NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3114	3.212	24.8	A₁	0.9597
3096	3.23	0.369	B₂	0.9597
3095	3.231	15.5	A₁	0.9597
3092	3.234	43.6	B₂	0.9597
3092	3.234	25.1	A₁	0.9597
3082	3.245	23.1	A₁	0.9597
3081	3.245	70.4	B₂	0.9597
3078	3.249	0.179	B₂	0.9597
3074	3.253	1.39	A₁	0.9597
3074	3.253	2.89	B₂	0.9597
3071	3.256	14.2	A₁	0.9597
3070	3.258	14.2	B₂	0.9597
3068	3.259	0.974	A₁	0.9597
3068	3.26	25.1	B₂	0.9597
3067	3.261	0.193	A₁	0.9597
3067	3.261	12.8	B₂	0.9597
3065	3.262	0.113	A₁	0.9597
3065	3.263	0.698	B₂	0.9597
3063	3.265	0.762	A₁	0.9597
3063	3.265	7.2	B₂	0.9597
1617	6.184	20.2	A₁	0.9691
1615	6.193	1.22	B₂	0.9691
1602	6.244	0.976	B₂	0.9691
1598	6.257	34.1	B₂	0.9691
1592	6.28	0.414	A₁	0.9691
1586	6.304	81.4	A₁	0.9691
1581	6.325	128	B₂	0.9691
1571	6.365	34.4	A₁	0.9691
1570	6.369	0.534	B₂	0.9691
1563	6.399	4.56	A₁	0.9691
1562	6.402	324	B₂	0.9691
1555	6.432	21.6	B₂	0.9691
1550	6.451	12.2	A₁	0.9691
1542	6.486	21	B₂	0.9691
1535	6.514	12.5	A₁	0.9691
1527	6.548	0.0283	A₁	0.9691
1526	6.553	13	A₁	0.9691
1506	6.639	14.5	B₂	0.9691
1494	6.693	0.671	A₁	0.9691
1493	6.698	12.8	B₂	0.9691
1484	6.738	0.922	A₁	0.9691
1478	6.765	8.38	B₂	0.9691
1464	6.829	62.2	B₂	0.9691
1461	6.843	0.418	A₁	0.9691
1450	6.895	50.3	B₂	0.9691
1443	6.928	25.8	A₁	0.9691
1443	6.929	2.23	B₂	0.9691
1434	6.975	2.21	A₁	0.9691
1433	6.978	11.2	B₂	0.9691
1428	7.003	1.65	B₂	0.9691
1428	7.004	7.44	A₁	0.9691
1418	7.054	1.47	A₁	0.9691
1407	7.107	5.14	A₁	0.9691
1403	7.125	26.5	B₂	0.9691
1400	7.145	6.45	B₂	0.9691
1394	7.175	38.8	B₂	0.9691
1391	7.19	0.139	A₁	0.9691
1388	7.205	3.92	A₁	0.9691
1380	7.247	3.42	B₂	0.9691
1378	7.255	10.3	A₁	0.9691
1368	7.312	0.211	B₂	0.9691
1367	7.318	4.04	A₁	0.9691
1361	7.347	0.69	A₁	0.9691
1357	7.371	4.33	B₂	0.9691
1353	7.391	5.57	A₁	0.9691
1348	7.419	50.2	B₂	0.9691
1335	7.491	23.4	A₁	0.9691
1334	7.494	156	B₂	0.9691
1324	7.554	7.3	A₁	0.9691
1322	7.562	156	B₂	0.9691
1318	7.59	38.8	A₁	0.9691
1313	7.618	84.8	A₁	0.9691
1298	7.702	0.187	B₂	0.9691
1291	7.748	47	A₁	0.9691
1283	7.793	172	B₂	0.9691
1280	7.812	85.4	A₁	0.9691
1268	7.883	58	B₂	0.9691
1253	7.979	14.1	A₁	0.9691
1237	8.085	58.7	B₂	0.9691
1235	8.098	31.5	A₁	0.9691
1225	8.166	153	A₁	0.9691
1221	8.187	4.08	B₂	0.9691
1213	8.241	69.9	B₂	0.9691
1206	8.294	62.8	A₁	0.9691
1195	8.369	27.4	A₁	0.9691
1193	8.386	2.67	B₂	0.9691
1181	8.469	111	B₂	0.9691
1179	8.479	36.5	A₁	0.9691
1176	8.505	10.3	A₁	0.9691
1169	8.552	29.3	B₂	0.9691
1160	8.622	2.67	A₁	0.9691
1154	8.668	53.5	B₂	0.9691
1145	8.733	50.6	B₂	0.9691
1144	8.743	1.27	A₁	0.9691
1132	8.835	7.97	A₁	0.9691
1106	9.042	0.715	B₂	0.9691
1091	9.169	0.553	A₁	0.9691
1088	9.19	9.59	B₂	0.9691
1084	9.222	6.89	B₂	0.9691
1078	9.279	0.66	A₁	0.9691
1070	9.344	0.0377	A₁	0.9794
1048	9.541	32.5	B₂	0.9794
1036	9.652	0.374	A₁	0.9794
988.3	10.12	63.5	B₂	0.9794
976.4	10.24	18.6	B₂	0.9794
974.8	10.26	0.709	A₁	0.9794
972.9	10.28	1.53	B₁	0.9794
972.8	10.28	0	A₂	0.9794
968.2	10.33	0.194	B₁	0.9794
967.1	10.34	0	A₂	0.9794
951.1	10.51	1.57	B₁	0.9794
947.5	10.55	5.41	B₂	0.9794
937.2	10.67	0	A₂	0.9794
918.8	10.88	3.54	B₁	0.9794
916.2	10.91	0	A₂	0.9794
901.1	11.1	117	B₁	0.9794
898.5	11.13	0	A₂	0.9794
881.7	11.34	2.03	A₁	0.9794
879.3	11.37	79.6	B₂	0.9794
875.9	11.42	2.36	B₁	0.9794
873.5	11.45	0.259	A₁	0.9794
865.5	11.55	0	A₂	0.9794
858.4	11.65	24.7	B₁	0.9794
847.8	11.8	58.6	B₂	0.9794
846.8	11.81	0	A₂	0.9794
838.8	11.92	52.6	B₁	0.9794
833.9	11.99	0	A₂	0.9794
821.5	12.17	0.676	A₁	0.9794
815.7	12.26	58.9	B₂	0.9794
803.3	12.45	1.39	A₁	0.9794
797	12.55	0	A₂	0.9794
791.7	12.63	7.35	B₁	0.9794
785.6	12.73	0	A₂	0.9794
785.5	12.73	10.8	B₁	0.9794
775.2	12.9	0.294	B₂	0.9794
768.3	13.02	0.036	A₁	0.9794
756.2	13.22	0	A₂	0.9794
748.3	13.36	27.8	B₂	0.9794
747.6	13.38	1.7	B₁	0.9794
744.8	13.43	0	A₂	0.9794
743.3	13.45	0.153	A₁	0.9794
740.6	13.5	22.6	B₁	0.9794
728.6	13.73	44.3	B₂	0.9794
716.5	13.96	0	A₂	0.9794
714.2	14	1.01	B₁	0.9794
698.8	14.31	0	A₂	0.9794
693.7	14.42	0	A₂	0.9794
687.2	14.55	0.0212	A₁	0.9794
682.1	14.66	2.06	B₁	0.9794
674.7	14.82	4.56	B₁	0.9794
668.9	14.95	8.61	B₂	0.9794
664.1	15.06	0.498	B₂	0.9794
644.8	15.51	0.137	A₁	0.9794
631.2	15.84	0.935	A₁	0.9794
630.8	15.85	0	A₂	0.9794
625.1	16	1.61	B₂	0.9794
619.8	16.13	0	A₂	0.9794
614.3	16.28	1.73	B₁	0.9794
612.8	16.32	0.356	A₁	0.9794
601.3	16.63	4.38	B₁	0.9794
601.2	16.63	0	A₂	0.9794
598.6	16.71	0	A₂	0.9794
590.5	16.93	23.7	B₂	0.9794
587.5	17.02	1.72	A₁	0.9794
582.2	17.17	0.0316	B₂	0.9794
576.6	17.34	0.883	B₁	0.9794
572.9	17.46	0	A₂	0.9794
569.6	17.56	4.57	A₁	0.9794
563.3	17.75	0	A₂	0.9794
562.2	17.79	8.65	B₁	0.9794
553.3	18.07	7.84	B₂	0.9794
550.3	18.17	0.7	B₁	0.9794
542.3	18.44	0.587	B₁	0.9794
541.1	18.48	0.313	B₂	0.9794
529.3	18.89	0	A₂	0.9794
525.3	19.04	0.76	A₁	0.9794
515.3	19.41	0	A₂	0.9794
509.8	19.61	6.04	B₂	0.9794
509.4	19.63	0.083	B₁	0.9794
493.7	20.25	3.81	A₁	0.9794
493.4	20.27	19.6	B₂	0.9794
479.7	20.85	0.0005	B₁	0.9794
471.7	21.2	2.6	B₂	0.9794
455.9	21.93	3.57	A₁	0.9794
454.9	21.98	0	A₂	0.9794
453.1	22.07	0.407	B₂	0.9794
436.1	22.93	1.54	A₁	0.9794
414.7	24.11	0.633	B₁	0.9794
405.6	24.65	0	A₂	0.9794
396	25.25	0	A₂	0.9794
383.3	26.09	13.2	B₂	0.9794
372	26.88	0	A₂	0.9794
360.2	27.76	0.0001	B₁	0.9794
349.9	28.58	1.1	A₁	0.9794
340.2	29.39	4.7	B₂	0.9794
338	29.59	0	A₂	0.9794
337.7	29.61	3.4	B₁	0.9794
321.6	31.1	0.0866	B₁	0.9794
314.6	31.79	0	A₂	0.9794
305.4	32.75	0.132	A₁	0.9794
274.5	36.43	0	A₂	0.9794
269.1	37.16	1.38	A₁	0.9794
267.3	37.4	1.83	B₁	0.9794
256.1	39.04	0.0018	A₁	0.9794
249	40.16	0.56	B₁	0.9794
240.9	41.52	57.4	B₂	0.9794
231.3	43.23	0	A₂	0.9794
223.1	44.83	2.81	B₁	0.9794
222.3	44.98	22.4	B₂	0.9794
210.4	47.53	0.839	B₁	0.9794
179.9	55.59	0	A₂	0.9794
169	59.16	0.877	A₁	0.9794
160.2	62.43	0.0332	B₁	0.9794
154.4	64.75	0	A₂	0.9794
117.1	85.38	0.0993	B₁	0.9794
112.7	88.71	0	A₂	0.9794
97.53	102.5	0	A₂	0.9794
76.27	131.1	0.356	B₁	0.9794
52.77	189.5	0	A₂	0.9794
50.16	199.4	3.08	B₁	0.9794
37.78	264.7	0.0971	B₁	0.9794
17.25	579.7	0	A₂	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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