NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.172	3.648	A	0.9597
3137	3.188	0.2042	B	0.9597
3135	3.19	3.456	A	0.9597
3134	3.19	19.72	B	0.9597
3133	3.192	6.928	A	0.9597
3128	3.197	5.379	A	0.9597
3128	3.197	40.54	B	0.9597
3126	3.198	0.1255	B	0.9597
3115	3.21	0.0203	A	0.9597
3114	3.211	0.1339	B	0.9597
3112	3.214	0.9658	A	0.9597
3109	3.217	7.064	A	0.9597
3109	3.217	2.527	B	0.9597
3106	3.22	4.792	A	0.9597
3105	3.22	1.111	B	0.9597
3105	3.221	0.6965	B	0.9597
3094	3.232	0.4819	A	0.9597
3094	3.232	6.448	B	0.9597
3094	3.232	2.929	A	0.9597
3094	3.233	0.6426	B	0.9597
3092	3.234	0.1229	A	0.9597
3092	3.234	5.827	B	0.9597
3084	3.243	0.0992	A	0.9597
3084	3.243	0.8303	B	0.9597
1602	6.243	109.6	A	0.9691
1601	6.246	45.83	B	0.9691
1598	6.259	6.004	B	0.9691
1591	6.284	2.105	A	0.9691
1577	6.343	53.62	A	0.9691
1569	6.375	148.6	B	0.9691
1568	6.379	31.5	A	0.9691
1567	6.383	112	B	0.9691
1556	6.428	124.3	B	0.9691
1555	6.431	98.69	A	0.9691
1551	6.446	645	B	0.9691
1550	6.452	138.8	A	0.9691
1529	6.541	37.78	B	0.9691
1525	6.555	3.875	A	0.9691
1521	6.575	8.425	B	0.9691
1519	6.582	39.83	A	0.9691
1502	6.658	2.972	A	0.9691
1496	6.685	7.469	A	0.9691
1493	6.7	217.9	B	0.9691
1490	6.712	30.21	A	0.9691
1488	6.722	106.4	B	0.9691
1473	6.789	252.3	B	0.9691
1470	6.805	510.9	B	0.9691
1463	6.835	0.1009	A	0.9691
1457	6.863	1.96	A	0.9691
1450	6.898	1629	B	0.9691
1443	6.929	289.7	B	0.9691
1443	6.931	59.17	A	0.9691
1429	7	18.96	B	0.9691
1421	7.037	88.02	B	0.9691
1418	7.05	0.002	A	0.9691
1409	7.095	1.383	A	0.9691
1396	7.165	1.103	B	0.9691
1385	7.222	11.12	B	0.9691
1384	7.223	0.049	A	0.9691
1381	7.239	80.28	A	0.9691
1365	7.327	255.4	B	0.9691
1362	7.343	11.38	A	0.9691
1352	7.395	117.1	A	0.9691
1351	7.4	79.54	B	0.9691
1345	7.434	0.0959	A	0.9691
1341	7.46	240.2	B	0.9691
1337	7.481	398.8	B	0.9691
1335	7.492	160.5	A	0.9691
1328	7.528	13.73	A	0.9691
1326	7.542	68.9	B	0.9691
1322	7.563	61.77	A	0.9691
1322	7.563	166.7	B	0.9691
1320	7.574	21.92	A	0.9691
1310	7.635	102.4	B	0.9691
1292	7.739	0.2737	A	0.9691
1289	7.757	174.4	B	0.9691
1278	7.824	142.9	A	0.9691
1270	7.873	282.6	B	0.9691
1264	7.911	6.117	A	0.9691
1254	7.976	12.95	A	0.9691
1251	7.996	12.55	B	0.9691
1250	7.998	104.6	A	0.9691
1235	8.097	13	A	0.9691
1235	8.098	1335	B	0.9691
1219	8.206	4.104	A	0.9691
1218	8.209	26.32	B	0.9691
1214	8.236	0.4703	A	0.9691
1198	8.348	936.2	B	0.9691
1193	8.382	424.4	B	0.9691
1185	8.439	0.591	A	0.9691
1179	8.483	467.7	B	0.9691
1171	8.537	19.3	A	0.9691
1166	8.576	99.54	B	0.9691
1149	8.699	5.082	A	0.9691
1138	8.789	16.19	A	0.9691
1126	8.88	1.392	B	0.9691
1114	8.974	61.38	B	0.9691
1111	9.001	0.5982	A	0.9691
1109	9.018	22.58	B	0.9691
1108	9.024	15.47	A	0.9691
1089	9.184	9.42	A	0.9691
1086	9.21	47.2	B	0.9691
1084	9.223	295.5	B	0.9794
1062	9.415	4.246	A	0.9794
1059	9.439	73.67	B	0.9794
1059	9.444	0.007	A	0.9794
1036	9.649	7.033	A	0.9794
1027	9.736	1.194	B	0.9794
995.3	10.05	10.55	A	0.9794
991.1	10.09	280.1	B	0.9794
990.5	10.1	0.0946	A	0.9794
990.4	10.1	93.74	B	0.9794
988.3	10.12	5.802	B	0.9794
981.2	10.19	0.0019	A	0.9794
980.4	10.2	0.5333	B	0.9794
974.6	10.26	0.0009	A	0.9794
973.4	10.27	0.0989	B	0.9794
951	10.51	0.0564	A	0.9794
942.5	10.61	0.9248	B	0.9794
942.2	10.61	0.0033	A	0.9794
928.5	10.77	4.993	A	0.9794
910.9	10.98	0.082	B	0.9794
909.3	11	0.0178	A	0.9794
898.1	11.14	0.4173	B	0.9794
897	11.15	0.0225	A	0.9794
888	11.26	14.3	B	0.9794
884.7	11.3	2.903	A	0.9794
861.9	11.6	6.573	B	0.9794
860.3	11.62	5.237	B	0.9794
855.9	11.68	0.0105	A	0.9794
843.1	11.86	16.96	B	0.9794
841.8	11.88	0.3136	A	0.9794
830	12.05	0.6584	A	0.9794
820.5	12.19	81.13	B	0.9794
818.3	12.22	18.14	B	0.9794
812.4	12.31	21.99	A	0.9794
807.8	12.38	0.2433	A	0.9794
804.5	12.43	0.0281	B	0.9794
789.9	12.66	1.258	A	0.9794
786.3	12.72	115.7	B	0.9794
760.5	13.15	3.903	A	0.9794
760	13.16	69.58	B	0.9794
755.2	13.24	19.88	A	0.9794
750	13.33	49.84	B	0.9794
741.5	13.49	0.7488	A	0.9794
739.4	13.52	237.3	B	0.9794
738.4	13.54	85.88	B	0.9794
723.3	13.83	0.0613	A	0.9794
721.1	13.87	120.2	B	0.9794
714.2	14	9.462	B	0.9794
712.4	14.04	0.0009	A	0.9794
711.5	14.05	50.06	B	0.9794
709.6	14.09	0.1143	A	0.9794
704.1	14.2	5.396	B	0.9794
696.3	14.36	0.0135	A	0.9794
685.7	14.58	1.787	B	0.9794
682.1	14.66	1.103	A	0.9794
675.2	14.81	4.69	A	0.9794
669.1	14.95	0.0051	A	0.9794
659.9	15.15	0.5347	B	0.9794
645.9	15.48	23.54	A	0.9794
633.4	15.79	0.8173	B	0.9794
628	15.92	0.6729	A	0.9794
627.2	15.94	229.5	B	0.9794
621.7	16.09	4.665	A	0.9794
610.4	16.38	3.863	A	0.9794
609.6	16.4	3.959	B	0.9794
605.6	16.51	2.814	B	0.9794
595.5	16.79	3.804	B	0.9794
586.2	17.06	0.0447	A	0.9794
581.7	17.19	4.853	B	0.9794
576.8	17.34	1.498	B	0.9794
569.4	17.56	0.148	A	0.9794
560.9	17.83	0.8106	A	0.9794
542.3	18.44	0.1879	A	0.9794
540.3	18.51	84.09	B	0.9794
531.1	18.83	2.041	A	0.9794
523.9	19.09	1.354	B	0.9794
517.9	19.31	16.7	B	0.9794
515.1	19.41	0.0379	A	0.9794
511.4	19.55	5.606	B	0.9794
500.9	19.96	0.0806	A	0.9794
487.5	20.51	0.5212	A	0.9794
483.6	20.68	8.747	B	0.9794
470.2	21.27	0.0205	A	0.9794
465.9	21.46	2.025	B	0.9794
461.9	21.65	6.523	B	0.9794
452.4	22.11	0.2254	B	0.9794
444.8	22.48	0.0911	A	0.9794
440.3	22.71	0.367	B	0.9794
431.7	23.17	2.787	B	0.9794
431.1	23.2	0.0197	A	0.9794
423.2	23.63	0.8475	A	0.9794
403.6	24.77	0.0164	A	0.9794
369.1	27.09	0.0061	A	0.9794
360.9	27.71	0.0425	B	0.9794
358.5	27.89	23.06	B	0.9794
334.9	29.86	0.0062	A	0.9794
326.8	30.6	5.534	B	0.9794
325.6	30.72	40.12	B	0.9794
324.5	30.82	0.1002	A	0.9794
313.6	31.89	0.2542	A	0.9794
300.7	33.26	71.27	B	0.9794
296.6	33.72	22.75	B	0.9794
294.1	34	0.0224	A	0.9794
268.9	37.19	16.49	B	0.9794
265.6	37.65	0.0037	A	0.9794
250.6	39.9	0.0472	B	0.9794
242.2	41.29	1.004	A	0.9794
215.2	46.46	0.0216	A	0.9794
204.6	48.87	0.5212	A	0.9794
188.9	52.95	1.083	B	0.9794
175.3	57.03	0.0197	A	0.9794
167.2	59.81	4.798	B	0.9794
147.1	68	5.759	B	0.9794
128.3	77.93	0.0114	A	0.9794
127.9	78.16	0.5003	B	0.9794
112.8	88.65	0.0012	A	0.9794
110.7	90.36	1.211	B	0.9794
99.5	100.5	0.0465	A	0.9794
80.17	124.7	0.0605	A	0.9794
70.88	141.1	1.349	B	0.9794
57.16	174.9	0.0623	A	0.9794
43.8	228.3	0.6242	B	0.9794
39.05	256.1	1.289	B	0.9794
22.83	437.9	0.0038	A	0.9794
15.66	638.5	0.2424	B	0.9794
10.96	912.8	0.0151	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