NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3109	3.216	2.74	A'	0.9597
3098	3.228	0.424	A'	0.9597
3096	3.23	0.41	A'	0.9597
3096	3.23	2.47	A'	0.9597
3095	3.231	0.192	A'	0.9597
3094	3.232	0.0155	A'	0.9597
3093	3.233	0.112	A'	0.9597
3091	3.235	1.18	A'	0.9597
3085	3.242	0.121	A'	0.9597
3083	3.244	0.293	A'	0.9597
3083	3.244	0.15	A'	0.9597
3082	3.244	0.16	A'	0.9597
3082	3.245	0.33	A'	0.9597
3081	3.246	0.0137	A'	0.9597
3076	3.251	0.422	A'	0.9597
3073	3.254	0.0058	A'	0.9597
1618	6.182	11.8	A'	0.9691
1612	6.202	144	A'	0.9691
1595	6.27	53.2	A'	0.9691
1589	6.292	23.8	A'	0.9691
1575	6.348	465	A'	0.9691
1568	6.379	267	A'	0.9691
1555	6.431	87.8	A'	0.9691
1552	6.444	41.8	A'	0.9691
1536	6.511	122	A'	0.9691
1530	6.534	29.2	A'	0.9691
1515	6.6	64.6	A'	0.9691
1503	6.653	25.6	A'	0.9691
1496	6.682	54	A'	0.9691
1491	6.707	3.7	A'	0.9691
1468	6.814	36	A'	0.9691
1465	6.826	15.9	A'	0.9691
1460	6.85	21.4	A'	0.9691
1452	6.887	60.8	A'	0.9691
1433	6.977	54.1	A'	0.9691
1430	6.993	61.1	A'	0.9691
1427	7.008	17.2	A'	0.9691
1418	7.052	2.17	A'	0.9691
1412	7.083	20	A'	0.9691
1410	7.09	208	A'	0.9691
1398	7.152	46.6	A'	0.9691
1385	7.223	48.2	A'	0.9691
1382	7.238	40.9	A'	0.9691
1377	7.261	65.9	A'	0.9691
1369	7.302	44	A'	0.9691
1365	7.327	45.8	A'	0.9691
1357	7.369	221	A'	0.9691
1347	7.422	156	A'	0.9691
1327	7.536	224	A'	0.9691
1319	7.581	9.7	A'	0.9691
1297	7.713	168	A'	0.9691
1293	7.731	11	A'	0.9691
1278	7.825	45.6	A'	0.9691
1272	7.865	26.9	A'	0.9691
1255	7.967	17.9	A'	0.9691
1239	8.069	95.6	A'	0.9691
1228	8.145	6.65	A'	0.9691
1224	8.168	9.97	A'	0.9691
1214	8.238	49.3	A'	0.9691
1207	8.287	183	A'	0.9691
1195	8.369	10.4	A'	0.9691
1188	8.418	0.437	A'	0.9691
1181	8.468	5.04	A'	0.9691
1167	8.57	15.8	A'	0.9691
1160	8.62	13.7	A'	0.9691
1153	8.674	59.3	A'	0.9691
1141	8.765	10.2	A'	0.9691
1131	8.841	12.7	A'	0.9691
1085	9.217	7.23	A'	0.9691
1084	9.226	19.5	A'	0.9691
1073	9.316	50.9	A'	0.9794
1042	9.601	7	A'	0.9794
1025	9.758	19.8	A'	0.9794
997.6	10.02	0.975	A"	0.9794
996.9	10.03	0.0066	A"	0.9794
987.2	10.13	0.002	A"	0.9794
983	10.17	0.453	A"	0.9794
981.7	10.19	0.684	A'	0.9794
979.9	10.21	0.0865	A"	0.9794
974.6	10.26	508	A'	0.9794
974.1	10.27	0.225	A"	0.9794
947.2	10.56	55	A'	0.9794
939.2	10.65	58.4	A"	0.9794
924.5	10.82	0.192	A"	0.9794
916.8	10.91	28.2	A"	0.9794
909.4	11	30.9	A'	0.9794
905.3	11.05	13.7	A"	0.9794
875.5	11.42	117	A'	0.9794
870.2	11.49	43.3	A"	0.9794
852.1	11.74	16.8	A'	0.9794
840.7	11.9	0.0697	A"	0.9794
835.7	11.97	8.3	A"	0.9794
828.2	12.07	22.3	A'	0.9794
823.1	12.15	45.7	A"	0.9794
802.1	12.47	39	A'	0.9794
796.9	12.55	1.96	A"	0.9794
785.2	12.74	0.56	A"	0.9794
759.2	13.17	9.01	A'	0.9794
757.7	13.2	4.61	A"	0.9794
753.4	13.27	5.62	A'	0.9794
744.9	13.42	0.96	A"	0.9794
736	13.59	10.1	A'	0.9794
729.4	13.71	0.0209	A"	0.9794
722.9	13.83	0.326	A"	0.9794
702.3	14.24	17.4	A'	0.9794
693.9	14.41	9.16	A"	0.9794
685.2	14.59	0.863	A"	0.9794
681.5	14.67	10.9	A'	0.9794
648.3	15.42	0.849	A'	0.9794
645.7	15.49	0.14	A"	0.9794
637.5	15.69	7.04	A'	0.9794
630.5	15.86	0.835	A"	0.9794
617.5	16.2	1.1	A"	0.9794
616.8	16.21	29.6	A'	0.9794
606	16.5	0.923	A'	0.9794
593	16.86	2.21	A"	0.9794
586.7	17.04	0.776	A"	0.9794
570.9	17.52	6.22	A"	0.9794
563.6	17.74	11.9	A'	0.9794
557.6	17.93	0.572	A"	0.9794
556.8	17.96	5.66	A'	0.9794
531	18.83	5.12	A"	0.9794
519.8	19.24	11.2	A'	0.9794
514.9	19.42	3.31	A'	0.9794
511.6	19.54	1.15	A"	0.9794
499.8	20.01	8.38	A'	0.9794
487.3	20.52	1.22	A"	0.9794
483.7	20.67	6.35	A'	0.9794
463.4	21.58	21.7	A'	0.9794
461	21.69	0.0226	A"	0.9794
442.5	22.6	2.75	A'	0.9794
440.9	22.68	1.51	A"	0.9794
426.1	23.47	0.0304	A"	0.9794
412.7	24.23	6.71	A'	0.9794
395.7	25.27	16.4	A'	0.9794
371.8	26.9	0.13	A"	0.9794
352.2	28.39	33.5	A'	0.9794
343.5	29.11	0.545	A"	0.9794
341	29.33	3.43	A'	0.9794
330.1	30.3	0.805	A"	0.9794
323.1	30.95	0.719	A"	0.9794
288.8	34.62	1.77	A'	0.9794
285.1	35.07	0.0793	A"	0.9794
270.5	36.97	2.54	A"	0.9794
240.2	41.63	34.1	A'	0.9794
236.5	42.29	0.331	A"	0.9794
219.8	45.5	1.41	A"	0.9794
181.5	55.1	26.4	A'	0.9794
180.5	55.39	0.358	A"	0.9794
167.7	59.64	0.0733	A"	0.9794
157.8	63.37	0.0141	A"	0.9794
118.7	84.28	1.98	A"	0.9794
95.42	104.8	3.14	A"	0.9794
78.83	126.9	3.9	A"	0.9794
44.86	222.9	0.708	A"	0.9794
37.06	269.8	0.0522	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