NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3114	3.211	14.8	A'	0.9597
3099	3.227	1.97	A'	0.9597
3089	3.237	12	A'	0.9597
3085	3.242	26.4	A'	0.9597
3084	3.242	23.2	A'	0.9597
3084	3.243	23.1	A'	0.9597
3083	3.244	2.91	A'	0.9597
3075	3.252	2.31	A'	0.9597
3073	3.254	3.16	A'	0.9597
3070	3.257	0.105	A'	0.9597
3070	3.258	0.396	A'	0.9597
3069	3.258	2.18	A'	0.9597
3069	3.259	1.39	A'	0.9597
3066	3.262	4.23	A'	0.9597
3065	3.263	2.47	A'	0.9597
3064	3.264	3.61	A'	0.9597
1611	6.209	2.03	A'	0.9691
1607	6.225	10.5	A'	0.9691
1602	6.243	91.5	A'	0.9691
1591	6.285	253	A'	0.9691
1584	6.314	29	A'	0.9691
1575	6.351	10.2	A'	0.9691
1574	6.353	58.5	A'	0.9691
1563	6.399	36.7	A'	0.9691
1559	6.415	1.36	A'	0.9691
1551	6.449	21.9	A'	0.9691
1525	6.556	2.91	A'	0.9691
1511	6.618	21.4	A'	0.9691
1503	6.654	3.48	A'	0.9691
1498	6.676	0.781	A'	0.9691
1493	6.699	1.3	A'	0.9691
1476	6.773	14.8	A'	0.9691
1462	6.839	76.1	A'	0.9691
1458	6.861	7.96	A'	0.9691
1449	6.9	0.282	A'	0.9691
1443	6.932	31.3	A'	0.9691
1435	6.971	8.34	A'	0.9691
1428	7.005	23.6	A'	0.9691
1418	7.054	2.76	A'	0.9691
1411	7.087	10.6	A'	0.9691
1406	7.112	0.111	A'	0.9691
1405	7.119	0.209	A'	0.9691
1400	7.144	3.38	A'	0.9691
1388	7.204	4.15	A'	0.9691
1380	7.248	16.2	A'	0.9691
1378	7.258	11.4	A'	0.9691
1365	7.325	33.1	A'	0.9691
1361	7.349	28.2	A'	0.9691
1351	7.403	4.77	A'	0.9691
1342	7.45	50.1	A'	0.9691
1326	7.544	90	A'	0.9691
1323	7.561	9.53	A'	0.9691
1307	7.651	11.5	A'	0.9691
1297	7.707	55.5	A'	0.9691
1289	7.756	0.957	A'	0.9691
1273	7.853	46.9	A'	0.9691
1256	7.962	101	A'	0.9691
1247	8.021	5.93	A'	0.9691
1240	8.065	78.7	A'	0.9691
1224	8.171	0.738	A'	0.9691
1218	8.211	2.26	A'	0.9691
1205	8.298	47.4	A'	0.9691
1202	8.322	13.1	A'	0.9691
1189	8.409	40.1	A'	0.9691
1180	8.471	11.7	A'	0.9691
1173	8.523	1.56	A'	0.9691
1171	8.538	26.5	A'	0.9691
1157	8.646	0.298	A'	0.9691
1151	8.685	11.8	A'	0.9691
1147	8.719	6.13	A'	0.9691
1119	8.935	0.213	A'	0.9691
1091	9.167	9.26	A'	0.9691
1088	9.19	4.44	A'	0.9691
1078	9.28	2.59	A'	0.9794
1069	9.352	2.45	A'	0.9794
1046	9.556	1.26	A'	0.9794
1023	9.778	3.4	A'	0.9794
975.3	10.25	0.0364	A"	0.9794
974.1	10.27	0.127	A"	0.9794
970.1	10.31	0.0297	A"	0.9794
969.7	10.31	0.124	A"	0.9794
960.6	10.41	0.0102	A"	0.9794
949.6	10.53	2.7	A"	0.9794
947.6	10.55	3.27	A'	0.9794
921.1	10.86	0.151	A'	0.9794
916.5	10.91	0.731	A'	0.9794
916.3	10.91	20.4	A"	0.9794
906.6	11.03	78.3	A"	0.9794
900.4	11.11	0.112	A"	0.9794
884.9	11.3	9.63	A"	0.9794
881.4	11.35	0.0725	A'	0.9794
849.5	11.77	0.533	A'	0.9794
849.4	11.77	0.102	A"	0.9794
842.7	11.87	0.0194	A'	0.9794
839.6	11.91	46.4	A"	0.9794
831	12.03	6.73	A'	0.9794
814.6	12.28	1.79	A"	0.9794
806	12.41	0.0971	A'	0.9794
799.4	12.51	6.5	A"	0.9794
795.8	12.57	8.97	A"	0.9794
784.7	12.74	13.1	A"	0.9794
755.5	13.24	0.183	A"	0.9794
750.2	13.33	3.55	A"	0.9794
739.6	13.52	0.0148	A"	0.9794
735.9	13.59	1.17	A'	0.9794
730.4	13.69	5.92	A"	0.9794
719.3	13.9	5.71	A"	0.9794
711.1	14.06	0.473	A'	0.9794
698.6	14.32	0.621	A"	0.9794
689.7	14.5	0.0911	A'	0.9794
686.7	14.56	0.118	A'	0.9794
675.1	14.81	2.92	A'	0.9794
667.2	14.99	1.35	A"	0.9794
649.9	15.39	0.551	A'	0.9794
627.4	15.94	8.38	A"	0.9794
623.3	16.04	0.898	A'	0.9794
612.9	16.31	2.35	A"	0.9794
608.1	16.44	1.7	A"	0.9794
601.3	16.63	3.92	A"	0.9794
593.5	16.85	0.0197	A'	0.9794
582.4	17.17	4.52	A'	0.9794
575.7	17.37	0.388	A'	0.9794
571.1	17.51	0.788	A"	0.9794
564.9	17.7	0.0181	A"	0.9794
560.8	17.83	0.401	A'	0.9794
558.4	17.91	0.0668	A"	0.9794
552.7	18.09	0.0346	A"	0.9794
539.6	18.53	0.0663	A"	0.9794
528	18.94	0.238	A'	0.9794
526.8	18.98	0.25	A'	0.9794
518.2	19.3	0.298	A"	0.9794
514	19.45	0.482	A'	0.9794
488.5	20.47	1.12	A'	0.9794
469.6	21.3	0.0308	A"	0.9794
462.8	21.61	0.022	A"	0.9794
450	22.22	0.663	A'	0.9794
439.1	22.77	0.844	A'	0.9794
421.5	23.72	0.109	A"	0.9794
390.1	25.64	0.349	A'	0.9794
370.3	27.01	0.868	A'	0.9794
369.8	27.04	0.193	A"	0.9794
361.9	27.63	3.51	A'	0.9794
361	27.7	1.82	A"	0.9794
355.8	28.11	1.52	A"	0.9794
342.8	29.17	1.52	A"	0.9794
312.7	31.98	2.3	A"	0.9794
304.3	32.86	2.72	A'	0.9794
293.4	34.08	0.0731	A"	0.9794
293.3	34.1	0.0867	A'	0.9794
273.1	36.61	0.188	A'	0.9794
255	39.21	0.0951	A"	0.9794
251.9	39.7	2.31	A'	0.9794
247.6	40.38	0.361	A"	0.9794
204.8	48.84	0.0013	A"	0.9794
177.6	56.32	0.0067	A"	0.9794
171.5	58.31	0.0684	A"	0.9794
158.6	63.06	0.0002	A"	0.9794
112.9	88.57	0.353	A"	0.9794
90.25	110.8	0.0276	A"	0.9794
76.17	131.3	4.87	A"	0.9794
54.11	184.8	0.003	A"	0.9794
40.13	249.2	0.201	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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