NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3117	3.208	0	A₁'	0.9597
3117	3.208	106.9	E'	0.9597
3117	3.208	106.9	E'	0.9597
3111	3.215	11.25	E'	0.9597
3111	3.215	11.25	E'	0.9597
3110	3.215	0	A₂'	0.9597
3106	3.22	0	A₁'	0.9597
3105	3.221	24.83	E'	0.9597
3105	3.221	24.83	E'	0.9597
3095	3.231	3.455	E'	0.9597
3095	3.231	3.454	E'	0.9597
3093	3.233	0	A₂'	0.9597
3088	3.238	0	A₁'	0.9597
3087	3.24	7.35	E'	0.9597
3087	3.24	7.349	E'	0.9597
3082	3.244	1.599	E'	0.9597
3082	3.244	1.602	E'	0.9597
3081	3.245	0	A₂'	0.9597
3072	3.255	0	A₁'	0.9597
3072	3.255	71.02	E'	0.9597
3072	3.255	71.02	E'	0.9597
3059	3.27	3.28	E'	0.9597
3059	3.27	3.279	E'	0.9597
3059	3.27	0	A₂'	0.9597
1617	6.184	0	A₂'	0.9691
1617	6.186	0.1939	E'	0.9691
1617	6.186	0.194	E'	0.9691
1615	6.193	0	A₂'	0.9691
1613	6.199	1.519	E'	0.9691
1613	6.199	1.519	E'	0.9691
1602	6.243	1.296	E'	0.9691
1602	6.243	1.297	E'	0.9691
1594	6.273	0	A₁'	0.9691
1588	6.298	0.5813	E'	0.9691
1588	6.298	0.5814	E'	0.9691
1582	6.32	0	A₂'	0.9691
1560	6.409	0.6549	E'	0.9691
1560	6.409	0.655	E'	0.9691
1553	6.44	0	A₁'	0.9691
1550	6.45	0.3357	E'	0.9691
1550	6.45	0.3358	E'	0.9691
1547	6.464	0	A₁'	0.9691
1532	6.526	0.0487	E'	0.9691
1532	6.526	0.0487	E'	0.9691
1497	6.678	0	A₂'	0.9691
1493	6.698	6.544	E'	0.9691
1493	6.698	6.544	E'	0.9691
1483	6.741	0	A₁'	0.9691
1478	6.766	0	A₂'	0.9691
1473	6.789	38.08	E'	0.9691
1473	6.789	38.09	E'	0.9691
1451	6.89	8.3	E'	0.9691
1451	6.89	8.301	E'	0.9691
1441	6.94	13.11	E'	0.9691
1441	6.94	13.11	E'	0.9691
1438	6.954	0	A₁'	0.9691
1419	7.047	4.938	E'	0.9691
1419	7.047	4.938	E'	0.9691
1410	7.091	0	A₂'	0.9691
1408	7.102	0	A₁'	0.9691
1390	7.194	10.09	E'	0.9691
1390	7.194	10.09	E'	0.9691
1379	7.254	0	A₂'	0.9691
1372	7.29	0	A₁'	0.9691
1364	7.332	0.0243	E'	0.9691
1364	7.332	0.0242	E'	0.9691
1354	7.386	0	A₁'	0.9691
1349	7.413	0	A₂'	0.9691
1346	7.428	1.043	E'	0.9691
1346	7.428	1.042	E'	0.9691
1342	7.451	6.547	E'	0.9691
1342	7.451	6.547	E'	0.9691
1336	7.484	6.745	E'	0.9691
1336	7.484	6.746	E'	0.9691
1330	7.518	0	A₁'	0.9691
1327	7.538	0.3644	E'	0.9691
1327	7.538	0.3644	E'	0.9691
1309	7.639	0	A₁'	0.9691
1303	7.677	0	A₂'	0.9691
1298	7.706	7.915	E'	0.9691
1298	7.706	7.915	E'	0.9691
1281	7.806	0	A₁'	0.9691
1272	7.862	20.57	E'	0.9691
1272	7.862	20.57	E'	0.9691
1261	7.927	1.82	E'	0.9691
1261	7.927	1.82	E'	0.9691
1250	7.999	0	A₁'	0.9691
1250	8.001	0	A₂'	0.9691
1243	8.043	0.1564	E'	0.9691
1243	8.043	0.1564	E'	0.9691
1235	8.099	2.552	E'	0.9691
1235	8.099	2.552	E'	0.9691
1203	8.315	0	A₁'	0.9691
1202	8.319	0.0347	E'	0.9691
1202	8.319	0.0348	E'	0.9691
1197	8.351	0	A₂'	0.9691
1173	8.526	5.228	E'	0.9691
1173	8.526	5.229	E'	0.9691
1168	8.56	0	A₁'	0.9691
1158	8.638	0.4384	E'	0.9691
1158	8.638	0.4378	E'	0.9691
1155	8.655	0	A₂'	0.9691
1146	8.727	0	A₁'	0.9691
1137	8.798	1.095	E'	0.9691
1137	8.798	1.096	E'	0.9691
1098	9.108	0.2727	E'	0.9691
1098	9.108	0.2725	E'	0.9691
1090	9.171	0	A₂'	0.9691
1083	9.235	0.105	E'	0.9794
1083	9.235	0.1051	E'	0.9794
1064	9.397	0	A₁'	0.9794
1063	9.406	5.714	E'	0.9794
1063	9.406	5.714	E'	0.9794
1050	9.523	2.249	E'	0.9794
1050	9.523	2.249	E'	0.9794
1006	9.94	0	A₂'	0.9794
1003	9.973	0	A₁'	0.9794
986.8	10.13	0	A₂'	0.9794
958	10.44	0	E"	0.9794
958	10.44	0	E"	0.9794
957.6	10.44	0	A₁"	0.9794
957	10.45	0	A₁'	0.9794
930.2	10.75	2.461	E'	0.9794
930.2	10.75	2.461	E'	0.9794
929.5	10.76	0.4452	A₂"	0.9794
925.1	10.81	0	E"	0.9794
925.1	10.81	0	E"	0.9794
913.3	10.95	0	E"	0.9794
913.3	10.95	0	E"	0.9794
901.6	11.09	1.44	A₂"	0.9794
893.4	11.19	0	A₁"	0.9794
881.3	11.35	0	E"	0.9794
881.3	11.35	0	E"	0.9794
877.2	11.4	0.1977	E'	0.9794
877.2	11.4	0.1977	E'	0.9794
844.3	11.84	0	A₁"	0.9794
844.2	11.84	0	E"	0.9794
844.2	11.84	0	E"	0.9794
840.4	11.9	5.805	E'	0.9794
840.4	11.9	5.805	E'	0.9794
827.6	12.08	0	A₂'	0.9794
804.5	12.43	0	E"	0.9794
804.5	12.43	0	E"	0.9794
798.8	12.52	0	A₁"	0.9794
796.3	12.56	118.4	A₂"	0.9794
792.6	12.62	0	E"	0.9794
792.6	12.62	0	E"	0.9794
771.6	12.96	0	A₂'	0.9794
766	13.06	3.802	E'	0.9794
766	13.06	3.802	E'	0.9794
765.1	13.07	0	A₁'	0.9794
757.6	13.2	0	A₁"	0.9794
754.6	13.25	0	E"	0.9794
754.6	13.25	0	E"	0.9794
753.5	13.27	149.1	A₂"	0.9794
742	13.48	0	E"	0.9794
742	13.48	0	E"	0.9794
718.9	13.91	0	E"	0.9794
718.9	13.91	0	E"	0.9794
714.2	14	8.348	A₂"	0.9794
713.6	14.01	0	A₁"	0.9794
713	14.03	1.871	E'	0.9794
713	14.03	1.871	E'	0.9794
704.7	14.19	0	E"	0.9794
704.7	14.19	0	E"	0.9794
673.7	14.84	0	A₂'	0.9794
671.2	14.9	6.298	E'	0.9794
671.2	14.9	6.299	E'	0.9794
664.7	15.04	0	A₁"	0.9794
662.8	15.09	0	A₁'	0.9794
648.5	15.42	0	E"	0.9794
648.5	15.42	0	E"	0.9794
636.8	15.7	0.9215	E'	0.9794
636.8	15.7	0.9216	E'	0.9794
618.5	16.17	0	E"	0.9794
618.5	16.17	0	E"	0.9794
612.2	16.33	0	E"	0.9794
612.2	16.33	0	E"	0.9794
611.6	16.35	13.44	E'	0.9794
611.6	16.35	13.44	E'	0.9794
607.8	16.45	0	A₂'	0.9794
599.3	16.68	0.0686	A₂"	0.9794
586.2	17.06	0	A₁"	0.9794
577.3	17.32	0	A₂'	0.9794
568.1	17.6	0	E"	0.9794
568.1	17.6	0	E"	0.9794
567.9	17.61	2.058	E'	0.9794
567.9	17.61	2.058	E'	0.9794
558.9	17.89	0	A₁'	0.9794
548.7	18.22	0	A₁"	0.9794
547.4	18.27	0.0099	E'	0.9794
547.4	18.27	0.0099	E'	0.9794
534.5	18.71	0	E"	0.9794
534.5	18.71	0	E"	0.9794
508.2	19.68	0.1382	E'	0.9794
508.2	19.68	0.1382	E'	0.9794
499.6	20.02	0.0338	A₂"	0.9794
495.6	20.18	0	A₁"	0.9794
478.6	20.89	0	E"	0.9794
478.6	20.89	0	E"	0.9794
467.8	21.38	0	A₁'	0.9794
467.8	21.38	0	E"	0.9794
467.8	21.38	0	E"	0.9794
454.6	22	0	A₂'	0.9794
446	22.42	8.811	A₂"	0.9794
430.3	23.24	2.83	E'	0.9794
430.3	23.24	2.83	E'	0.9794
398.2	25.11	0	A₂'	0.9794
393.5	25.42	1.062	E'	0.9794
393.5	25.42	1.062	E'	0.9794
389.9	25.64	0	E"	0.9794
389.9	25.64	0	E"	0.9794
383.3	26.09	0	A₁'	0.9794
368.8	27.11	0	A₁"	0.9794
339.2	29.48	0	E"	0.9794
339.2	29.48	0	E"	0.9794
322.6	31	0.0001	E'	0.9794
322.6	31	0.0001	E'	0.9794
304	32.89	0.1498	A₂"	0.9794
301.5	33.17	0	A₁"	0.9794
300.1	33.32	0	E"	0.9794
300.1	33.32	0	E"	0.9794
264.4	37.82	1.272	A₂"	0.9794
257	38.9	0	E"	0.9794
257	38.9	0	E"	0.9794
234.8	42.6	0	A₁'	0.9794
229.8	43.52	0	A₂'	0.9794
227.6	43.94	0.0148	E'	0.9794
227.6	43.94	0.0149	E'	0.9794
174.5	57.32	0	E"	0.9794
174.5	57.32	0	E"	0.9794
142.9	70	1.772	A₂"	0.9794
138.3	72.3	0.2734	E'	0.9794
138.3	72.3	0.2733	E'	0.9794
124.7	80.19	0	E"	0.9794
124.7	80.19	0	E"	0.9794
77.45	129.1	1.295	A₂"	0.9794
77.14	129.6	0	A₁"	0.9794
73.62	135.8	0	E"	0.9794
73.62	135.8	0	E"	0.9794
37.51	266.6	0	A₁"	0.9794
35.9	278.6	0	E"	0.9794
35.9	278.6	0	E"	0.9794
19.81	504.8	0.1227	A₂"	0.9794
15.24	656.2	0	E"	0.9794
15.24	656.2	0	E"	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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