NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3128	3.197	4.29	A₁	0.9595
3124	3.201	40.3	A₁	0.9595
3111	3.215	55.7	A₁	0.9595
3111	3.215	122	B₂	0.9595
3103	3.223	249	B₂	0.9595
3102	3.223	78.8	A₁	0.9595
3101	3.225	47.4	B₂	0.9595
3100	3.226	29.2	A₁	0.9595
3095	3.231	1.94	B₂	0.9595
3090	3.236	0.0158	B₂	0.9595
3090	3.236	3.38	A₁	0.9595
3087	3.239	10.4	B₂	0.9595
3087	3.24	1.82	A₁	0.9595
3084	3.242	5.99	A₁	0.9595
3081	3.246	35.4	B₂	0.9595
3081	3.246	0.597	A₁	0.9595
3071	3.257	4.07	B₂	0.9595
3069	3.258	2.59	A₁	0.9595
3059	3.269	76.8	A₁	0.9595
3059	3.269	126	B₂	0.9595
3042	3.287	77.3	A₁	0.9595
3042	3.288	221	B₂	0.9595
3041	3.288	0.0028	A₁	0.9595
3041	3.289	140	B₂	0.9595
3039	3.291	77.9	A₁	0.9595
3039	3.291	16	B₂	0.9595
1581	6.325	9.27	B₂	0.9523
1581	6.325	11.5	A₁	0.9523
1573	6.357	20.4	A₁	0.9523
1572	6.36	472	B₂	0.9523
1559	6.415	256	B₂	0.9523
1558	6.42	12.1	A₁	0.9523
1551	6.446	121	A₁	0.9523
1547	6.464	7.04	B₂	0.9523
1546	6.468	150	A₁	0.9523
1545	6.472	3.01e+3	B₂	0.9523
1537	6.506	34	A₁	0.9523
1536	6.51	2.34e+3	B₂	0.9523
1522	6.572	56.2	B₂	0.9523
1518	6.589	5.2	A₁	0.9523
1515	6.601	53.9	B₂	0.9523
1512	6.613	4.69	A₁	0.9523
1487	6.725	0.149	A₁	0.9523
1480	6.756	0.0886	A₁	0.9523
1478	6.766	30.2	B₂	0.9523
1471	6.797	270	B₂	0.9523
1468	6.814	28	A₁	0.9523
1463	6.837	178	B₂	0.9523
1459	6.853	17.2	B₂	0.9523
1449	6.899	5.1	A₁	0.9523
1444	6.926	684	B₂	0.9523
1443	6.928	22.8	A₁	0.9523
1435	6.968	27.8	A₁	0.9523
1428	7.004	1.9e+3	B₂	0.9523
1419	7.047	142	B₂	0.9523
1404	7.125	245	B₂	0.9523
1399	7.146	3.7	A₁	0.9523
1385	7.219	8.94	A₁	0.9523
1375	7.272	0.439	B₂	0.9523
1370	7.299	4.21	A₁	0.9523
1354	7.388	0.395	A₁	0.9523
1352	7.395	39.1	B₂	0.9523
1342	7.453	93.9	B₂	0.9523
1340	7.465	31.1	A₁	0.9523
1340	7.465	0.821	B₂	0.9523
1330	7.518	74.9	B₂	0.9523
1323	7.558	138	A₁	0.9523
1314	7.609	131	B₂	0.9523
1314	7.612	2.78	A₁	0.9523
1310	7.636	74.7	B₂	0.9523
1308	7.647	1.63	A₁	0.9523
1298	7.707	18.7	A₁	0.9523
1296	7.717	305	B₂	0.9523
1288	7.766	2.1	B₂	0.9523
1284	7.786	6.76	A₁	0.9523
1279	7.818	23.9	A₁	0.9523
1276	7.836	195	B₂	0.9523
1271	7.871	0.969	A₁	0.9523
1263	7.918	391	B₂	0.9523
1257	7.953	22.7	A₁	0.9523
1252	7.987	60.5	B₂	0.9523
1244	8.041	5.7	A₁	0.9523
1238	8.078	914	B₂	0.9523
1236	8.093	0.0413	A₁	0.9523
1231	8.122	564	B₂	0.9523
1227	8.147	0.611	A₁	0.9523
1218	8.21	2.61e+3	B₂	0.9523
1208	8.28	92.2	B₂	0.9523
1207	8.283	0.162	A₁	0.9523
1197	8.354	0.0377	B₂	0.9523
1196	8.361	0.128	A₁	0.9523
1175	8.509	76.8	B₂	0.9523
1175	8.514	0.202	A₁	0.9523
1158	8.633	0.521	A₁	0.9523
1158	8.638	4.49	B₂	0.9523
1140	8.772	722	B₂	0.9523
1139	8.777	0.741	A₁	0.9523
1114	8.979	14	A₁	0.9523
1112	8.996	3.57e+3	B₂	0.9523
1099	9.1	777	B₂	0.9523
1099	9.103	3.75	A₁	0.9523
1097	9.118	2.65	A₁	0.9523
1096	9.128	657	B₂	0.9523
1076	9.291	6.18e+3	B₂	0.9523
1065	9.387	0.905	A₁	0.9523
1063	9.406	9.43	B₂	0.9523
1059	9.444	0.154	A₁	0.9563
1047	9.547	1.01e+3	B₂	0.9563
1042	9.601	31.9	A₁	0.9563
1038	9.63	857	B₂	0.9563
1013	9.87	746	B₂	0.9563
1007	9.927	2.13	A₁	0.9563
989	10.11	18.6	A₁	0.9563
984.9	10.15	4.77	A₁	0.9563
974.5	10.26	1.19e+3	B₂	0.9563
959.7	10.42	0.0008	B₁	0.9563
959.7	10.42	0	A₂	0.9563
946.3	10.57	1.57	B₁	0.9563
945.8	10.57	0	A₂	0.9563
938.3	10.66	0	B₁	0.9563
937.2	10.67	0	A₂	0.9563
930	10.75	0	B₁	0.9563
926.8	10.79	0	A₂	0.9563
925.9	10.8	1.44e+3	B₂	0.9563
914.9	10.93	2.56	B₁	0.9563
913.2	10.95	0	A₂	0.9563
862.1	11.6	1.65	B₁	0.9563
859.6	11.63	0.312	A₁	0.9563
852.7	11.73	39.4	B₂	0.9563
848.7	11.78	1.89	B₁	0.9563
847.8	11.8	0	A₂	0.9563
842.5	11.87	0	A₂	0.9563
841.6	11.88	2.21	B₁	0.9563
841	11.89	21.6	B₁	0.9563
841	11.89	56.8	B₂	0.9563
825.5	12.11	0	A₂	0.9563
823.7	12.14	3.42	B₁	0.9563
818.8	12.21	8.77	A₁	0.9563
815	12.27	0	A₂	0.9563
810.9	12.33	0.292	B₁	0.9563
810.3	12.34	0.556	A₁	0.9563
798.7	12.52	9.38	B₁	0.9563
796.9	12.55	0	A₂	0.9563
777.1	12.87	0	A₂	0.9563
774	12.92	68.7	B₁	0.9563
773.5	12.93	35.8	B₂	0.9563
761.8	13.13	0	A₂	0.9563
758.7	13.18	44.7	B₁	0.9563
753.8	13.27	5.25	A₁	0.9563
747.5	13.38	1.86	B₂	0.9563
740.4	13.51	0	A₂	0.9563
740.3	13.51	170	B₁	0.9563
730.8	13.68	0	A₂	0.9563
726.8	13.76	21.9	B₁	0.9563
725.1	13.79	13.4	B₁	0.9563
721.9	13.85	0	A₂	0.9563
715.6	13.98	0.143	A₁	0.9563
711.2	14.06	0.0265	B₂	0.9563
692.8	14.43	0.599	B₁	0.9563
690	14.49	0	A₂	0.9563
686	14.58	0.518	A₁	0.9563
681	14.68	7.54	B₂	0.9563
677.3	14.76	6.05	B₁	0.9563
671.7	14.89	0	A₂	0.9563
661.4	15.12	0.0309	A₁	0.9563
646.7	15.46	6.13	A₁	0.9563
632.4	15.81	40.4	B₂	0.9563
627.3	15.94	0	A₂	0.9563
625.1	16	68.4	B₂	0.9563
620.6	16.11	1.18	A₁	0.9563
619.5	16.14	1.78	B₁	0.9563
618.1	16.18	43.1	B₂	0.9563
612.6	16.32	0.0368	A₁	0.9563
605.5	16.51	2.79	B₁	0.9563
590.2	16.94	0	A₂	0.9563
589.3	16.97	4.2	B₂	0.9563
581.9	17.18	0	A₂	0.9563
575.9	17.36	1.02	B₁	0.9563
556.7	17.96	24.8	B₂	0.9563
549.1	18.21	0.0547	B₁	0.9563
546	18.31	0	A₂	0.9563
526.5	18.99	0	A₂	0.9563
525	19.05	0.0868	B₁	0.9563
522.6	19.14	0.0113	A₁	0.9563
510.3	19.6	0.266	A₁	0.9563
497.5	20.1	0.101	A₁	0.9563
492	20.33	0.0006	B₂	0.9563
487.5	20.51	0.0154	B₁	0.9563
473.8	21.11	0	A₂	0.9563
469.8	21.29	2.03	B₁	0.9563
466.1	21.45	64.2	B₂	0.9563
459.6	21.76	0	A₂	0.9563
458.8	21.8	0.112	A₁	0.9563
439.7	22.74	0	A₂	0.9563
439.5	22.75	243	B₂	0.9563
436.9	22.89	2.36	B₁	0.9563
414.7	24.11	282	B₂	0.9563
410.9	24.34	5.73	A₁	0.9563
402.2	24.87	0.233	A₁	0.9563
400.2	24.99	2.55	B₁	0.9563
389.2	25.7	0	A₂	0.9563
355.4	28.14	32.5	B₂	0.9563
334.8	29.87	1.42	B₂	0.9563
326.5	30.63	0.429	B₁	0.9563
324.8	30.78	1.14	A₁	0.9563
311.6	32.09	0.0013	B₁	0.9563
305	32.79	0.0961	A₁	0.9563
304	32.89	0	A₂	0.9563
298.9	33.46	0	A₂	0.9563
296.9	33.69	0.0388	B₁	0.9563
296.5	33.73	33.7	B₂	0.9563
281.1	35.58	0	A₂	0.9563
264.2	37.86	1.05	B₂	0.9563
231	43.29	0.198	B₁	0.9563
224.4	44.55	0.488	A₁	0.9563
196.2	50.98	0	A₂	0.9563
175	57.13	0.387	B₁	0.9563
145.8	68.57	0.0003	A₁	0.9563
143.8	69.52	0.662	B₂	0.9563
132.1	75.68	0.0551	B₁	0.9563
131	76.31	0	A₂	0.9563
118.3	84.53	0	A₂	0.9563
115.3	86.75	1.68	B₁	0.9563
104.4	95.76	0	A₂	0.9563
99.15	100.9	0.797	B₁	0.9563
75.92	131.7	0.135	B₁	0.9563
70.96	140.9	0	A₂	0.9563
63.45	157.6	0.0894	B₁	0.9563
49.62	201.5	0.0165	A₁	0.9563
27.93	358	0	A₂	0.9563
19.1	523.5	0.0023	B₁	0.9563
13.06	765.6	0	A₂	0.9563
7.293	1371	0	A₂	0.9563
3.546	2820	0.0021	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