NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3124	3.201	45.2	A₁	0.9597
3094	3.232	80.1	B₂	0.9597
3094	3.232	25.3	A₁	0.9597
3087	3.24	9.71	B₂	0.9597
3081	3.246	28.4	A₁	0.9597
3068	3.259	0.638	A₁	0.9597
3068	3.26	3.29	B₂	0.9597
3058	3.27	72	B₂	0.9597
3058	3.27	110	A₁	0.9597
3052	3.277	206	A₁	0.9597
3051	3.278	212	B₂	0.9597
3050	3.279	16	A₁	0.9597
3050	3.279	36.3	B₂	0.9597
3042	3.287	3.31	B₂	0.9597
3042	3.287	11.3	A₁	0.9597
3035	3.295	5.73	A₁	0.9597
3034	3.296	13.7	B₂	0.9597
3032	3.299	81.2	A₁	0.9597
3030	3.3	4.46	B₂	0.9597
3030	3.3	0.0803	A₁	0.9597
3029	3.301	1.49	B₂	0.9597
3027	3.304	8.73	A₁	0.9597
1617	6.184	8.77	A₁	0.9691
1608	6.22	0.0524	B₂	0.9691
1607	6.222	8.89	A₁	0.9691
1598	6.256	72.9	B₂	0.9691
1597	6.263	0.641	A₁	0.9691
1596	6.264	96.3	B₂	0.9691
1586	6.304	240	A₁	0.9691
1582	6.32	272	B₂	0.9691
1581	6.327	0.0971	A₁	0.9691
1571	6.364	3.24	B₂	0.9691
1569	6.374	65.6	A₁	0.9691
1564	6.392	6.38	B₂	0.9691
1563	6.396	153	A₁	0.9691
1553	6.439	0.487	B₂	0.9691
1533	6.522	0.18	A₁	0.9691
1520	6.577	0.439	A₁	0.9691
1505	6.646	3.52	A₁	0.9691
1504	6.65	2.76	B₂	0.9691
1496	6.684	32.3	B₂	0.9691
1489	6.714	0.0936	B₂	0.9691
1488	6.718	6.77	A₁	0.9691
1485	6.733	28.1	B₂	0.9691
1474	6.786	53.7	A₁	0.9691
1470	6.802	0.303	A₁	0.9691
1468	6.81	4.26	B₂	0.9691
1464	6.83	7	B₂	0.9691
1452	6.888	72.7	A₁	0.9691
1447	6.91	0.0028	B₂	0.9691
1447	6.913	5.81	A₁	0.9691
1439	6.948	42.9	A₁	0.9691
1435	6.967	5.94	A₁	0.9691
1430	6.995	98.9	B₂	0.9691
1423	7.026	14.1	B₂	0.9691
1411	7.087	13.2	B₂	0.9691
1404	7.124	2.22	B₂	0.9691
1401	7.137	4.48	A₁	0.9691
1392	7.185	4.58	B₂	0.9691
1390	7.194	0.318	A₁	0.9691
1384	7.225	12.8	B₂	0.9691
1383	7.23	89.2	A₁	0.9691
1382	7.236	18.2	B₂	0.9691
1378	7.259	56.8	A₁	0.9691
1376	7.267	27.9	B₂	0.9691
1373	7.285	2.94	B₂	0.9691
1368	7.31	7.89	A₁	0.9691
1361	7.347	20.7	B₂	0.9691
1352	7.398	66.1	A₁	0.9691
1348	7.421	0.0248	A₁	0.9691
1343	7.448	56	A₁	0.9691
1340	7.464	20	B₂	0.9691
1332	7.505	249	A₁	0.9691
1323	7.556	50.1	B₂	0.9691
1314	7.612	179	A₁	0.9691
1309	7.641	197	B₂	0.9691
1307	7.652	107	A₁	0.9691
1302	7.682	280	B₂	0.9691
1289	7.758	3.64	B₂	0.9691
1281	7.804	19.1	A₁	0.9691
1279	7.821	110	B₂	0.9691
1273	7.856	114	A₁	0.9691
1273	7.857	1.94	B₂	0.9691
1270	7.877	1.45	A₁	0.9691
1265	7.906	31.8	A₁	0.9691
1260	7.937	43.8	B₂	0.9691
1259	7.943	2.66	A₁	0.9691
1255	7.969	197	B₂	0.9691
1242	8.054	204	B₂	0.9691
1215	8.233	1.59	A₁	0.9691
1211	8.256	0.852	B₂	0.9691
1205	8.3	0.784	A₁	0.9691
1191	8.393	38.9	B₂	0.9691
1183	8.453	6.76	A₁	0.9691
1174	8.515	9.29	A₁	0.9691
1171	8.541	27.1	B₂	0.9691
1165	8.581	0.931	A₁	0.9691
1165	8.587	0.932	B₂	0.9691
1159	8.63	7.79	B₂	0.9691
1155	8.656	1.13	A₁	0.9691
1141	8.762	116	B₂	0.9691
1131	8.841	0.0452	A₁	0.9691
1130	8.851	2.51	B₂	0.9691
1114	8.975	1.04	A₁	0.9691
1099	9.099	7.19	B₂	0.9691
1090	9.173	2.02	A₁	0.9691
1086	9.211	0.0748	B₂	0.9691
1080	9.255	0.829	A₁	0.9794
1069	9.351	104	B₂	0.9794
1066	9.381	8.71	A₁	0.9794
1060	9.43	0.25	B₂	0.9794
1042	9.599	25.3	B₂	0.9794
1026	9.746	1.79	A₁	0.9794
1003	9.967	48.8	B₂	0.9794
997.2	10.03	2.12	A₁	0.9794
988.4	10.12	0.649	A₁	0.9794
985.1	10.15	75	B₂	0.9794
946.5	10.57	1.06	A₁	0.9794
933.9	10.71	0.0007	B₁	0.9794
931.6	10.73	0	A₂	0.9794
930.8	10.74	0.198	B₁	0.9794
927	10.79	0	A₂	0.9794
914	10.94	10	B₂	0.9794
912.1	10.96	0	B₁	0.9794
911.9	10.97	0	A₂	0.9794
906.4	11.03	2.26	A₁	0.9794
898.7	11.13	6.61	B₁	0.9794
894.7	11.18	0	A₂	0.9794
874.5	11.44	2.76	B₂	0.9794
865.5	11.55	55.8	B₁	0.9794
853.6	11.72	0.0378	A₁	0.9794
849.7	11.77	0.164	B₂	0.9794
843.9	11.85	6.28	B₁	0.9794
839.9	11.91	0	A₂	0.9794
834.7	11.98	77.6	B₁	0.9794
834.5	11.98	0	A₂	0.9794
831.7	12.02	0.0153	A₁	0.9794
827.5	12.08	0.148	B₂	0.9794
815.8	12.26	10.2	B₁	0.9794
815.7	12.26	0	A₂	0.9794
799.4	12.51	0.867	A₁	0.9794
793.5	12.6	0	A₂	0.9794
793	12.61	8.29	B₁	0.9794
790.8	12.65	0.966	B₂	0.9794
781.6	12.79	31.5	B₁	0.9794
773.5	12.93	2.31	B₂	0.9794
771.9	12.96	2.01	A₁	0.9794
770.8	12.97	0	A₂	0.9794
764.3	13.08	0.552	B₁	0.9794
746.4	13.4	0	A₂	0.9794
744.8	13.43	0.144	B₁	0.9794
743.9	13.44	0	A₂	0.9794
741.5	13.49	51.3	B₁	0.9794
735.7	13.59	0.413	B₁	0.9794
735.5	13.6	0	A₂	0.9794
733.6	13.63	0	A₂	0.9794
729.1	13.71	0.124	A₁	0.9794
725.8	13.78	0.0003	B₂	0.9794
721.1	13.87	1.46	B₁	0.9794
706.5	14.16	0.671	B₁	0.9794
689.9	14.49	0	A₂	0.9794
686.7	14.56	0.0043	B₂	0.9794
684.8	14.6	4.29	A₁	0.9794
682.5	14.65	0.781	B₁	0.9794
675.1	14.81	5.26	B₁	0.9794
664.9	15.04	0	A₂	0.9794
662.6	15.09	11.7	B₂	0.9794
649.4	15.4	2.69	B₂	0.9794
647.3	15.45	6.24	A₁	0.9794
642.2	15.57	4.33	A₁	0.9794
635.7	15.73	0.871	A₁	0.9794
633.8	15.78	0	A₂	0.9794
625	16	4.35	B₁	0.9794
618.6	16.17	0.0117	B₂	0.9794
615.3	16.25	0.0529	A₁	0.9794
601.7	16.62	0	A₂	0.9794
601.3	16.63	0.194	A₁	0.9794
601.2	16.63	1.86	B₁	0.9794
598.2	16.72	0.58	B₁	0.9794
595.1	16.8	0	A₂	0.9794
592.5	16.88	10.8	B₂	0.9794
589.1	16.98	0.844	B₁	0.9794
589	16.98	0	A₂	0.9794
578.6	17.28	0.16	A₁	0.9794
568	17.61	3.15	B₂	0.9794
566.3	17.66	3.13	B₁	0.9794
562.5	17.78	0	A₂	0.9794
562.2	17.79	0.868	B₂	0.9794
560.2	17.85	0	A₂	0.9794
559.2	17.88	0.0317	B₁	0.9794
540.5	18.5	8.03	A₁	0.9794
536.7	18.63	0.647	B₂	0.9794
536.6	18.63	0	A₂	0.9794
535.1	18.69	1.78	B₁	0.9794
531.2	18.83	0.659	B₂	0.9794
494.2	20.23	0.244	B₂	0.9794
485.8	20.59	1.25	A₁	0.9794
479	20.88	0.989	B₁	0.9794
472.3	21.17	0.222	B₂	0.9794
465.2	21.49	0	A₂	0.9794
460.3	21.72	3.85	B₁	0.9794
454.2	22.02	8.71	A₁	0.9794
448.9	22.28	0	B₁	0.9794
443.6	22.54	0	A₂	0.9794
434.5	23.02	10.4	A₁	0.9794
422.5	23.67	0.0693	B₂	0.9794
416.8	23.99	0.0037	B₁	0.9794
409.7	24.41	1.42	A₁	0.9794
393.3	25.43	0	A₂	0.9794
389	25.7	0.0001	B₁	0.9794
380	26.32	3.35	B₂	0.9794
379.2	26.37	0.0746	B₁	0.9794
374.5	26.7	0	A₂	0.9794
365.4	27.37	0	A₂	0.9794
364.7	27.42	3.09	A₁	0.9794
363.6	27.51	0.0375	B₁	0.9794
355	28.17	0.0715	B₁	0.9794
321.3	31.13	0	A₂	0.9794
313.7	31.88	21.3	B₂	0.9794
304.5	32.84	0	A₂	0.9794
298.4	33.52	3.88	B₂	0.9794
295.4	33.85	1.1	A₁	0.9794
273.8	36.52	0.166	B₁	0.9794
266.4	37.54	1.86	A₁	0.9794
261.7	38.21	0.19	B₁	0.9794
245	40.82	0	A₂	0.9794
233.5	42.83	0.403	A₁	0.9794
232.3	43.05	0.457	B₁	0.9794
220.3	45.39	0	A₂	0.9794
213.7	46.79	1.27	B₁	0.9794
207.1	48.28	0.355	B₂	0.9794
178.8	55.91	0	A₂	0.9794
178.8	55.94	11.5	B₂	0.9794
169.2	59.11	0.232	B₁	0.9794
156.3	63.98	0.634	A₁	0.9794
141.5	70.65	0.271	B₁	0.9794
130.5	76.62	0	A₂	0.9794
111.2	89.92	0.0084	B₁	0.9794
107.6	92.96	0	A₂	0.9794
76.48	130.8	0.0028	B₁	0.9794
65.32	153.1	0	A₂	0.9794
55.6	179.9	0.178	B₁	0.9794
47.25	211.6	0	A₂	0.9794
45.51	219.7	0.188	B₁	0.9794
26.95	371	0.0784	B₁	0.9794
11.44	874	0	A₂	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