NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3130	3.195	18.2	A₁	0.9597
3130	3.195	98.9	B₂	0.9597
3125	3.2	41.9	A₁	0.9597
3123	3.202	12.5	A₁	0.9597
3123	3.202	8.96	B₂	0.9597
3119	3.206	11.8	B₂	0.9597
3118	3.207	4.8	A₁	0.9597
3117	3.208	18.6	B₂	0.9597
3113	3.212	10.1	A₁	0.9597
3105	3.22	4.52	A₁	0.9597
3105	3.221	3.56	B₂	0.9597
3102	3.224	5.41	B₂	0.9597
3100	3.226	2.29	A₁	0.9597
3099	3.227	7.89	B₂	0.9597
3097	3.229	9.83	A₁	0.9597
3096	3.23	1.29	A₁	0.9597
3095	3.231	0.615	B₂	0.9597
3093	3.233	0.53	B₂	0.9597
3085	3.241	13.5	A₁	0.9597
3085	3.242	13.2	A₁	0.9597
3085	3.242	36.6	B₂	0.9597
3074	3.254	2.76	B₂	0.9597
3073	3.254	1.19	A₁	0.9597
3073	3.254	0.683	B₂	0.9597
1615	6.192	3.59	B₂	0.9691
1611	6.209	2.86	A₁	0.9691
1610	6.21	7.21	B₂	0.9691
1600	6.25	71.9	A₁	0.9691
1600	6.251	18.4	B₂	0.9691
1592	6.282	201	A₁	0.9691
1590	6.289	212	B₂	0.9691
1582	6.323	8.66	A₁	0.9691
1576	6.346	251	B₂	0.9691
1574	6.352	436	A₁	0.9691
1568	6.376	359	B₂	0.9691
1558	6.42	0.328	A₁	0.9691
1553	6.44	87.9	B₂	0.9691
1545	6.471	3.51	A₁	0.9691
1544	6.475	3.4	A₁	0.9691
1540	6.492	21.6	B₂	0.9691
1540	6.493	6	A₁	0.9691
1531	6.53	18.3	B₂	0.9691
1524	6.562	1.07	A₁	0.9691
1500	6.666	17.1	B₂	0.9691
1491	6.706	45.9	B₂	0.9691
1488	6.72	19.2	A₁	0.9691
1484	6.74	0.0718	A₁	0.9691
1481	6.754	0.115	B₂	0.9691
1470	6.803	17.7	B₂	0.9691
1469	6.807	0.0752	A₁	0.9691
1453	6.884	14.6	B₂	0.9691
1450	6.895	7.72	A₁	0.9691
1446	6.915	5.48	A₁	0.9691
1446	6.917	98.6	B₂	0.9691
1441	6.94	6.04	A₁	0.9691
1421	7.038	119	B₂	0.9691
1414	7.072	16.1	A₁	0.9691
1412	7.081	0.0248	B₂	0.9691
1412	7.083	9.4	B₂	0.9691
1411	7.087	1.76	A₁	0.9691
1393	7.178	22.2	A₁	0.9691
1385	7.219	0.148	B₂	0.9691
1372	7.288	4.59	B₂	0.9691
1371	7.292	11.2	A₁	0.9691
1364	7.332	13.8	B₂	0.9691
1363	7.339	0.76	A₁	0.9691
1357	7.371	0.0033	A₁	0.9691
1349	7.411	0.0121	B₂	0.9691
1347	7.421	104	A₁	0.9691
1347	7.424	74	A₁	0.9691
1347	7.425	0.054	B₂	0.9691
1338	7.475	9.66	A₁	0.9691
1337	7.478	0.0501	B₂	0.9691
1335	7.49	274	B₂	0.9691
1331	7.515	157	A₁	0.9691
1327	7.537	62	A₁	0.9691
1322	7.566	591	B₂	0.9691
1317	7.591	1.06	A₁	0.9691
1306	7.658	25	B₂	0.9691
1301	7.688	82.3	A₁	0.9691
1288	7.765	21.5	B₂	0.9691
1287	7.77	90.8	A₁	0.9691
1276	7.839	111	B₂	0.9691
1273	7.855	23.2	A₁	0.9691
1267	7.893	9.16	A₁	0.9691
1262	7.924	358	B₂	0.9691
1253	7.982	14.3	A₁	0.9691
1252	7.989	3.14	B₂	0.9691
1246	8.026	82.7	B₂	0.9691
1242	8.051	177	A₁	0.9691
1240	8.067	114	A₁	0.9691
1229	8.134	21.6	A₁	0.9691
1204	8.305	12.7	B₂	0.9691
1204	8.307	6.96	A₁	0.9691
1198	8.351	2.19	B₂	0.9691
1178	8.491	25.3	B₂	0.9691
1176	8.501	5.88	A₁	0.9691
1174	8.517	0.834	A₁	0.9691
1161	8.612	3.39	B₂	0.9691
1158	8.634	11.9	A₁	0.9691
1156	8.647	0.56	B₂	0.9691
1144	8.742	0.253	B₂	0.9691
1143	8.751	1.16	A₁	0.9691
1133	8.824	4.14	A₁	0.9691
1108	9.025	37.2	B₂	0.9691
1097	9.118	7.28	A₁	0.9691
1091	9.162	4.16	B₂	0.9691
1086	9.211	99.7	B₂	0.9691
1080	9.262	4.54	A₁	0.9794
1068	9.366	0.0022	B₂	0.9794
1065	9.387	0.432	A₁	0.9794
1061	9.423	2.36	A₁	0.9794
1048	9.538	8.42	A₁	0.9794
1046	9.563	95.9	B₂	0.9794
1002	9.979	1	B₂	0.9794
998.7	10.01	2	A₁	0.9794
985.9	10.14	0.0028	B₂	0.9794
978.7	10.22	0	A₂	0.9794
976.4	10.24	0.0243	B₁	0.9794
976.2	10.24	0	A₂	0.9794
955.8	10.46	10.9	A₁	0.9794
947.1	10.56	0.318	B₁	0.9794
943.2	10.6	159	B₂	0.9794
943.1	10.6	0.0157	B₁	0.9794
942.8	10.61	0	A₂	0.9794
932.8	10.72	0	A₂	0.9794
932.7	10.72	0.0707	B₁	0.9794
928.3	10.77	0.22	A₁	0.9794
920.7	10.86	0.635	B₁	0.9794
918.6	10.89	0	A₂	0.9794
907.2	11.02	0	A₂	0.9794
905.7	11.04	0.0023	B₁	0.9794
892.7	11.2	23.9	B₂	0.9794
877.2	11.4	3.93	A₁	0.9794
852.5	11.73	0	A₂	0.9794
852.2	11.73	0.121	B₁	0.9794
849.8	11.77	152	B₂	0.9794
849.7	11.77	0	A₂	0.9794
839	11.92	0.934	A₁	0.9794
826.7	12.1	0.31	B₂	0.9794
819.2	12.21	21.7	B₁	0.9794
814.2	12.28	0	A₂	0.9794
810	12.35	0	A₂	0.9794
806.2	12.4	91.5	B₁	0.9794
804.7	12.43	0	A₂	0.9794
801.8	12.47	4.04	B₁	0.9794
775.8	12.89	157	B₂	0.9794
771	12.97	1.65	B₂	0.9794
764.5	13.08	8.13	A₁	0.9794
758.8	13.18	0	A₂	0.9794
758.6	13.18	41	B₁	0.9794
756.7	13.22	125	B₁	0.9794
756.7	13.22	0.0415	A₁	0.9794
750.8	13.32	0	A₂	0.9794
741.4	13.49	0	A₂	0.9794
740	13.51	0.527	B₁	0.9794
738.2	13.55	632	B₂	0.9794
713.5	14.02	0.0029	B₁	0.9794
712.1	14.04	0	A₂	0.9794
712	14.04	2.17	B₂	0.9794
711.8	14.05	6.28	A₁	0.9794
710.6	14.07	6.65	B₁	0.9794
709.5	14.09	0	A₂	0.9794
699	14.31	0.0079	B₁	0.9794
697.9	14.33	0	A₂	0.9794
670.8	14.91	0.0033	B₂	0.9794
669.2	14.94	19.5	A₁	0.9794
661.6	15.11	0	A₂	0.9794
660.7	15.14	1.26	A₁	0.9794
657.5	15.21	97	B₂	0.9794
642.5	15.56	0	A₂	0.9794
638	15.67	0.168	B₁	0.9794
635.3	15.74	10.4	A₁	0.9794
625.2	16	174	B₂	0.9794
616.8	16.21	0.187	B₁	0.9794
616	16.23	0	A₂	0.9794
609.3	16.41	0	A₂	0.9794
608.3	16.44	7.05	A₁	0.9794
605.7	16.51	0.0019	B₁	0.9794
605.4	16.52	1.97	B₂	0.9794
598.2	16.72	0.0712	B₁	0.9794
598.1	16.72	96.8	B₂	0.9794
579.8	17.25	0	A₂	0.9794
577.8	17.31	0.0577	B₂	0.9794
567.3	17.63	2.31	A₁	0.9794
565.5	17.68	26.1	B₂	0.9794
563.8	17.74	0.0028	B₁	0.9794
562.6	17.77	0	A₂	0.9794
559.4	17.88	0.218	A₁	0.9794
546.5	18.3	1.31	A₁	0.9794
537.2	18.62	97.5	B₂	0.9794
531.4	18.82	0.0047	B₁	0.9794
525.1	19.04	0	A₂	0.9794
506.8	19.73	0.133	A₁	0.9794
505.7	19.77	4.09	B₂	0.9794
497.8	20.09	0	A₂	0.9794
493.2	20.28	0.0347	B₁	0.9794
484.9	20.62	0	A₂	0.9794
477.9	20.92	0.0623	B₁	0.9794
470.3	21.26	0	A₂	0.9794
466.3	21.45	0.383	A₁	0.9794
461.9	21.65	0	A₂	0.9794
461.7	21.66	0.477	B₁	0.9794
454.5	22	0.189	B₂	0.9794
443.1	22.57	8.77	B₁	0.9794
428.9	23.32	1.21	A₁	0.9794
419.2	23.86	12.8	B₂	0.9794
396	25.25	7.41	B₂	0.9794
393.3	25.43	4.57	A₁	0.9794
391	25.58	0.009	B₁	0.9794
387	25.84	36.1	B₂	0.9794
386.2	25.89	0	A₂	0.9794
383	26.11	0.0614	A₁	0.9794
362	27.62	0	A₂	0.9794
334.5	29.9	0	A₂	0.9794
331.3	30.19	0.0253	B₁	0.9794
322.1	31.05	0.259	A₁	0.9794
316.3	31.61	3.7	B₂	0.9794
300	33.34	0.0913	B₁	0.9794
298.4	33.51	0	A₂	0.9794
297.9	33.56	0.0472	B₁	0.9794
293.7	34.05	0	A₂	0.9794
261.4	38.26	1.86	B₁	0.9794
253.1	39.51	0	A₂	0.9794
251.9	39.7	0.0717	B₁	0.9794
234.5	42.65	0.0466	A₁	0.9794
229.6	43.56	0.0588	B₂	0.9794
227.8	43.9	0.124	A₁	0.9794
173.2	57.73	0.0006	B₁	0.9794
172.4	58.02	0	A₂	0.9794
159.2	62.81	16.1	B₂	0.9794
141.9	70.49	2.74	B₁	0.9794
137.7	72.64	0.0929	A₁	0.9794
124.5	80.3	0.0136	B₁	0.9794
123.2	81.17	0	A₂	0.9794
77.25	129.4	2.47	B₁	0.9794
75.63	132.2	0	A₂	0.9794
71.88	139.1	0	A₂	0.9794
71.84	139.2	0.0008	B₁	0.9794
56.34	177.5	192	B₂	0.9794
36.72	272.3	0	A₂	0.9794
36.58	273.4	0.0017	B₁	0.9794
35.38	282.6	0	A₂	0.9794
19.49	513.2	0.259	B₁	0.9794
15.76	634.5	0.0001	B₁	0.9794
13.62	734.2	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