NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3134	3.191	22.7	A₁	0.9595
3133	3.192	129	B₂	0.9595
3129	3.196	56.6	A₁	0.9595
3127	3.198	18.2	A₁	0.9595
3127	3.198	12.9	B₂	0.9595
3123	3.202	14.9	B₂	0.9595
3120	3.205	5.8	A₁	0.9595
3119	3.206	22.7	B₂	0.9595
3116	3.21	14.8	A₁	0.9595
3109	3.216	7.52	A₁	0.9595
3108	3.217	9.82	B₂	0.9595
3105	3.22	5.21	B₂	0.9595
3104	3.222	2.1	A₁	0.9595
3101	3.224	8.56	B₂	0.9595
3100	3.226	14.4	A₁	0.9595
3098	3.228	0.437	A₁	0.9595
3097	3.229	0.982	B₂	0.9595
3095	3.231	0.638	B₂	0.9595
3087	3.239	13.7	A₁	0.9595
3087	3.239	16.7	A₁	0.9595
3087	3.24	42.2	B₂	0.9595
3075	3.252	2.95	B₂	0.9595
3074	3.253	1.24	A₁	0.9595
3074	3.253	0.775	B₂	0.9595
1589	6.292	4.51	B₂	0.9523
1585	6.31	0.0754	A₁	0.9523
1585	6.311	2.45	B₂	0.9523
1576	6.345	71.9	A₁	0.9523
1575	6.349	16.2	B₂	0.9523
1567	6.383	232	A₁	0.9523
1566	6.385	221	B₂	0.9523
1557	6.424	4.36	A₁	0.9523
1552	6.445	131	B₂	0.9523
1549	6.457	417	A₁	0.9523
1544	6.476	441	B₂	0.9523
1539	6.498	7.22	A₁	0.9523
1533	6.524	119	B₂	0.9523
1528	6.545	0.176	A₁	0.9523
1525	6.558	3.78	A₁	0.9523
1523	6.566	4.66	B₂	0.9523
1517	6.593	9.33	A₁	0.9523
1514	6.605	21	B₂	0.9523
1506	6.64	0.71	A₁	0.9523
1486	6.731	8.88	B₂	0.9523
1479	6.762	55.9	B₂	0.9523
1474	6.782	22.4	A₁	0.9523
1471	6.799	0.0896	A₁	0.9523
1468	6.812	0.0015	B₂	0.9523
1455	6.874	27.7	B₂	0.9523
1453	6.882	0.0584	A₁	0.9523
1443	6.931	15.9	A₁	0.9523
1442	6.933	56.9	B₂	0.9523
1435	6.97	41.2	B₂	0.9523
1431	6.986	2.7	A₁	0.9523
1426	7.013	5.55	A₁	0.9523
1409	7.096	13.7	B₂	0.9523
1404	7.123	11.4	A₁	0.9523
1402	7.131	60	B₂	0.9523
1401	7.139	43.3	B₂	0.9523
1396	7.162	0.061	A₁	0.9523
1376	7.269	15.7	A₁	0.9523
1372	7.289	0.72	B₂	0.9523
1359	7.361	8.36	B₂	0.9523
1355	7.38	9.76	A₁	0.9523
1352	7.396	10.8	B₂	0.9523
1349	7.412	4.73	A₁	0.9523
1345	7.434	0.0174	B₂	0.9523
1341	7.456	7.68	A₁	0.9523
1341	7.459	0.687	B₂	0.9523
1339	7.469	43.8	A₁	0.9523
1334	7.497	102	A₁	0.9523
1329	7.522	19.5	B₂	0.9523
1325	7.547	20.8	A₁	0.9523
1320	7.578	215	B₂	0.9523
1318	7.585	86.1	A₁	0.9523
1315	7.607	119	A₁	0.9523
1308	7.644	526	B₂	0.9523
1306	7.655	2.73	A₁	0.9523
1301	7.685	109	B₂	0.9523
1296	7.713	84.3	A₁	0.9523
1283	7.794	1.07	B₂	0.9523
1282	7.802	78.7	A₁	0.9523
1272	7.862	24.5	A₁	0.9523
1269	7.878	284	B₂	0.9523
1259	7.941	47.5	A₁	0.9523
1259	7.945	275	B₂	0.9523
1257	7.957	25.9	B₂	0.9523
1249	8.009	3.23	A₁	0.9523
1242	8.051	54	B₂	0.9523
1237	8.081	160	A₁	0.9523
1236	8.093	165	A₁	0.9523
1226	8.159	35.9	A₁	0.9523
1204	8.302	26.9	B₂	0.9523
1203	8.313	11.5	B₂	0.9523
1203	8.315	6.17	A₁	0.9523
1187	8.426	22.5	B₂	0.9523
1186	8.432	2.31	A₁	0.9523
1185	8.44	10.6	A₁	0.9523
1164	8.59	0.498	B₂	0.9523
1159	8.631	1.01	B₂	0.9523
1158	8.634	9.81	A₁	0.9523
1138	8.784	0.947	B₂	0.9523
1130	8.848	1.05	A₁	0.9523
1126	8.877	7.2	A₁	0.9523
1102	9.072	41.1	B₂	0.9523
1092	9.157	0.393	B₂	0.9523
1091	9.164	7.61	A₁	0.9523
1083	9.235	72.2	B₂	0.9523
1068	9.366	3.13	A₁	0.9523
1057	9.457	4.87	B₂	0.9563
1055	9.478	5.59	A₁	0.9563
1050	9.527	1.67	A₁	0.9563
1036	9.657	6.28	A₁	0.9563
1034	9.67	105	B₂	0.9563
1007	9.93	0.0011	B₂	0.9563
999.2	10.01	0	A₂	0.9563
997.7	10.02	0.0323	B₁	0.9563
997.6	10.02	0	A₂	0.9563
994.7	10.05	1.19	B₂	0.9563
989.2	10.11	1.79	A₁	0.9563
969.4	10.32	0.284	B₁	0.9563
967.6	10.33	0	A₂	0.9563
966.5	10.35	0.0095	B₁	0.9563
957.1	10.45	0.138	B₁	0.9563
956.9	10.45	0	A₂	0.9563
953	10.49	0	A₂	0.9563
948.4	10.54	132	B₂	0.9563
946.1	10.57	1.22	B₁	0.9563
945.2	10.58	10.1	A₁	0.9563
941.6	10.62	0.0012	B₁	0.9563
941.3	10.62	0	A₂	0.9563
932.6	10.72	0.212	A₁	0.9563
883.6	11.32	18.5	B₂	0.9563
871.9	11.47	4.07	A₁	0.9563
862.7	11.59	0	A₂	0.9563
862.3	11.6	0.0551	B₁	0.9563
860	11.63	0	A₂	0.9563
848.6	11.78	136	B₂	0.9563
839.4	11.91	1.35	A₁	0.9563
835.9	11.96	1.32	B₂	0.9563
830.7	12.04	0	A₂	0.9563
827.3	12.09	16.9	B₁	0.9563
823.5	12.14	0	A₂	0.9563
819.8	12.2	12.9	B₁	0.9563
818	12.23	0	A₂	0.9563
813.7	12.29	95.4	B₁	0.9563
793.8	12.6	0	A₂	0.9563
778.9	12.84	1.6	B₂	0.9563
776.7	12.88	0.169	B₁	0.9563
776.5	12.88	113	B₂	0.9563
774.5	12.91	0	A₂	0.9563
766.1	13.05	7.27	A₁	0.9563
763.9	13.09	3.04	B₁	0.9563
763.7	13.09	0	A₂	0.9563
761.9	13.13	224	B₁	0.9563
754.2	13.26	0.0157	A₁	0.9563
744.1	13.44	0	A₂	0.9563
740	13.51	0.145	B₁	0.9563
738.9	13.53	0	A₂	0.9563
732.8	13.65	677	B₂	0.9563
732.4	13.65	0	A₂	0.9563
731.2	13.68	0.26	B₁	0.9563
722	13.85	17.3	B₁	0.9563
718.3	13.92	0	A₂	0.9563
715.1	13.98	2.12	B₂	0.9563
714.5	14	6.72	A₁	0.9563
686.9	14.56	0.0481	B₁	0.9563
685.4	14.59	0	A₂	0.9563
678.4	14.74	0.0002	B₂	0.9563
673.7	14.84	18.8	A₁	0.9563
664.3	15.05	1.32	A₁	0.9563
662.6	15.09	0	A₂	0.9563
662.5	15.1	98.4	B₂	0.9563
640.1	15.62	13.5	A₁	0.9563
628.7	15.91	184	B₂	0.9563
623.3	16.04	0	A₂	0.9563
619.6	16.14	0.34	B₁	0.9563
616.4	16.22	0	A₂	0.9563
615.9	16.24	5.59	A₁	0.9563
615.2	16.25	0.0014	B₁	0.9563
614.7	16.27	1.89	B₂	0.9563
605	16.53	129	B₂	0.9563
591.6	16.9	0.104	B₁	0.9563
584	17.12	0	A₂	0.9563
582.6	17.16	0.0962	B₂	0.9563
573.4	17.44	1.66	A₁	0.9563
571.6	17.49	30	B₂	0.9563
562.4	17.78	0.0109	B₁	0.9563
561.6	17.81	0	A₂	0.9563
560.5	17.84	0.2	A₁	0.9563
548.3	18.24	0.939	A₁	0.9563
537.9	18.59	125	B₂	0.9563
531.7	18.81	0.0033	B₁	0.9563
526.1	19.01	0	A₂	0.9563
507.3	19.71	0.0259	A₁	0.9563
506.5	19.74	3.81	B₂	0.9563
491.9	20.33	0.0425	B₁	0.9563
487.5	20.51	0	A₂	0.9563
475.8	21.02	0.114	B₁	0.9563
467.9	21.37	0	A₂	0.9563
466.3	21.44	0.38	A₁	0.9563
461	21.69	0	A₂	0.9563
460.2	21.73	0.446	B₁	0.9563
456	21.93	0.14	B₂	0.9563
439.7	22.74	12.1	B₁	0.9563
428.2	23.35	0.734	A₁	0.9563
418.1	23.92	13.5	B₂	0.9563
397.4	25.16	7.57	B₂	0.9563
392.5	25.48	4.65	A₁	0.9563
387	25.84	0.01	B₁	0.9563
385.7	25.93	42.1	B₂	0.9563
382.9	26.12	0	A₂	0.9563
380.4	26.29	0.0678	A₁	0.9563
359	27.86	0	A₂	0.9563
336.8	29.69	0	A₂	0.9563
333.8	29.96	0.0245	B₁	0.9563
320.8	31.17	0.311	A₁	0.9563
315	31.75	4.7	B₂	0.9563
298	33.56	0	A₂	0.9563
296.8	33.69	0.0547	B₁	0.9563
295.5	33.84	0.0182	B₁	0.9563
291.2	34.34	0	A₂	0.9563
259.8	38.49	2.61	B₁	0.9563
251.1	39.83	0	A₂	0.9563
249.9	40.01	0.0698	B₁	0.9563
231.9	43.12	0.0285	A₁	0.9563
227.9	43.87	0.056	B₂	0.9563
227.5	43.96	0.123	A₁	0.9563
171.2	58.4	0.0005	B₁	0.9563
170.6	58.61	0	A₂	0.9563
158	63.28	18.6	B₂	0.9563
139.5	71.66	3.29	B₁	0.9563
136.6	73.2	0.0973	A₁	0.9563
123.4	81.02	0.0173	B₁	0.9563
122	82	0	A₂	0.9563
80.76	123.8	0	A₂	0.9563
76.17	131.3	2.8	B₁	0.9563
75.12	133.1	0	A₂	0.9563
75.09	133.2	0.0722	B₁	0.9563
59.24	168.8	198	B₂	0.9563
40.65	246	0.0021	B₁	0.9563
39.9	250.6	0	A₂	0.9563
39.39	253.9	0	A₂	0.9563
20.56	486.3	0.31	B₁	0.9563
16.6	602.3	0.0002	B₁	0.9563
14.77	677.1	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