NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3109	3.216	57.04	A₁	0.9595
3107	3.219	151.5	A₁	0.9595
3106	3.22	235.9	B₂	0.9595
3105	3.22	19.72	A₁	0.9595
3100	3.226	23.64	B₂	0.9595
3098	3.228	7.734	A₁	0.9595
3097	3.228	3.566	B₂	0.9595
3094	3.232	27.69	A₁	0.9595
3087	3.24	4.082	B₂	0.9595
3084	3.242	7.565	B₂	0.9595
3083	3.243	0.0111	A₁	0.9595
3082	3.245	10.06	B₂	0.9595
3072	3.255	0.0011	A₁	0.9595
3070	3.258	10.27	B₂	0.9595
3069	3.258	0.3096	A₁	0.9595
3065	3.262	5.827	B₂	0.9595
3057	3.271	40.26	A₁	0.9595
3057	3.271	121.1	B₂	0.9595
3040	3.29	6.012	A₁	0.9595
3040	3.29	0.0072	B₂	0.9595
3039	3.29	207	A₁	0.9595
3038	3.291	37.81	B₂	0.9595
1589	6.292	40.82	B₂	0.9523
1583	6.316	0.8385	A₁	0.9523
1574	6.353	192.1	B₂	0.9523
1572	6.362	1.007	A₁	0.9523
1563	6.396	14.97	B₂	0.9523
1562	6.403	22.47	A₁	0.9523
1561	6.405	122.4	B₂	0.9523
1547	6.464	186.2	B₂	0.9523
1547	6.464	2.602	A₁	0.9523
1532	6.529	34.8	B₂	0.9523
1532	6.529	1029	A₁	0.9523
1529	6.539	100.3	A₁	0.9523
1520	6.581	0.0182	B₂	0.9523
1516	6.595	88.52	A₁	0.9523
1511	6.617	73.66	A₁	0.9523
1503	6.654	146.7	A₁	0.9523
1501	6.664	4	B₂	0.9523
1479	6.763	8.444	A₁	0.9523
1478	6.768	68.51	B₂	0.9523
1469	6.809	3.226	B₂	0.9523
1464	6.833	22.42	A₁	0.9523
1461	6.845	222.8	B₂	0.9523
1445	6.918	260	B₂	0.9523
1441	6.942	20.97	A₁	0.9523
1436	6.963	123	B₂	0.9523
1429	6.996	0.6869	A₁	0.9523
1427	7.008	18.65	B₂	0.9523
1419	7.046	41.02	A₁	0.9523
1409	7.098	15.83	B₂	0.9523
1394	7.174	8.481	B₂	0.9523
1393	7.178	2.609	A₁	0.9523
1383	7.228	1.894	A₁	0.9523
1372	7.287	0.4871	B₂	0.9523
1369	7.306	24.09	A₁	0.9523
1360	7.351	0.0434	B₂	0.9523
1350	7.409	29.25	A₁	0.9523
1341	7.457	2.286	B₂	0.9523
1340	7.462	25.12	A₁	0.9523
1336	7.485	43.72	B₂	0.9523
1334	7.495	87.84	A₁	0.9523
1326	7.543	0.646	A₁	0.9523
1324	7.551	93.81	A₁	0.9523
1320	7.574	207.8	B₂	0.9523
1315	7.603	70.01	B₂	0.9523
1314	7.613	0.6717	A₁	0.9523
1303	7.674	2.759	A₁	0.9523
1302	7.681	69.21	B₂	0.9523
1301	7.686	112.8	B₂	0.9523
1294	7.726	196.6	A₁	0.9523
1284	7.79	170	B₂	0.9523
1276	7.837	289.1	A₁	0.9523
1271	7.867	0.1981	A₁	0.9523
1258	7.948	15.36	A₁	0.9523
1253	7.98	19.78	B₂	0.9523
1242	8.052	838.8	A₁	0.9523
1241	8.056	89.68	B₂	0.9523
1238	8.077	223.4	A₁	0.9523
1232	8.119	24.88	B₂	0.9523
1230	8.128	86.8	A₁	0.9523
1222	8.184	12.22	B₂	0.9523
1220	8.199	5.112	A₁	0.9523
1210	8.262	311.5	A₁	0.9523
1197	8.355	19.82	B₂	0.9523
1183	8.456	93.53	A₁	0.9523
1179	8.48	132.1	B₂	0.9523
1174	8.521	0.0143	A₁	0.9523
1173	8.528	99.52	B₂	0.9523
1160	8.617	147.6	B₂	0.9523
1155	8.66	63.29	B₂	0.9523
1151	8.69	42.92	A₁	0.9523
1126	8.877	53.42	A₁	0.9523
1124	8.893	1.01	A₁	0.9523
1113	8.987	7.269	B₂	0.9523
1097	9.119	0.0276	B₂	0.9523
1087	9.196	14.03	B₂	0.9523
1082	9.246	79.66	A₁	0.9523
1071	9.337	2.538	B₂	0.9523
1067	9.375	15.57	A₁	0.9523
1056	9.472	5.051	B₂	0.9563
1046	9.557	69.45	A₁	0.9563
1039	9.621	29.21	A₁	0.9563
1032	9.692	109.9	B₂	0.9563
1005	9.948	0.6933	B₂	0.9563
989	10.11	0.1431	B₂	0.9563
984.3	10.16	31.88	A₁	0.9563
959.1	10.43	0.0181	B₁	0.9563
958.7	10.43	0	A₂	0.9563
943.7	10.6	0.5639	B₁	0.9563
937.1	10.67	0.6595	A₁	0.9563
935.7	10.69	0	A₂	0.9563
933.5	10.71	0.2663	B₁	0.9563
930.3	10.75	0.992	A₁	0.9563
925.6	10.8	0	A₂	0.9563
921.1	10.86	0.7252	B₁	0.9563
912.3	10.96	0	A₂	0.9563
906.1	11.04	1.796	B₁	0.9563
902.1	11.09	0	A₂	0.9563
895	11.17	50.2	B₂	0.9563
867.2	11.53	3.258	B₂	0.9563
843.2	11.86	0.4762	B₁	0.9563
842.5	11.87	0	A₂	0.9563
840.4	11.9	0.0914	B₁	0.9563
836	11.96	24.38	B₂	0.9563
835.1	11.98	40.3	A₁	0.9563
830.9	12.04	25.82	A₁	0.9563
829.6	12.05	0	A₂	0.9563
819.1	12.21	0	A₂	0.9563
805	12.42	0.7737	B₂	0.9563
799.7	12.5	0.3428	B₁	0.9563
797.3	12.54	0	A₂	0.9563
794.3	12.59	0	A₂	0.9563
788.5	12.68	12.03	B₁	0.9563
778.8	12.84	66.98	B₁	0.9563
776.5	12.88	0	A₂	0.9563
773.3	12.93	1.431	B₂	0.9563
763.8	13.09	0.1681	A₁	0.9563
758	13.19	17.27	B₁	0.9563
756.6	13.22	0	A₂	0.9563
747.7	13.37	180.5	B₁	0.9563
746.8	13.39	0	A₂	0.9563
745.3	13.42	1.517	A₁	0.9563
732.2	13.66	0	A₂	0.9563
726.2	13.77	10.56	B₁	0.9563
723.8	13.82	0	A₂	0.9563
721.3	13.86	4.376	B₁	0.9563
718.9	13.91	18.23	B₁	0.9563
716.8	13.95	0.1196	B₂	0.9563
704.7	14.19	0	A₂	0.9563
699.3	14.3	25.89	A₁	0.9563
678	14.75	0.2894	B₂	0.9563
674.3	14.83	0.446	B₁	0.9563
669	14.95	0.1857	A₁	0.9563
657.1	15.22	0	A₂	0.9563
653.2	15.31	0.0977	B₂	0.9563
652.2	15.33	0	A₂	0.9563
639	15.65	12.56	A₁	0.9563
627	15.95	1.198	B₂	0.9563
616.1	16.23	0.1951	A₁	0.9563
614.4	16.28	4.116	B₂	0.9563
611.9	16.34	0	A₂	0.9563
611.2	16.36	0.0149	B₁	0.9563
609.4	16.41	15.61	B₂	0.9563
602.6	16.6	0	A₂	0.9563
595.7	16.79	0.15	B₁	0.9563
571.2	17.51	0.1399	A₁	0.9563
571.1	17.51	0	A₂	0.9563
571	17.51	6.403	B₂	0.9563
569.5	17.56	0.1342	B₁	0.9563
548.3	18.24	0.5745	B₂	0.9563
546	18.32	35.53	A₁	0.9563
541.3	18.47	0.3026	B₁	0.9563
537.5	18.61	0	A₂	0.9563
536.6	18.64	0.0248	B₂	0.9563
531.2	18.82	0.0654	B₁	0.9563
514.1	19.45	0.0005	A₁	0.9563
498.1	20.08	0	A₂	0.9563
492.7	20.3	2.597	A₁	0.9563
488.5	20.47	0.0001	B₁	0.9563
474	21.1	0	A₂	0.9563
467.3	21.4	0.6967	B₁	0.9563
465	21.51	2.322	B₂	0.9563
460.5	21.71	0	A₂	0.9563
454.2	22.02	0.1501	A₁	0.9563
442.7	22.59	7.699	B₁	0.9563
435.3	22.97	31.62	B₂	0.9563
399.9	25.01	0.0057	B₂	0.9563
388.5	25.74	0.0832	B₂	0.9563
381.7	26.2	0	A₂	0.9563
380.1	26.31	0.0247	B₁	0.9563
379.6	26.35	3.869	A₁	0.9563
354.9	28.18	0	A₂	0.9563
345.7	28.93	0.8741	A₁	0.9563
335.9	29.77	0	A₂	0.9563
315.2	31.72	0.6865	B₁	0.9563
313.1	31.94	0.0259	A₁	0.9563
293.1	34.12	16.74	B₂	0.9563
292.6	34.18	0	A₂	0.9563
291.9	34.26	0.0003	B₁	0.9563
280.5	35.65	0.4329	A₁	0.9563
272.9	36.65	0.1656	B₁	0.9563
264.2	37.85	0	A₂	0.9563
254.8	39.25	1.488	B₁	0.9563
229	43.66	1.27	A₁	0.9563
221.8	45.09	4.361	B₂	0.9563
197	50.77	0	A₂	0.9563
192.3	52.01	3.151	B₂	0.9563
168.4	59.4	0.2828	B₁	0.9563
138.8	72.06	0.5369	A₁	0.9563
135.2	73.97	0.4797	B₁	0.9563
133.8	74.75	0	A₂	0.9563
113.9	87.77	0	A₂	0.9563
103.7	96.4	0.0028	B₁	0.9563
79.13	126.4	0.6416	B₁	0.9563
76.78	130.2	0	A₂	0.9563
73.24	136.5	0.1544	B₁	0.9563
36.9	271	0	A₂	0.9563
25.68	389.4	0	A₂	0.9563
24.95	400.9	0.0185	B₁	0.9563
14.88	672.1	0.0037	B₁	0.9563
6.773	1476	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:

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