NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	4.293	A₁	0.9595
3124	3.201	40.35	A₁	0.9595
3111	3.215	55.66	A₁	0.9595
3111	3.215	122.5	B₂	0.9595
3103	3.223	249.3	B₂	0.9595
3102	3.223	78.79	A₁	0.9595
3101	3.225	47.35	B₂	0.9595
3100	3.226	29.23	A₁	0.9595
3095	3.231	1.941	B₂	0.9595
3090	3.236	0.0158	B₂	0.9595
3090	3.236	3.383	A₁	0.9595
3087	3.239	10.44	B₂	0.9595
3087	3.24	1.822	A₁	0.9595
3084	3.242	5.991	A₁	0.9595
3081	3.246	35.41	B₂	0.9595
3081	3.246	0.5967	A₁	0.9595
3071	3.257	4.069	B₂	0.9595
3069	3.258	2.592	A₁	0.9595
3059	3.269	76.79	A₁	0.9595
3059	3.269	126.1	B₂	0.9595
3042	3.287	77.33	A₁	0.9595
3042	3.288	221.4	B₂	0.9595
3041	3.288	0.0028	A₁	0.9595
3041	3.289	140.3	B₂	0.9595
3039	3.291	77.93	A₁	0.9595
3039	3.291	16.04	B₂	0.9595
1581	6.325	9.272	B₂	0.9523
1581	6.325	11.49	A₁	0.9523
1573	6.357	20.43	A₁	0.9523
1572	6.36	471.6	B₂	0.9523
1559	6.415	255.6	B₂	0.9523
1558	6.42	12.05	A₁	0.9523
1551	6.446	120.9	A₁	0.9523
1547	6.464	7.038	B₂	0.9523
1546	6.468	150.2	A₁	0.9523
1545	6.472	3015	B₂	0.9523
1537	6.506	33.95	A₁	0.9523
1536	6.51	2339	B₂	0.9523
1522	6.572	56.19	B₂	0.9523
1518	6.589	5.195	A₁	0.9523
1515	6.601	53.91	B₂	0.9523
1512	6.613	4.685	A₁	0.9523
1487	6.725	0.1486	A₁	0.9523
1480	6.756	0.0886	A₁	0.9523
1478	6.766	30.21	B₂	0.9523
1471	6.797	270	B₂	0.9523
1468	6.814	28.02	A₁	0.9523
1463	6.837	178.2	B₂	0.9523
1459	6.853	17.19	B₂	0.9523
1449	6.899	5.097	A₁	0.9523
1444	6.926	683.7	B₂	0.9523
1443	6.928	22.76	A₁	0.9523
1435	6.968	27.77	A₁	0.9523
1428	7.004	1900	B₂	0.9523
1419	7.047	142.1	B₂	0.9523
1404	7.125	245.4	B₂	0.9523
1399	7.146	3.702	A₁	0.9523
1385	7.219	8.938	A₁	0.9523
1375	7.272	0.4385	B₂	0.9523
1370	7.299	4.208	A₁	0.9523
1354	7.388	0.3952	A₁	0.9523
1352	7.395	39.14	B₂	0.9523
1342	7.453	93.87	B₂	0.9523
1340	7.465	31.1	A₁	0.9523
1340	7.465	0.8206	B₂	0.9523
1330	7.518	74.9	B₂	0.9523
1323	7.558	137.6	A₁	0.9523
1314	7.609	131.5	B₂	0.9523
1314	7.612	2.779	A₁	0.9523
1310	7.636	74.68	B₂	0.9523
1308	7.647	1.628	A₁	0.9523
1298	7.707	18.66	A₁	0.9523
1296	7.717	305	B₂	0.9523
1288	7.766	2.099	B₂	0.9523
1284	7.786	6.758	A₁	0.9523
1279	7.818	23.89	A₁	0.9523
1276	7.836	195.4	B₂	0.9523
1271	7.871	0.9686	A₁	0.9523
1263	7.918	390.8	B₂	0.9523
1257	7.953	22.67	A₁	0.9523
1252	7.987	60.53	B₂	0.9523
1244	8.041	5.702	A₁	0.9523
1238	8.078	913.8	B₂	0.9523
1236	8.093	0.0413	A₁	0.9523
1231	8.122	564.2	B₂	0.9523
1227	8.147	0.6105	A₁	0.9523
1218	8.21	2615	B₂	0.9523
1208	8.28	92.18	B₂	0.9523
1207	8.283	0.162	A₁	0.9523
1197	8.354	0.0377	B₂	0.9523
1196	8.361	0.1281	A₁	0.9523
1175	8.509	76.77	B₂	0.9523
1175	8.514	0.2017	A₁	0.9523
1158	8.633	0.5214	A₁	0.9523
1158	8.638	4.494	B₂	0.9523
1140	8.772	721.8	B₂	0.9523
1139	8.777	0.741	A₁	0.9523
1114	8.979	13.96	A₁	0.9523
1112	8.996	3573	B₂	0.9523
1099	9.1	777.3	B₂	0.9523
1099	9.103	3.752	A₁	0.9523
1097	9.118	2.648	A₁	0.9523
1096	9.128	656.9	B₂	0.9523
1076	9.291	6177	B₂	0.9523
1065	9.387	0.9047	A₁	0.9523
1063	9.406	9.433	B₂	0.9523
1059	9.444	0.1536	A₁	0.9563
1047	9.547	1009	B₂	0.9563
1042	9.601	31.91	A₁	0.9563
1038	9.63	856.7	B₂	0.9563
1013	9.87	745.7	B₂	0.9563
1007	9.927	2.13	A₁	0.9563
989	10.11	18.58	A₁	0.9563
984.9	10.15	4.767	A₁	0.9563
974.5	10.26	1192	B₂	0.9563
959.7	10.42	0.0008	B₁	0.9563
959.7	10.42	0	A₂	0.9563
946.3	10.57	1.566	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	1438	B₂	0.9563
914.9	10.93	2.558	B₁	0.9563
913.2	10.95	0	A₂	0.9563
862.1	11.6	1.653	B₁	0.9563
859.6	11.63	0.3116	A₁	0.9563
852.7	11.73	39.38	B₂	0.9563
848.7	11.78	1.888	B₁	0.9563
847.8	11.8	0	A₂	0.9563
842.5	11.87	0	A₂	0.9563
841.6	11.88	2.215	B₁	0.9563
841	11.89	21.56	B₁	0.9563
841	11.89	56.83	B₂	0.9563
825.5	12.11	0	A₂	0.9563
823.7	12.14	3.418	B₁	0.9563
818.8	12.21	8.774	A₁	0.9563
815	12.27	0	A₂	0.9563
810.9	12.33	0.2917	B₁	0.9563
810.3	12.34	0.5564	A₁	0.9563
798.7	12.52	9.376	B₁	0.9563
796.9	12.55	0	A₂	0.9563
777.1	12.87	0	A₂	0.9563
774	12.92	68.74	B₁	0.9563
773.5	12.93	35.83	B₂	0.9563
761.8	13.13	0	A₂	0.9563
758.7	13.18	44.72	B₁	0.9563
753.8	13.27	5.249	A₁	0.9563
747.5	13.38	1.864	B₂	0.9563
740.4	13.51	0	A₂	0.9563
740.3	13.51	170.4	B₁	0.9563
730.8	13.68	0	A₂	0.9563
726.8	13.76	21.91	B₁	0.9563
725.1	13.79	13.37	B₁	0.9563
721.9	13.85	0	A₂	0.9563
715.6	13.98	0.1435	A₁	0.9563
711.2	14.06	0.0265	B₂	0.9563
692.8	14.43	0.5989	B₁	0.9563
690	14.49	0	A₂	0.9563
686	14.58	0.5183	A₁	0.9563
681	14.68	7.539	B₂	0.9563
677.3	14.76	6.053	B₁	0.9563
671.7	14.89	0	A₂	0.9563
661.4	15.12	0.0309	A₁	0.9563
646.7	15.46	6.131	A₁	0.9563
632.4	15.81	40.42	B₂	0.9563
627.3	15.94	0	A₂	0.9563
625.1	16	68.36	B₂	0.9563
620.6	16.11	1.181	A₁	0.9563
619.5	16.14	1.776	B₁	0.9563
618.1	16.18	43.08	B₂	0.9563
612.6	16.32	0.0368	A₁	0.9563
605.5	16.51	2.791	B₁	0.9563
590.2	16.94	0	A₂	0.9563
589.3	16.97	4.205	B₂	0.9563
581.9	17.18	0	A₂	0.9563
575.9	17.36	1.025	B₁	0.9563
556.7	17.96	24.78	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	0.2663	A₁	0.9563
497.5	20.1	0.1006	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	64.16	B₂	0.9563
459.6	21.76	0	A₂	0.9563
458.8	21.8	0.1123	A₁	0.9563
439.7	22.74	0	A₂	0.9563
439.5	22.75	243.5	B₂	0.9563
436.9	22.89	2.356	B₁	0.9563
414.7	24.11	282.3	B₂	0.9563
410.9	24.34	5.725	A₁	0.9563
402.2	24.87	0.2332	A₁	0.9563
400.2	24.99	2.547	B₁	0.9563
389.2	25.7	0	A₂	0.9563
355.4	28.14	32.48	B₂	0.9563
334.8	29.87	1.416	B₂	0.9563
326.5	30.63	0.429	B₁	0.9563
324.8	30.78	1.141	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	33.65	B₂	0.9563
281.1	35.58	0	A₂	0.9563
264.2	37.86	1.054	B₂	0.9563
231	43.29	0.198	B₁	0.9563
224.4	44.55	0.4882	A₁	0.9563
196.2	50.98	0	A₂	0.9563
175	57.13	0.3869	B₁	0.9563
145.8	68.57	0.0003	A₁	0.9563
143.8	69.52	0.6618	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	1.677	B₁	0.9563
104.4	95.76	0	A₂	0.9563
99.15	100.9	0.7968	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS