NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3149	3.175	30.8	A₁	0.9595
3149	3.176	12.5	B₂	0.9595
3121	3.204	61.3	A₁	0.9595
3120	3.205	108	B₂	0.9595
3117	3.208	16.5	A₁	0.9595
3111	3.214	16.1	B₂	0.9595
3111	3.215	0.0917	A₁	0.9595
3102	3.223	0.411	A₁	0.9595
3101	3.225	2.54	B₂	0.9595
3099	3.227	24.2	A₁	0.9595
3099	3.227	11.1	B₂	0.9595
3096	3.23	29.8	A₁	0.9595
3095	3.231	29.9	B₂	0.9595
3094	3.232	1.46	B₂	0.9595
3087	3.24	3.58	A₁	0.9595
3086	3.24	0.103	B₂	0.9595
3075	3.252	16.3	A₁	0.9595
3075	3.252	74.8	B₂	0.9595
3075	3.252	35.5	A₁	0.9595
3065	3.262	47.3	A₁	0.9595
3064	3.264	10.5	B₂	0.9595
3060	3.268	1.99	B₂	0.9595
3059	3.269	2.3	A₁	0.9595
3059	3.269	0.658	B₂	0.9595
1591	6.284	4.62	B₂	0.9523
1590	6.289	0.0633	A₁	0.9523
1589	6.295	0.218	B₂	0.9523
1585	6.311	7.36	B₂	0.9523
1583	6.317	4.01	A₁	0.9523
1580	6.329	5.43	B₂	0.9523
1577	6.339	0.198	B₂	0.9523
1575	6.35	14.5	A₁	0.9523
1568	6.379	1.23	B₂	0.9523
1567	6.381	5.63	A₁	0.9523
1565	6.388	0.097	A₁	0.9523
1560	6.411	0.574	B₂	0.9523
1555	6.43	1.03	A₁	0.9523
1548	6.462	1.69	B₂	0.9523
1542	6.486	0.624	A₁	0.9523
1534	6.517	0.0835	B₂	0.9523
1526	6.554	0.0005	A₁	0.9523
1519	6.585	0.475	A₁	0.9523
1506	6.64	25.6	A₁	0.9523
1503	6.652	15.3	B₂	0.9523
1488	6.72	3.82	B₂	0.9523
1486	6.729	6.5	A₁	0.9523
1473	6.79	1.04	A₁	0.9523
1473	6.79	14.1	B₂	0.9523
1466	6.823	17.9	B₂	0.9523
1458	6.861	0.0008	A₁	0.9523
1457	6.864	2.88	B₂	0.9523
1448	6.906	3.29	B₂	0.9523
1446	6.917	8.43	A₁	0.9523
1436	6.961	15.1	A₁	0.9523
1420	7.041	1.88	B₂	0.9523
1414	7.071	1.02	A₁	0.9523
1414	7.072	1.48	B₂	0.9523
1407	7.106	0.0028	A₁	0.9523
1402	7.133	2.13	B₂	0.9523
1394	7.172	11.6	A₁	0.9523
1382	7.237	12.7	B₂	0.9523
1370	7.301	8.14	B₂	0.9523
1364	7.334	6.05	A₁	0.9523
1360	7.353	16.5	A₁	0.9523
1359	7.357	35.5	B₂	0.9523
1353	7.39	2.65	A₁	0.9523
1350	7.406	1.05	B₂	0.9523
1344	7.442	2.29	A₁	0.9523
1332	7.505	14.9	A₁	0.9523
1329	7.525	0.127	B₂	0.9523
1326	7.544	3.89	A₁	0.9523
1324	7.555	4.49	B₂	0.9523
1322	7.564	0.259	B₂	0.9523
1319	7.581	1.41	A₁	0.9523
1316	7.597	0.0014	A₁	0.9523
1316	7.601	0.361	B₂	0.9523
1309	7.64	1.25	B₂	0.9523
1309	7.64	0.433	A₁	0.9523
1291	7.745	0.352	A₁	0.9523
1288	7.766	10.5	B₂	0.9523
1284	7.787	3.15	A₁	0.9523
1276	7.839	1.71	A₁	0.9523
1267	7.892	2.19	A₁	0.9523
1262	7.921	2.74	B₂	0.9523
1256	7.96	1.1	B₂	0.9523
1256	7.961	1.45	A₁	0.9523
1250	8	0.0432	A₁	0.9523
1250	8.001	0.408	B₂	0.9523
1235	8.095	3.7	B₂	0.9523
1234	8.102	0.504	A₁	0.9523
1230	8.133	0.0313	B₂	0.9523
1224	8.169	0.384	A₁	0.9523
1201	8.325	0.795	A₁	0.9523
1198	8.348	1.79	A₁	0.9523
1195	8.366	0.9	B₂	0.9523
1186	8.433	3.08	B₂	0.9523
1186	8.435	3.28	A₁	0.9523
1182	8.462	0.0767	B₂	0.9523
1180	8.473	0.0105	A₁	0.9523
1172	8.534	0.61	B₂	0.9523
1153	8.672	0.009	A₁	0.9523
1135	8.809	6.03	A₁	0.9523
1132	8.835	2.8	B₂	0.9523
1131	8.843	2.5	A₁	0.9523
1115	8.967	0.0995	B₂	0.9523
1103	9.067	0.418	B₂	0.9523
1093	9.145	0.973	B₂	0.9523
1090	9.178	1.96	A₁	0.9523
1080	9.263	1.69	B₂	0.9523
1074	9.308	0.322	A₁	0.9523
1064	9.397	5.21	A₁	0.9523
1059	9.439	3.64	B₂	0.9523
1052	9.503	1.18	A₁	0.9563
1046	9.56	0.385	A₁	0.9563
1041	9.609	4.63	B₂	0.9563
1008	9.917	0.0082	B₂	0.9563
1002	9.977	0.0002	B₂	0.9563
994.3	10.06	3.65	A₁	0.9563
981.7	10.19	0	A₂	0.9563
981.5	10.19	0.0072	B₁	0.9563
980.3	10.2	0	A₂	0.9563
972.1	10.29	0.485	B₁	0.9563
965.8	10.35	0	A₂	0.9563
950.6	10.52	0.141	A₁	0.9563
944.8	10.58	1.03	B₁	0.9563
944.6	10.59	0	A₂	0.9563
935.3	10.69	2.32	B₁	0.9563
934.3	10.7	0.0078	A₁	0.9563
931.4	10.74	0	A₂	0.9563
930.7	10.74	0.531	B₁	0.9563
923.9	10.82	1.42	B₂	0.9563
889.2	11.25	0	B₁	0.9563
878.1	11.39	0	A₂	0.9563
876.9	11.4	0.743	B₂	0.9563
865.5	11.55	0.306	B₂	0.9563
861.1	11.61	0	A₂	0.9563
857.9	11.66	2.97	A₁	0.9563
857.4	11.66	0	A₂	0.9563
855.3	11.69	1.58	B₁	0.9563
852.7	11.73	0	A₂	0.9563
847.8	11.8	20.5	B₁	0.9563
847	11.81	0.0003	A₁	0.9563
828.2	12.07	0	A₂	0.9563
822.5	12.16	0.0174	B₂	0.9563
816.3	12.25	27.1	B₁	0.9563
815.3	12.27	0.0657	B₂	0.9563
810.4	12.34	0	A₂	0.9563
793.2	12.61	1.36	A₁	0.9563
792.8	12.61	52.2	B₁	0.9563
781.5	12.8	0	A₂	0.9563
767.9	13.02	42.5	B₁	0.9563
767.8	13.02	0	A₂	0.9563
763.5	13.1	0.339	B₂	0.9563
760.2	13.15	0	A₂	0.9563
758.5	13.18	177	B₁	0.9563
755.6	13.23	0.0606	B₁	0.9563
754.9	13.25	0	A₂	0.9563
750.5	13.32	0.432	A₁	0.9563
737.8	13.55	2.04	B₁	0.9563
736.3	13.58	0	A₂	0.9563
734.6	13.61	0.839	B₁	0.9563
730.2	13.7	0	A₂	0.9563
720.3	13.88	23	B₁	0.9563
714.1	14	0	A₂	0.9563
713.3	14.02	0.821	B₂	0.9563
708.4	14.12	0.0301	A₁	0.9563
697.8	14.33	0.298	A₁	0.9563
690.3	14.49	0	A₂	0.9563
684.4	14.61	0.213	B₁	0.9563
681.5	14.67	8.63	B₂	0.9563
670.7	14.91	2.3	B₂	0.9563
663.8	15.06	10.5	A₁	0.9563
661.2	15.12	0	A₂	0.9563
652.1	15.34	0.0032	B₂	0.9563
646.4	15.47	2.18	A₁	0.9563
644.8	15.51	0.248	B₁	0.9563
636.5	15.71	0	A₂	0.9563
628.4	15.91	5.53	B₂	0.9563
623.7	16.03	0.0317	A₁	0.9563
618.3	16.17	1.75	B₂	0.9563
607.6	16.46	0.146	B₁	0.9563
607.3	16.47	0	A₂	0.9563
586.4	17.05	0.342	B₁	0.9563
580.7	17.22	0	A₂	0.9563
578.3	17.29	3.9	A₁	0.9563
573.7	17.43	0.0279	B₂	0.9563
568.3	17.6	4.09	B₂	0.9563
568.2	17.6	0	A₂	0.9563
567.1	17.63	0.805	B₁	0.9563
566.1	17.67	0.0284	A₁	0.9563
555.9	17.99	0.0295	A₁	0.9563
547.2	18.28	0.0832	B₂	0.9563
539.8	18.53	0	A₂	0.9563
538.6	18.57	0.882	B₁	0.9563
514.6	19.43	4.44	B₂	0.9563
512.9	19.5	0.125	B₁	0.9563
498	20.08	2.68	A₁	0.9563
492.9	20.29	0	A₂	0.9563
476.2	21	0.202	A₁	0.9563
473.5	21.12	0.0889	B₁	0.9563
473.2	21.13	1.12	B₂	0.9563
471.6	21.2	0	A₂	0.9563
465.1	21.5	0	A₂	0.9563
458.6	21.8	0.0183	A₁	0.9563
454.3	22.01	7.92	B₁	0.9563
442.5	22.6	1.94	B₁	0.9563
438.7	22.79	0.073	B₂	0.9563
396	25.25	0	A₂	0.9563
394.4	25.35	0.0016	B₂	0.9563
381.1	26.24	0.192	B₁	0.9563
378.8	26.4	0	A₂	0.9563
359.1	27.85	0.0797	B₂	0.9563
357.4	27.98	0.0844	A₁	0.9563
357.1	28	0	A₂	0.9563
355.4	28.14	0.28	B₁	0.9563
337.2	29.65	0.177	A₁	0.9563
318.6	31.39	0	A₂	0.9563
315.8	31.66	0.395	B₁	0.9563
305	32.79	0.0422	B₂	0.9563
295.3	33.87	0.0019	A₁	0.9563
275.2	36.34	0.157	B₁	0.9563
267.2	37.42	0.237	B₁	0.9563
266.2	37.56	0.0084	A₁	0.9563
265.6	37.65	0	A₂	0.9563
236.5	42.28	1.85	B₁	0.9563
236	42.38	0.0658	B₂	0.9563
216.3	46.24	0.0053	A₁	0.9563
207.1	48.29	0	A₂	0.9563
198.6	50.35	0.562	B₂	0.9563
172.6	57.94	0	A₂	0.9563
163.1	61.33	0.801	B₁	0.9563
158.3	63.18	0.0884	B₂	0.9563
146.9	68.05	0.403	A₁	0.9563
143.1	69.89	0.0301	B₁	0.9563
123.3	81.09	0	A₂	0.9563
110.4	90.62	0.135	B₁	0.9563
103.7	96.41	0	A₂	0.9563
86.49	115.6	0.0318	B₁	0.9563
73.14	136.7	0.56	B₁	0.9563
68.41	146.2	0	A₂	0.9563
45.57	219.4	0	A₂	0.9563
44.35	225.5	0.912	B₁	0.9563
28.77	347.6	0	A₂	0.9563
26.63	375.6	0.0577	B₁	0.9563
8.625	1159	0	A₂	0.9563
2.59	3861	0	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