NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3149	3.176	13.4	A₁	0.9595
3119	3.207	64.6	A₁	0.9595
3118	3.208	59.4	B₂	0.9595
3114	3.212	26.3	B₂	0.9595
3114	3.212	63	A₁	0.9595
3110	3.215	3.63	A₁	0.9595
3108	3.217	2.46	B₂	0.9595
3104	3.222	24.9	B₂	0.9595
3099	3.227	7.26	A₁	0.9595
3097	3.229	1.26	A₁	0.9595
3096	3.23	7.45	B₂	0.9595
3092	3.234	0.39	B₂	0.9595
3092	3.234	5.45	A₁	0.9595
3086	3.241	2.84	A₁	0.9595
3084	3.242	0.433	B₂	0.9595
3075	3.252	0.795	A₁	0.9595
3075	3.253	102	B₂	0.9595
3064	3.264	0.562	B₂	0.9595
3064	3.264	23.7	A₁	0.9595
3064	3.264	41.8	A₁	0.9595
3059	3.269	1.93	A₁	0.9595
3059	3.269	0.333	B₂	0.9595
1589	6.293	2.6	B₂	0.9523
1589	6.294	0.0572	A₁	0.9523
1580	6.327	17	A₁	0.9523
1580	6.328	0.0007	B₂	0.9523
1578	6.338	0.81	B₂	0.9523
1576	6.344	0.451	A₁	0.9523
1576	6.346	16.2	A₁	0.9523
1574	6.355	25	B₂	0.9523
1564	6.395	0.0003	A₁	0.9523
1561	6.404	1.61	B₂	0.9523
1560	6.41	0.0327	B₂	0.9523
1559	6.413	1.02	A₁	0.9523
1539	6.498	0.468	A₁	0.9523
1532	6.527	0.941	B₂	0.9523
1521	6.575	1.21	B₂	0.9523
1507	6.634	1.09	A₁	0.9523
1489	6.715	0.276	B₂	0.9523
1488	6.722	4.94	A₁	0.9523
1475	6.78	20	B₂	0.9523
1471	6.799	1.04	A₁	0.9523
1469	6.808	11.7	B₂	0.9523
1461	6.844	0.23	A₁	0.9523
1456	6.869	20.9	B₂	0.9523
1444	6.924	14.2	A₁	0.9523
1430	6.995	1.28	B₂	0.9523
1429	7	0.228	A₁	0.9523
1414	7.073	93.3	B₂	0.9523
1402	7.134	1.47	A₁	0.9523
1386	7.214	0.0018	B₂	0.9523
1373	7.282	1.3	A₁	0.9523
1372	7.286	17.4	B₂	0.9523
1352	7.395	0.0616	A₁	0.9523
1351	7.405	0.342	B₂	0.9523
1347	7.426	1.26	A₁	0.9523
1342	7.452	1.54	B₂	0.9523
1331	7.515	0.15	A₁	0.9523
1329	7.526	22.9	A₁	0.9523
1321	7.569	0.0384	B₂	0.9523
1316	7.596	2.57	A₁	0.9523
1316	7.598	0.0889	B₂	0.9523
1309	7.637	1.95	B₂	0.9523
1305	7.665	1.38	A₁	0.9523
1302	7.679	2.76	B₂	0.9523
1294	7.727	1.81	B₂	0.9523
1290	7.752	0.121	A₁	0.9523
1279	7.821	0.0106	B₂	0.9523
1272	7.86	6.64	A₁	0.9523
1269	7.881	9.47	A₁	0.9523
1264	7.913	0.331	B₂	0.9523
1250	8	2.68	A₁	0.9523
1248	8.015	1	B₂	0.9523
1240	8.067	0.749	B₂	0.9523
1233	8.109	0.696	A₁	0.9523
1231	8.12	2.35	B₂	0.9523
1227	8.153	0.195	A₁	0.9523
1219	8.2	1.63	B₂	0.9523
1201	8.329	0.605	B₂	0.9523
1192	8.39	0.381	A₁	0.9523
1185	8.441	3.67	B₂	0.9523
1182	8.46	0.531	A₁	0.9523
1176	8.504	1.57	B₂	0.9523
1153	8.673	0.152	A₁	0.9523
1150	8.695	0.0706	B₂	0.9523
1134	8.817	0.597	A₁	0.9523
1116	8.957	0.497	A₁	0.9523
1114	8.973	5.52	B₂	0.9523
1103	9.065	0.0015	B₂	0.9523
1103	9.07	5.43	A₁	0.9523
1076	9.29	0.863	A₁	0.9523
1076	9.298	0.613	B₂	0.9523
1068	9.359	1.26	A₁	0.9523
1063	9.406	2.35	B₂	0.9523
1051	9.513	0.0716	A₁	0.9563
1040	9.611	2.83	B₂	0.9563
1031	9.7	3.32	B₂	0.9563
1010	9.903	0.236	A₁	0.9563
998.5	10.01	0.513	A₁	0.9563
995.8	10.04	0.0002	A₁	0.9563
982.2	10.18	0.0309	B₁	0.9563
982.2	10.18	0	A₂	0.9563
969.6	10.31	0.109	B₁	0.9563
967.4	10.34	1.13	B₁	0.9563
966.2	10.35	0	A₂	0.9563
946.3	10.57	0	A₂	0.9563
944.3	10.59	0.601	B₁	0.9563
940.6	10.63	0.735	B₂	0.9563
931.7	10.73	0	A₂	0.9563
930.9	10.74	0.533	B₁	0.9563
888.6	11.25	1.41	B₁	0.9563
883.2	11.32	0	A₂	0.9563
882.6	11.33	1.87	B₂	0.9563
882.4	11.33	0	A₂	0.9563
864.7	11.57	0.109	A₁	0.9563
859.2	11.64	0.817	B₁	0.9563
857.3	11.66	0	A₂	0.9563
848.8	11.78	8.92	B₁	0.9563
846.6	11.81	5.15	B₂	0.9563
829.2	12.06	1.65	A₁	0.9563
821.9	12.17	7.95	B₁	0.9563
816.7	12.24	0	A₂	0.9563
815	12.27	0.857	B₁	0.9563
813.9	12.29	0.063	A₁	0.9563
807.2	12.39	0	A₂	0.9563
796.1	12.56	91.2	B₁	0.9563
775	12.9	0	A₂	0.9563
774	12.92	1.06	B₂	0.9563
768.4	13.01	35.7	B₁	0.9563
755.4	13.24	6.72	B₁	0.9563
754.8	13.25	0.609	A₁	0.9563
751.9	13.3	162	B₁	0.9563
751.4	13.31	0	A₂	0.9563
742.7	13.47	7.5	B₂	0.9563
739.2	13.53	0	A₂	0.9563
735.6	13.59	1.57	B₁	0.9563
729.3	13.71	0.43	B₂	0.9563
722.6	13.84	0	A₂	0.9563
718.4	13.92	2.62	B₁	0.9563
698.6	14.31	0.0107	A₁	0.9563
698.2	14.32	4.67	B₁	0.9563
688.8	14.52	0	A₂	0.9563
685.8	14.58	0.0005	A₁	0.9563
648.2	15.43	11.5	B₂	0.9563
638.8	15.66	0	A₂	0.9563
634.7	15.76	0.296	A₁	0.9563
634.5	15.76	0.883	B₂	0.9563
628.3	15.92	0.202	A₁	0.9563
625.7	15.98	0.0952	A₁	0.9563
619.1	16.15	0.358	B₁	0.9563
618.4	16.17	2.3	B₂	0.9563
614.7	16.27	0.736	B₁	0.9563
606.6	16.49	0	A₂	0.9563
572.6	17.47	7.76	B₂	0.9563
570.9	17.52	3.47	B₁	0.9563
570	17.54	0	A₂	0.9563
566.2	17.66	0.247	B₁	0.9563
550	18.18	17.3	B₂	0.9563
546.4	18.3	0	A₂	0.9563
536.9	18.63	0	B₂	0.9563
524.2	19.08	0.0005	A₁	0.9563
518.6	19.28	0.0436	B₁	0.9563
516.1	19.38	0.161	A₁	0.9563
504.8	19.81	0	A₂	0.9563
498	20.08	3.37	B₂	0.9563
495.9	20.16	0.731	B₁	0.9563
473.2	21.13	0	A₂	0.9563
457.8	21.84	0.453	B₁	0.9563
450.7	22.19	0.811	A₁	0.9563
438	22.83	2.07	B₁	0.9563
433	23.09	0	A₂	0.9563
431.5	23.18	0.0552	A₁	0.9563
421.9	23.7	0.645	B₂	0.9563
412.2	24.26	0.0974	A₁	0.9563
407.4	24.55	0.475	B₂	0.9563
379.9	26.32	0	A₂	0.9563
352.5	28.37	1.29	B₁	0.9563
333.8	29.96	0.0724	B₁	0.9563
330.4	30.27	0.004	A₁	0.9563
328.8	30.41	0.0811	B₂	0.9563
315.8	31.66	0.123	B₂	0.9563
306.4	32.64	0	A₂	0.9563
300.5	33.28	0	A₂	0.9563
284.2	35.19	0.651	B₁	0.9563
281	35.59	0.114	A₁	0.9563
268.9	37.19	0.0056	B₂	0.9563
268.8	37.21	0.0965	B₁	0.9563
233.2	42.87	0	A₂	0.9563
195.6	51.13	0.166	B₂	0.9563
192.2	52.03	0.0914	A₁	0.9563
185.1	54.02	0.446	B₁	0.9563
146.8	68.12	0	A₂	0.9563
140.1	71.39	1.59	B₁	0.9563
120.7	82.83	0	A₂	0.9563
119	84.01	1.37	B₁	0.9563
112.7	88.77	0	A₂	0.9563
104.1	96.09	0.186	A₁	0.9563
73.1	136.8	0.433	B₁	0.9563
72.29	138.3	0	A₂	0.9563
59.96	166.8	0.499	B₁	0.9563
35.16	284.4	0.13	B₁	0.9563
28.78	347.5	0	A₂	0.9563
6.364	1571	0.0051	B₁	0.9563
2.333	4287	0	A₂	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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