NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3154	3.171	1.34	A₁	0.9595
3151	3.174	16	A₁	0.9595
3131	3.194	24.6	A₁	0.9595
3131	3.194	183	B₂	0.9595
3127	3.197	166	B₂	0.9595
3127	3.198	41.7	A₁	0.9595
3124	3.201	113	B₂	0.9595
3124	3.201	0.794	A₁	0.9595
3113	3.212	1.43	B₂	0.9595
3111	3.215	0.291	A₁	0.9595
3110	3.215	0.0849	B₂	0.9595
3108	3.217	1.21	B₂	0.9595
3108	3.217	11.7	A₁	0.9595
3106	3.22	7.11	A₁	0.9595
3104	3.222	38.9	B₂	0.9595
3103	3.222	0.0002	A₁	0.9595
3099	3.227	20.6	B₂	0.9595
3097	3.229	7.06	A₁	0.9595
3087	3.239	56	B₂	0.9595
3087	3.239	17.6	A₁	0.9595
3082	3.244	33.4	B₂	0.9595
3082	3.244	20.8	A₁	0.9595
3080	3.246	34.4	B₂	0.9595
3080	3.246	0.835	A₁	0.9595
3074	3.253	0.361	A₁	0.9595
3074	3.253	0.0017	B₂	0.9595
1584	6.312	18	B₂	0.9523
1584	6.312	24.2	A₁	0.9523
1579	6.333	336	B₂	0.9523
1576	6.344	19.3	A₁	0.9523
1563	6.397	6.82	A₁	0.9523
1562	6.401	60.4	B₂	0.9523
1560	6.412	23.2	A₁	0.9523
1557	6.423	1.0e+3	B₂	0.9523
1550	6.45	9.3	A₁	0.9523
1548	6.459	3.04e+3	B₂	0.9523
1544	6.475	4.5	B₂	0.9523
1539	6.499	0.0305	A₁	0.9523
1532	6.526	577	B₂	0.9523
1522	6.569	21.1	A₁	0.9523
1520	6.578	0.876	A₁	0.9523
1520	6.581	43.6	B₂	0.9523
1493	6.699	1.84e+3	B₂	0.9523
1491	6.706	1.92	A₁	0.9523
1485	6.736	12.2	A₁	0.9523
1479	6.763	54.4	B₂	0.9523
1475	6.782	218	B₂	0.9523
1470	6.802	549	B₂	0.9523
1469	6.805	3.46	A₁	0.9523
1460	6.85	1.06e+3	B₂	0.9523
1459	6.854	6.31	A₁	0.9523
1454	6.876	0.489	A₁	0.9523
1444	6.923	0.321	B₂	0.9523
1440	6.947	22	A₁	0.9523
1430	6.994	31	B₂	0.9523
1414	7.073	31.8	B₂	0.9523
1413	7.079	10.4	A₁	0.9523
1393	7.176	2.81	A₁	0.9523
1387	7.207	1.29	B₂	0.9523
1381	7.24	11.5	A₁	0.9523
1365	7.325	5.8	B₂	0.9523
1361	7.345	78	A₁	0.9523
1350	7.405	12.2	B₂	0.9523
1346	7.43	6.66	A₁	0.9523
1343	7.447	1.74	B₂	0.9523
1338	7.476	3.59	B₂	0.9523
1329	7.522	99.2	A₁	0.9523
1321	7.57	226	B₂	0.9523
1320	7.575	17	A₁	0.9523
1317	7.591	78.3	B₂	0.9523
1316	7.596	5.64	A₁	0.9523
1310	7.631	278	B₂	0.9523
1308	7.647	4.06	A₁	0.9523
1298	7.704	10.9	B₂	0.9523
1297	7.71	12.3	A₁	0.9523
1289	7.76	31	B₂	0.9523
1287	7.769	1.58	A₁	0.9523
1280	7.815	243	B₂	0.9523
1278	7.827	1.84	A₁	0.9523
1267	7.891	61.1	A₁	0.9523
1267	7.894	13.3	B₂	0.9523
1255	7.968	20.2	A₁	0.9523
1246	8.028	426	B₂	0.9523
1245	8.03	1.15	A₁	0.9523
1242	8.049	321	B₂	0.9523
1236	8.093	5.39	A₁	0.9523
1231	8.124	1.44e+3	B₂	0.9523
1218	8.208	1.91	A₁	0.9523
1217	8.215	151	B₂	0.9523
1209	8.27	4.22e+3	B₂	0.9523
1206	8.295	0.0655	A₁	0.9523
1203	8.315	2.41e+3	B₂	0.9523
1186	8.431	0.738	A₁	0.9523
1184	8.442	740	B₂	0.9523
1167	8.571	0.0853	A₁	0.9523
1164	8.588	416	B₂	0.9523
1147	8.717	9.64	A₁	0.9523
1144	8.74	2.16	B₂	0.9523
1120	8.928	0.902	A₁	0.9523
1113	8.987	25.9	B₂	0.9523
1103	9.065	0.331	A₁	0.9523
1103	9.069	0.558	A₁	0.9523
1102	9.077	735	B₂	0.9523
1099	9.103	291	B₂	0.9523
1067	9.369	1.49	A₁	0.9523
1066	9.377	5.82	B₂	0.9523
1060	9.432	0.114	A₁	0.9523
1058	9.451	86.7	B₂	0.9563
1046	9.558	0.0568	A₁	0.9563
1042	9.601	195	B₂	0.9563
1019	9.812	120	B₂	0.9563
1010	9.904	0.0607	A₁	0.9563
997.2	10.03	0.122	B₁	0.9563
997.2	10.03	0	A₂	0.9563
993.8	10.06	0.0454	B₂	0.9563
992.4	10.08	9.88	A₁	0.9563
989.7	10.1	1.06	A₁	0.9563
986.1	10.14	0.181	B₁	0.9563
985.8	10.14	0	A₂	0.9563
979.7	10.21	0.0029	B₁	0.9563
979.1	10.21	0	A₂	0.9563
958.1	10.44	0.321	B₁	0.9563
956.2	10.46	0	A₂	0.9563
944.1	10.59	0.785	B₁	0.9563
942.5	10.61	0	A₂	0.9563
930	10.75	341	B₂	0.9563
905.9	11.04	0.291	B₁	0.9563
903.6	11.07	0	A₂	0.9563
895.9	11.16	0.0656	B₁	0.9563
893.3	11.19	0	A₂	0.9563
863.7	11.58	1.4	B₁	0.9563
861.7	11.6	0	A₂	0.9563
861.5	11.61	0.195	A₁	0.9563
860	11.63	0.39	B₁	0.9563
857.6	11.66	88.9	B₂	0.9563
850.8	11.75	36.3	B₁	0.9563
848.2	11.79	26.6	B₂	0.9563
823.3	12.15	0	A₂	0.9563
821.4	12.17	0.428	B₁	0.9563
819.9	12.2	2.8	A₁	0.9563
817.4	12.23	13.1	B₁	0.9563
815.2	12.27	0	A₂	0.9563
812.9	12.3	2.86	A₁	0.9563
792.2	12.62	0	A₂	0.9563
790.1	12.66	106	B₁	0.9563
778.8	12.84	0	A₂	0.9563
774.6	12.91	46.5	B₁	0.9563
772.4	12.95	28	B₂	0.9563
755.3	13.24	0	A₂	0.9563
755.1	13.24	158	B₁	0.9563
753.4	13.27	2.21	A₁	0.9563
745.2	13.42	7.01	B₂	0.9563
737.6	13.56	21.8	B₁	0.9563
736.9	13.57	0	A₂	0.9563
734.2	13.62	0	A₂	0.9563
728	13.74	3.97	B₁	0.9563
714.2	14	10.8	A₁	0.9563
708.4	14.12	231	B₂	0.9563
706.7	14.15	0.752	B₁	0.9563
703	14.23	0	A₂	0.9563
691.6	14.46	3.91	B₁	0.9563
687.2	14.55	0	A₂	0.9563
684.9	14.6	0.0748	A₁	0.9563
682.5	14.65	2.01	B₂	0.9563
662	15.11	0.0104	A₁	0.9563
646.3	15.47	1.66	A₁	0.9563
632.9	15.8	0	A₂	0.9563
632.7	15.81	90.8	B₂	0.9563
626.4	15.96	15.6	B₂	0.9563
621.9	16.08	2.71	A₁	0.9563
620.8	16.11	5.12	B₁	0.9563
618.6	16.17	8.89	B₂	0.9563
613	16.31	1.7	A₁	0.9563
610.9	16.37	4.19	B₁	0.9563
599.4	16.68	0	A₂	0.9563
590.5	16.93	30.2	B₂	0.9563
582.5	17.17	0	A₂	0.9563
578	17.3	1.81	B₁	0.9563
555.9	17.99	43.6	B₂	0.9563
548.2	18.24	0.273	B₁	0.9563
545.2	18.34	0	A₂	0.9563
522.8	19.13	0.147	A₁	0.9563
516.7	19.35	0	A₂	0.9563
515.3	19.41	1.45	B₁	0.9563
509.9	19.61	1.15	A₁	0.9563
496.9	20.12	1.44	A₁	0.9563
491.7	20.34	19.7	B₂	0.9563
480.7	20.8	0.33	B₁	0.9563
471.4	21.21	0	A₂	0.9563
466.5	21.44	5.46	B₂	0.9563
465.6	21.48	0.309	B₁	0.9563
458.7	21.8	0.327	A₁	0.9563
458.3	21.82	0	A₂	0.9563
444.3	22.51	31.4	B₂	0.9563
437.1	22.88	0	A₂	0.9563
434.8	23	3.17	B₁	0.9563
417.1	23.98	48.7	B₂	0.9563
412.7	24.23	0.0256	A₁	0.9563
404	24.75	0.897	B₁	0.9563
402.6	24.84	0.63	A₁	0.9563
397.1	25.18	0	A₂	0.9563
356.5	28.05	31.9	B₂	0.9563
335.4	29.81	21	B₂	0.9563
323.9	30.87	0.573	A₁	0.9563
323.7	30.89	0.26	B₁	0.9563
308.9	32.38	0	A₂	0.9563
305.7	32.71	0.0497	A₁	0.9563
304.8	32.81	0.005	B₁	0.9563
297.8	33.58	0.166	B₁	0.9563
297.2	33.65	89.5	B₂	0.9563
295.4	33.86	0	A₂	0.9563
279.3	35.81	0	A₂	0.9563
260.7	38.35	58.3	B₂	0.9563
226.9	44.08	0.167	B₁	0.9563
225.1	44.42	1.83	A₁	0.9563
200.6	49.86	0	A₂	0.9563
182.7	54.72	1.07	B₁	0.9563
146.4	68.3	0.0001	A₁	0.9563
138.5	72.2	30.2	B₂	0.9563
133.7	74.81	0	A₂	0.9563
132.2	75.62	0.383	B₁	0.9563
122.5	81.64	0	A₂	0.9563
113.6	88.02	4.57	B₁	0.9563
106.1	94.26	0	A₂	0.9563
99.48	100.5	1.64	B₁	0.9563
74.94	133.4	0.626	B₁	0.9563
69.12	144.7	0	A₂	0.9563
62.56	159.8	0.283	B₁	0.9563
50.07	199.7	0.0191	A₁	0.9563
28.08	356.2	0	A₂	0.9563
21.62	462.6	0.172	B₁	0.9563
16.38	610.7	0	A₂	0.9563
5.809	1721	0	A₂	0.9563
5.579	1792	0.0292	B₁	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