NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.171	7.866	A	0.9597
3148	3.176	40.82	A	0.9597
3147	3.178	11.75	A	0.9597
3133	3.192	9.064	A	0.9597
3127	3.198	2.109	A	0.9597
3124	3.201	55.66	A	0.9597
3121	3.204	54.99	A	0.9597
3118	3.207	100.3	A	0.9597
3118	3.207	29.32	A	0.9597
3106	3.22	0.4037	A	0.9597
3103	3.222	11.67	A	0.9597
3102	3.223	0.1313	A	0.9597
3100	3.226	32.31	A	0.9597
3099	3.226	3.862	A	0.9597
3099	3.227	3.162	A	0.9597
3099	3.227	15.4	A	0.9597
3095	3.231	5.308	A	0.9597
3094	3.232	1.935	A	0.9597
3092	3.235	8.039	A	0.9597
3085	3.242	34.54	A	0.9597
3083	3.244	21.58	A	0.9597
3083	3.244	14.39	A	0.9597
3081	3.246	30.56	A	0.9597
3081	3.246	25.21	A	0.9597
3078	3.248	3.814	A	0.9597
3077	3.25	7.911	A	0.9597
3072	3.255	0.1807	A	0.9597
3071	3.256	0.5981	A	0.9597
3071	3.256	0.167	A	0.9597
3068	3.259	0.3144	A	0.9597
1615	6.193	0.3095	A	0.9691
1611	6.207	44.85	A	0.9691
1610	6.212	18.32	A	0.9691
1602	6.241	94.83	A	0.9691
1599	6.253	2.778	A	0.9691
1598	6.258	78.02	A	0.9691
1594	6.273	237.2	A	0.9691
1586	6.306	189.5	A	0.9691
1581	6.327	1756	A	0.9691
1577	6.341	13.19	A	0.9691
1576	6.347	324.6	A	0.9691
1574	6.353	29.51	A	0.9691
1571	6.364	618.2	A	0.9691
1570	6.371	1895	A	0.9691
1555	6.43	148	A	0.9691
1548	6.461	66.93	A	0.9691
1533	6.524	19.04	A	0.9691
1514	6.605	49.41	A	0.9691
1509	6.626	219.9	A	0.9691
1504	6.649	73.71	A	0.9691
1501	6.661	98.05	A	0.9691
1496	6.686	4.463	A	0.9691
1490	6.712	125.7	A	0.9691
1485	6.736	20.96	A	0.9691
1474	6.785	30.88	A	0.9691
1471	6.799	57.92	A	0.9691
1464	6.831	60.36	A	0.9691
1455	6.872	129.1	A	0.9691
1453	6.881	56.82	A	0.9691
1447	6.909	67.96	A	0.9691
1446	6.916	57.51	A	0.9691
1441	6.942	24.94	A	0.9691
1437	6.96	28.86	A	0.9691
1429	6.998	898.7	A	0.9691
1424	7.022	84.86	A	0.9691
1410	7.094	63.72	A	0.9691
1405	7.119	0.9895	A	0.9691
1401	7.138	144.3	A	0.9691
1383	7.233	208.8	A	0.9691
1369	7.305	48.31	A	0.9691
1363	7.335	84.2	A	0.9691
1353	7.39	56.13	A	0.9691
1347	7.423	18.5	A	0.9691
1343	7.447	79.55	A	0.9691
1341	7.458	15.04	A	0.9691
1336	7.483	11.12	A	0.9691
1330	7.516	434.2	A	0.9691
1329	7.522	0.675	A	0.9691
1325	7.548	17.43	A	0.9691
1324	7.555	106	A	0.9691
1320	7.574	3.945	A	0.9691
1317	7.594	237.5	A	0.9691
1314	7.611	5.595	A	0.9691
1305	7.66	108	A	0.9691
1303	7.675	447.2	A	0.9691
1297	7.711	847.2	A	0.9691
1290	7.751	257.2	A	0.9691
1290	7.755	64.96	A	0.9691
1285	7.783	249.2	A	0.9691
1269	7.88	495.5	A	0.9691
1264	7.911	68.9	A	0.9691
1262	7.925	927.2	A	0.9691
1254	7.975	225.1	A	0.9691
1247	8.019	522.8	A	0.9691
1240	8.063	234.4	A	0.9691
1238	8.081	338.9	A	0.9691
1229	8.138	6.832	A	0.9691
1224	8.167	1.999	A	0.9691
1217	8.216	171.7	A	0.9691
1214	8.24	19.99	A	0.9691
1202	8.321	10.35	A	0.9691
1193	8.384	794.4	A	0.9691
1191	8.396	10.96	A	0.9691
1178	8.492	225.3	A	0.9691
1176	8.503	2.249	A	0.9691
1175	8.514	6.224	A	0.9691
1169	8.557	30.94	A	0.9691
1166	8.574	6.935	A	0.9691
1156	8.652	16.84	A	0.9691
1133	8.828	2.606	A	0.9691
1128	8.869	88.3	A	0.9691
1118	8.941	22.33	A	0.9691
1111	9	2.862	A	0.9691
1110	9.01	405.8	A	0.9691
1107	9.034	10.85	A	0.9691
1099	9.098	61.17	A	0.9691
1092	9.161	121.8	A	0.9691
1086	9.205	4.995	A	0.9794
1075	9.301	18.27	A	0.9794
1072	9.326	0.1552	A	0.9794
1070	9.344	9.218	A	0.9794
1062	9.413	12.92	A	0.9794
1061	9.422	2.766	A	0.9794
1056	9.472	0.5311	A	0.9794
1028	9.732	8.021	A	0.9794
1003	9.968	0.394	A	0.9794
1001	9.99	0.8307	A	0.9794
997	10.03	170.8	A	0.9794
994.8	10.05	17.55	A	0.9794
988.9	10.11	30.97	A	0.9794
974.7	10.26	0.066	A	0.9794
973.3	10.27	0.088	A	0.9794
969.8	10.31	0.0139	A	0.9794
966.8	10.34	0.0217	A	0.9794
966.4	10.35	0.2363	A	0.9794
961.2	10.4	0.0865	A	0.9794
953.9	10.48	0.0906	A	0.9794
931.7	10.73	1.501	A	0.9794
927.9	10.78	1.847	A	0.9794
925.6	10.8	62.64	A	0.9794
924.1	10.82	0.5613	A	0.9794
918.4	10.89	0.2746	A	0.9794
897.8	11.14	0.9279	A	0.9794
886.5	11.28	0.7597	A	0.9794
879.3	11.37	0.4133	A	0.9794
877.3	11.4	43.76	A	0.9794
867.1	11.53	13.03	A	0.9794
863.5	11.58	0.9051	A	0.9794
858.8	11.64	11.54	A	0.9794
857	11.67	1.304	A	0.9794
855	11.7	0.6065	A	0.9794
850.2	11.76	26.18	A	0.9794
846.9	11.81	145.7	A	0.9794
846	11.82	10.18	A	0.9794
839.5	11.91	22.26	A	0.9794
829.7	12.05	15.6	A	0.9794
823.4	12.15	0.6265	A	0.9794
821.1	12.18	15.37	A	0.9794
808.8	12.36	3.675	A	0.9794
800	12.5	45.36	A	0.9794
799.2	12.51	8.585	A	0.9794
783	12.77	72.51	A	0.9794
779.8	12.82	0.6351	A	0.9794
769.8	12.99	0.291	A	0.9794
763.1	13.11	10.86	A	0.9794
757.4	13.2	71.36	A	0.9794
756.5	13.22	16.49	A	0.9794
754.3	13.26	60.66	A	0.9794
749.3	13.35	26.06	A	0.9794
748.8	13.35	4.822	A	0.9794
746.6	13.39	9.197	A	0.9794
733.4	13.64	31.08	A	0.9794
731	13.68	0.1914	A	0.9794
730	13.7	7.949	A	0.9794
722.7	13.84	1.366	A	0.9794
721.6	13.86	2.517	A	0.9794
719.7	13.89	104.3	A	0.9794
717.5	13.94	10.8	A	0.9794
709.8	14.09	9.443	A	0.9794
701.7	14.25	1.648	A	0.9794
695.8	14.37	24.51	A	0.9794
690.9	14.47	1.308	A	0.9794
687.7	14.54	4.328	A	0.9794
685.2	14.59	18.94	A	0.9794
680.7	14.69	0.7889	A	0.9794
666	15.02	17.84	A	0.9794
657.7	15.2	0.1835	A	0.9794
648.9	15.41	6.46	A	0.9794
646.1	15.48	3.98	A	0.9794
638.8	15.66	1.037	A	0.9794
632.1	15.82	29.63	A	0.9794
623.6	16.04	14.63	A	0.9794
618.4	16.17	41.25	A	0.9794
617.1	16.21	6.916	A	0.9794
614.3	16.28	4.048	A	0.9794
601.8	16.62	0.2346	A	0.9794
593.7	16.84	1.475	A	0.9794
589.1	16.98	17.34	A	0.9794
584.1	17.12	3.874	A	0.9794
570.3	17.54	19.35	A	0.9794
556	17.99	0.4459	A	0.9794
549.6	18.19	3.458	A	0.9794
546.6	18.3	11.66	A	0.9794
545.7	18.33	10.19	A	0.9794
536.1	18.65	0.228	A	0.9794
528.4	18.92	2.203	A	0.9794
524.4	19.07	16.57	A	0.9794
519.6	19.24	0.6106	A	0.9794
508.6	19.66	0.613	A	0.9794
499.2	20.03	0.6268	A	0.9794
483	20.71	7.229	A	0.9794
479.5	20.85	0.5447	A	0.9794
473.3	21.13	0.1672	A	0.9794
466.9	21.42	0.683	A	0.9794
457.6	21.85	0.8855	A	0.9794
447	22.37	0.2722	A	0.9794
444.2	22.51	1.492	A	0.9794
438.3	22.81	0.2679	A	0.9794
437.9	22.84	1.427	A	0.9794
428.8	23.32	17.12	A	0.9794
424.7	23.55	30.74	A	0.9794
415.6	24.06	1.976	A	0.9794
410.2	24.38	4.641	A	0.9794
403	24.81	1.554	A	0.9794
402.8	24.82	3.039	A	0.9794
395.8	25.26	0.624	A	0.9794
371.5	26.92	0.6583	A	0.9794
354.3	28.22	0.7674	A	0.9794
341.2	29.31	3.187	A	0.9794
329.9	30.31	0.8111	A	0.9794
318.9	31.36	0.9857	A	0.9794
309.8	32.28	24.06	A	0.9794
306.4	32.64	5.28	A	0.9794
301.7	33.15	48.66	A	0.9794
287.6	34.77	31.34	A	0.9794
270.9	36.91	0.2316	A	0.9794
265.7	37.63	3.486	A	0.9794
260.3	38.42	4.692	A	0.9794
244.4	40.91	10.42	A	0.9794
231.7	43.16	0.7109	A	0.9794
208.4	47.98	0.6035	A	0.9794
204	49.01	0.5247	A	0.9794
189.4	52.78	0.2897	A	0.9794
179.1	55.84	1.492	A	0.9794
164	60.97	4.069	A	0.9794
151.6	65.98	1.001	A	0.9794
140.2	71.3	1.98	A	0.9794
136.6	73.19	4.53	A	0.9794
117	85.47	0.0534	A	0.9794
115.2	86.77	0.366	A	0.9794
109.6	91.27	1.188	A	0.9794
99.46	100.5	0.7547	A	0.9794
83.52	119.7	0.7364	A	0.9794
79.33	126.1	0.1539	A	0.9794
68.11	146.8	0.1475	A	0.9794
59.27	168.7	0.1	A	0.9794
55.25	181	0.3538	A	0.9794
41.8	239.3	0.3631	A	0.9794
38.09	262.5	0.3184	A	0.9794
31.63	316.2	0.0483	A	0.9794
23.06	433.7	0.0097	A	0.9794
12.28	814.1	0.0214	A	0.9794
6.261	1597	0.0224	A	0.9794
3.008	3324	0.0112	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