NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	12.18	A	0.9597
3121	3.204	22.11	A	0.9597
3112	3.213	4.515	A	0.9597
3103	3.223	54.22	A	0.9597
3103	3.223	163.4	A	0.9597
3101	3.225	118.4	A	0.9597
3101	3.225	84.39	A	0.9597
3095	3.231	13.83	A	0.9597
3092	3.234	29.33	A	0.9597
3091	3.235	14.63	A	0.9597
3091	3.236	1.761	A	0.9597
3086	3.241	4.263	A	0.9597
3084	3.243	7.644	A	0.9597
3082	3.244	4.436	A	0.9597
3081	3.246	10.85	A	0.9597
3080	3.247	6.513	A	0.9597
3079	3.248	6.115	A	0.9597
3069	3.259	11.42	A	0.9597
3066	3.261	10.29	A	0.9597
3061	3.267	115.9	A	0.9597
3059	3.27	61.03	A	0.9597
3057	3.271	91.84	A	0.9597
3049	3.28	45.67	A	0.9597
3045	3.284	69.09	A	0.9597
3045	3.285	52.36	A	0.9597
3042	3.288	27.95	A	0.9597
3041	3.289	16.14	A	0.9597
3039	3.29	61.53	A	0.9597
1608	6.221	4.627	A	0.9691
1607	6.223	12.14	A	0.9691
1605	6.229	7.236	A	0.9691
1597	6.261	1.794	A	0.9691
1594	6.272	176.9	A	0.9691
1585	6.308	687.6	A	0.9691
1579	6.332	35.64	A	0.9691
1579	6.332	116.7	A	0.9691
1578	6.339	186.1	A	0.9691
1571	6.367	967.8	A	0.9691
1567	6.38	1540	A	0.9691
1563	6.396	993.7	A	0.9691
1555	6.433	3.414	A	0.9691
1546	6.467	546.4	A	0.9691
1540	6.494	86.18	A	0.9691
1536	6.51	20.62	A	0.9691
1522	6.571	152.7	A	0.9691
1516	6.598	42.79	A	0.9691
1508	6.632	92.87	A	0.9691
1496	6.684	209.4	A	0.9691
1491	6.706	2.229	A	0.9691
1488	6.721	10.46	A	0.9691
1478	6.766	175	A	0.9691
1472	6.791	70.15	A	0.9691
1471	6.797	63.71	A	0.9691
1468	6.813	28.11	A	0.9691
1464	6.831	218.4	A	0.9691
1457	6.862	80.69	A	0.9691
1454	6.878	11.8	A	0.9691
1444	6.923	18	A	0.9691
1434	6.974	74.94	A	0.9691
1432	6.984	1.01	A	0.9691
1426	7.011	44.24	A	0.9691
1413	7.079	41.23	A	0.9691
1403	7.128	16.41	A	0.9691
1398	7.151	23.86	A	0.9691
1383	7.23	81.46	A	0.9691
1372	7.286	2.441	A	0.9691
1371	7.291	101.5	A	0.9691
1364	7.334	108.8	A	0.9691
1360	7.355	18.06	A	0.9691
1349	7.414	31.15	A	0.9691
1345	7.434	86.66	A	0.9691
1343	7.445	17.44	A	0.9691
1341	7.458	103.5	A	0.9691
1333	7.504	100.6	A	0.9691
1331	7.511	148.7	A	0.9691
1326	7.541	284	A	0.9691
1320	7.575	93.44	A	0.9691
1320	7.578	109.7	A	0.9691
1314	7.61	474.5	A	0.9691
1305	7.66	45.95	A	0.9691
1301	7.689	1867	A	0.9691
1297	7.713	220.4	A	0.9691
1292	7.741	44	A	0.9691
1280	7.813	72.01	A	0.9691
1276	7.836	55.74	A	0.9691
1270	7.873	56.36	A	0.9691
1267	7.894	111.9	A	0.9691
1259	7.94	16.63	A	0.9691
1258	7.949	80.91	A	0.9691
1253	7.983	21.34	A	0.9691
1246	8.025	5.239	A	0.9691
1244	8.038	925	A	0.9691
1232	8.116	570.7	A	0.9691
1227	8.152	99	A	0.9691
1218	8.21	1243	A	0.9691
1216	8.227	1562	A	0.9691
1198	8.346	32.03	A	0.9691
1191	8.394	48.41	A	0.9691
1188	8.42	191.4	A	0.9691
1187	8.424	63.8	A	0.9691
1174	8.517	9.7	A	0.9691
1166	8.577	17.54	A	0.9691
1165	8.586	37.58	A	0.9691
1159	8.628	14.06	A	0.9691
1154	8.662	141.7	A	0.9691
1147	8.717	32.19	A	0.9691
1138	8.785	19.34	A	0.9691
1122	8.913	5.073	A	0.9691
1117	8.95	10.46	A	0.9691
1114	8.974	26.32	A	0.9691
1107	9.03	17.97	A	0.9691
1104	9.056	95.31	A	0.9691
1088	9.189	8.6	A	0.9691
1084	9.222	10.84	A	0.9691
1082	9.246	5.652	A	0.9691
1075	9.304	16.49	A	0.9794
1066	9.378	12.63	A	0.9794
1063	9.407	37.19	A	0.9794
1056	9.473	92.77	A	0.9794
1052	9.509	219.6	A	0.9794
1047	9.55	4.589	A	0.9794
1025	9.76	7.471	A	0.9794
998.5	10.01	60.97	A	0.9794
997.6	10.02	14.15	A	0.9794
988.2	10.12	17.33	A	0.9794
982.8	10.18	25.59	A	0.9794
942.2	10.61	1.6	A	0.9794
940.5	10.63	0.1179	A	0.9794
933	10.72	0.0016	A	0.9794
931.4	10.74	0.0111	A	0.9794
926.3	10.8	1.808	A	0.9794
921.9	10.85	1.947	A	0.9794
915.5	10.92	0.7019	A	0.9794
902.5	11.08	0.0555	A	0.9794
901.9	11.09	1.233	A	0.9794
896	11.16	2.551	A	0.9794
891.1	11.22	25.87	A	0.9794
876.6	11.41	37.82	A	0.9794
876.3	11.41	3.078	A	0.9794
868.7	11.51	54.12	A	0.9794
861.5	11.61	0.5529	A	0.9794
857.7	11.66	3.617	A	0.9794
850.4	11.76	3.712	A	0.9794
844.4	11.84	18.18	A	0.9794
837.7	11.94	7.08	A	0.9794
831.7	12.02	2.293	A	0.9794
829.8	12.05	15.3	A	0.9794
829.4	12.06	8.389	A	0.9794
822.8	12.15	1.096	A	0.9794
811.1	12.33	0.4045	A	0.9794
807.1	12.39	0.3909	A	0.9794
799.5	12.51	11.62	A	0.9794
793.7	12.6	1.173	A	0.9794
790.3	12.65	2.339	A	0.9794
782.2	12.78	1.608	A	0.9794
776.2	12.88	11.65	A	0.9794
774.7	12.91	7.157	A	0.9794
772.6	12.94	31.09	A	0.9794
771	12.97	195.4	A	0.9794
763.7	13.09	60.33	A	0.9794
761	13.14	3.516	A	0.9794
748.6	13.36	34.36	A	0.9794
747.4	13.38	0.4091	A	0.9794
746.1	13.4	70.84	A	0.9794
743.9	13.44	45.11	A	0.9794
741.8	13.48	2.1	A	0.9794
733.1	13.64	2.297	A	0.9794
729.6	13.71	17.62	A	0.9794
726.5	13.76	8.3	A	0.9794
723.9	13.81	8.832	A	0.9794
720.9	13.87	1.456	A	0.9794
715.1	13.98	0.4843	A	0.9794
706.1	14.16	0.9294	A	0.9794
698.7	14.31	3.779	A	0.9794
697.6	14.33	2.586	A	0.9794
696.2	14.36	17.79	A	0.9794
692.2	14.45	8.985	A	0.9794
683.4	14.63	1.076	A	0.9794
678.8	14.73	26.53	A	0.9794
658.4	15.19	2.516	A	0.9794
656.3	15.24	7.018	A	0.9794
654.5	15.28	9.05	A	0.9794
647.1	15.45	0.2269	A	0.9794
633.9	15.78	1.509	A	0.9794
628.6	15.91	12.15	A	0.9794
623.3	16.04	2.036	A	0.9794
619.3	16.15	0.5655	A	0.9794
612.9	16.32	2.682	A	0.9794
611.4	16.36	22.5	A	0.9794
607	16.47	1.928	A	0.9794
605.2	16.52	1.475	A	0.9794
598	16.72	0.0108	A	0.9794
592	16.89	1.992	A	0.9794
584.4	17.11	0.7838	A	0.9794
573.9	17.42	2.321	A	0.9794
570.3	17.54	4.472	A	0.9794
564.8	17.71	12.45	A	0.9794
552.4	18.1	0.0931	A	0.9794
551.7	18.13	0.2548	A	0.9794
540.6	18.5	0.8795	A	0.9794
535.5	18.67	0.2214	A	0.9794
522.5	19.14	0.5348	A	0.9794
518.2	19.3	4.249	A	0.9794
503.6	19.86	0.8766	A	0.9794
497.1	20.12	3.566	A	0.9794
492.9	20.29	0.44	A	0.9794
491.1	20.36	14.62	A	0.9794
482	20.75	1.634	A	0.9794
478.3	20.91	0.1311	A	0.9794
468	21.37	0.5687	A	0.9794
465.3	21.49	1.691	A	0.9794
460.8	21.7	0.3597	A	0.9794
452.4	22.1	7.571	A	0.9794
447	22.37	98.31	A	0.9794
444.4	22.5	4.012	A	0.9794
429.9	23.26	12.28	A	0.9794
428.5	23.34	4.268	A	0.9794
417	23.98	4.923	A	0.9794
402.9	24.82	9.624	A	0.9794
398.1	25.12	15.05	A	0.9794
388.8	25.72	20.07	A	0.9794
372.1	26.88	2.104	A	0.9794
350.5	28.53	2.029	A	0.9794
338.8	29.51	9.62	A	0.9794
327.9	30.49	0.5884	A	0.9794
323.5	30.91	0.2171	A	0.9794
314.2	31.83	1.709	A	0.9794
300.4	33.28	0.9589	A	0.9794
297.2	33.65	4.537	A	0.9794
294.6	33.95	55.04	A	0.9794
292	34.25	21.26	A	0.9794
285.3	35.05	0.4899	A	0.9794
273.1	36.62	0.3952	A	0.9794
269.9	37.05	0.8344	A	0.9794
250.7	39.89	0.7415	A	0.9794
231.6	43.19	0.3714	A	0.9794
203.3	49.2	0.3232	A	0.9794
188.2	53.14	0.223	A	0.9794
181.3	55.16	0.4534	A	0.9794
163.6	61.14	0.0237	A	0.9794
150	66.67	0.6367	A	0.9794
143	69.94	0.1318	A	0.9794
139.6	71.61	0.0738	A	0.9794
133	75.2	0.2816	A	0.9794
122.8	81.43	0.1369	A	0.9794
115.2	86.77	1.222	A	0.9794
109.3	91.52	0.2068	A	0.9794
84.5	118.3	0.1644	A	0.9794
73.7	135.7	0.0062	A	0.9794
70.63	141.6	0.0067	A	0.9794
63.93	156.4	0.0359	A	0.9794
49.85	200.6	0.0749	A	0.9794
44.3	225.7	0.1148	A	0.9794
31.69	315.6	0.0029	A	0.9794
24.02	416.2	0.0604	A	0.9794
16.6	602.3	0.0088	A	0.9794
10.25	976	0.0014	A	0.9794
6.772	1477	0.0056	A	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