.9	12.58	15.6	A"	0.9794
749.2	13.35	0.227	A"	0.9794
743.3	13.45	2.71	A"	0.9794
739.2	13.53	0.115	A"	0.9794
734.7	13.61	0.171	A'	0.9794
721	13.87	3.7	A"	0.9794
710	14.08	5.82	A"	0.9794
706.7	14.15	1.76	A'	0.9794
693.6	14.42	0.199	A"	0.9794
688.8	14.52	1.24	A'	0.9794
684.9	14.6	3.22	A'	0.9794
674	14.84	14.2	A'	0.9794
665.7	15.02	1.71	A"	0.9794
648.9	15.41	5.75	A'	0.9794
624.1	16.02	6.56	A'	0.9794
623.9	16.03	10.7	A"	0.9794
614.1	16.28	0.69	A"	0.9794
604.3	16.55	4.6	A"	0.9794
596.8	16.76	4.05	A"	0.9794
591.1	16.92	0.0581	A'	0.9794
580.5	17.23	14.9	A'	0.9794
573.8	17.43	1.99	A'	0.9794
569.9	17.55	0.45	A"	0.9794
565.2	17.69	0.108	A"	0.9794
559.9	17.86	0.233	A'	0.9794
555	18.02	0.146	A"	0.9794
547.8	18.25	0.0113	A"	0.9794
532.8	18.77	0.137	A"	0.9794
526.4	19	0.848	A'	0.9794
524.9	19.05	0.312	A'	0.9794
511.6	19.55	0.203	A'	0.9794
507.9	19.69	1	A"	0.9794
486.7	20.55	5.09	A'	0.9794
461.4	21.67	0.0192	A"	0.9794
454.6	22	0.0762	A"	0.9794
449	22.27	0.774	A'	0.9794
438.7	22.79	4.8	A'	0.9794
420.1	23.81	0.234	A"	0.9794
388.4	25.75	2.24	A'	0.9794
370	27.03	1.21	A"	0.9794
369.3	27.08	0.395	A'	0.9794
361.7	27.65	3.04	A'	0.9794
358.5	27.9	4.23	A"	0.9794
349.4	28.62	1.16	A"	0.9794
339.3	29.47	1.56	A"	0.9794
309.8	32.28	1.73	A"	0.9794
303.6	32.94	1.15	A'	0.9794
292.6	34.17	0.0985	A'	0.9794
286.4	34.91	0.252	A"	0.9794
272.3	36.73	0.174	A'	0.9794
253.3	39.48	0.164	A"	0.9794
250.7	39.89	3.36	A'	0.9794
246	40.66	0.639	A"	0.9794
201.8	49.55	0.0007	A"	0.9794
173.6	57.59	0.019	A"	0.9794
170.5	58.66	0.307	A"	0.9794
158.6	63.03	0.0029	A"	0.9794
112.5	88.91	0.418	A"	0.9794
90.95	109.9	0.09	A"	0.9794
74.8	133.7	8.49	A"	0.9794
53.93	185.4	0.0298	A"	0.9794
41.65	240.1	0.651	A"	0.9794

Vibrations

Note(s):

#b3lyp/6-31g* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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