NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3091	3.235	0	A_G	0.9597
3091	3.235	95.77	B_U	0.9597
3078	3.249	0	A_G	0.9597
3078	3.249	63.62	B_U	0.9597
3073	3.254	0	A_G	0.9597
3073	3.254	15.64	B_U	0.9597
3069	3.259	0	A_G	0.9597
3069	3.259	30.08	B_U	0.9597
3065	3.262	34.87	B_U	0.9597
3065	3.263	0	A_G	0.9597
3064	3.263	0	A_G	0.9597
3064	3.263	56.3	B_U	0.9597
3063	3.265	0	A_G	0.9597
3063	3.265	6.755	B_U	0.9597
3062	3.266	0	A_G	0.9597
3062	3.266	3.433	B_U	0.9597
3061	3.267	0	A_G	0.9597
3061	3.267	7.67	B_U	0.9597
3060	3.268	1.608	B_U	0.9597
3060	3.268	0	A_G	0.9597
1624	6.159	0	A_G	0.9691
1623	6.161	53.2	B_U	0.9691
1606	6.225	56.17	B_U	0.9691
1605	6.229	0	A_G	0.9691
1587	6.301	0	A_G	0.9691
1582	6.321	92.29	B_U	0.9691
1580	6.329	0	A_G	0.9691
1572	6.362	0	A_G	0.9691
1571	6.367	382.3	B_U	0.9691
1566	6.384	220.8	B_U	0.9691
1558	6.418	0	A_G	0.9691
1553	6.438	50.36	B_U	0.9691
1551	6.447	0	A_G	0.9691
1543	6.481	166.4	B_U	0.9691
1533	6.525	0	A_G	0.9691
1531	6.532	97.74	B_U	0.9691
1525	6.559	0	A_G	0.9691
1502	6.657	20.41	B_U	0.9691
1501	6.662	0	A_G	0.9691
1500	6.669	209.6	B_U	0.9691
1483	6.745	0	A_G	0.9691
1476	6.776	0	A_G	0.9691
1472	6.793	16.13	B_U	0.9691
1471	6.8	0	A_G	0.9691
1459	6.856	73.73	B_U	0.9691
1451	6.893	2.055	B_U	0.9691
1446	6.918	0	A_G	0.9691
1443	6.932	92.76	B_U	0.9691
1432	6.985	11.18	B_U	0.9691
1430	6.993	0	A_G	0.9691
1425	7.02	0	A_G	0.9691
1420	7.045	0	A_G	0.9691
1416	7.063	47.43	B_U	0.9691
1414	7.071	22.23	B_U	0.9691
1403	7.128	54.17	B_U	0.9691
1400	7.143	0	A_G	0.9691
1398	7.151	20.7	B_U	0.9691
1396	7.162	0	A_G	0.9691
1391	7.19	0	A_G	0.9691
1391	7.191	74.12	B_U	0.9691
1384	7.225	0	A_G	0.9691
1380	7.249	3.527	B_U	0.9691
1376	7.266	0	A_G	0.9691
1366	7.318	0	A_G	0.9691
1364	7.334	58.39	B_U	0.9691
1360	7.352	35.12	B_U	0.9691
1359	7.357	0	A_G	0.9691
1345	7.433	78.19	B_U	0.9691
1338	7.472	198.9	B_U	0.9691
1337	7.48	0	A_G	0.9691
1329	7.525	0	A_G	0.9691
1327	7.536	0	A_G	0.9691
1324	7.553	6.301	B_U	0.9691
1314	7.608	526.9	B_U	0.9691
1310	7.631	0	A_G	0.9691
1298	7.705	126.7	B_U	0.9691
1297	7.71	0	A_G	0.9691
1283	7.792	126.6	B_U	0.9691
1272	7.86	0	A_G	0.9691
1245	8.035	46.18	B_U	0.9691
1233	8.113	0	A_G	0.9691
1228	8.146	46.63	B_U	0.9691
1206	8.29	0	A_G	0.9691
1200	8.335	0	A_G	0.9691
1197	8.354	71.35	B_U	0.9691
1195	8.367	0	A_G	0.9691
1189	8.407	0	A_G	0.9691
1187	8.427	21.43	B_U	0.9691
1183	8.451	0	A_G	0.9691
1180	8.475	40.72	B_U	0.9691
1177	8.494	122.8	B_U	0.9691
1171	8.543	64.3	B_U	0.9691
1169	8.557	0	A_G	0.9691
1168	8.564	0	A_G	0.9691
1161	8.613	33.46	B_U	0.9691
1145	8.735	0	A_G	0.9691
1135	8.811	0.4269	B_U	0.9691
1103	9.067	54.57	B_U	0.9691
1101	9.081	0	A_G	0.9691
1085	9.219	0	A_G	0.9794
1084	9.225	1.566	B_U	0.9691
1079	9.264	23.19	B_U	0.9794
1079	9.271	0	A_G	0.9794
1058	9.453	2.235	B_U	0.9794
1040	9.617	0	A_G	0.9794
1016	9.845	25.72	B_U	0.9794
975.5	10.25	14.52	B_U	0.9794
974	10.27	0	B_G	0.9794
973.9	10.27	1.843	A_U	0.9794
969.4	10.32	0	A_G	0.9794
969.2	10.32	0	B_G	0.9794
969	10.32	0.0003	A_U	0.9794
947.3	10.56	0	A_G	0.9794
921.5	10.85	0	B_G	0.9794
921.1	10.86	0.1734	A_U	0.9794
907.6	11.02	191.8	A_U	0.9794
904.5	11.06	0	B_G	0.9794
904.2	11.06	0	A_G	0.9794
902.9	11.08	51.87	B_U	0.9794
899.3	11.12	0	B_G	0.9794
892.4	11.21	1.194	A_U	0.9794
881	11.35	0.2102	A_U	0.9794
878.1	11.39	86.23	B_U	0.9794
874.2	11.44	0	B_G	0.9794
867.2	11.53	0	A_G	0.9794
860.5	11.62	0	B_G	0.9794
853.6	11.72	0.0021	A_U	0.9794
840.2	11.9	10.46	A_U	0.9794
835.9	11.96	0	B_G	0.9794
823.3	12.15	52.82	B_U	0.9794
822.1	12.16	0	A_G	0.9794
820.9	12.18	1.148	B_U	0.9794
803.3	12.45	0	A_G	0.9794
797.4	12.54	0	B_G	0.9794
794.4	12.59	19.75	A_U	0.9794
786.9	12.71	9.439	A_U	0.9794
785	12.74	0	B_G	0.9794
766.7	13.04	15.71	B_U	0.9794
757.2	13.21	0	A_G	0.9794
747.2	13.38	0	A_G	0.9794
746.2	13.4	24.49	A_U	0.9794
745.1	13.42	0	B_G	0.9794
738.6	13.54	60.42	B_U	0.9794
730.9	13.68	0	B_G	0.9794
725.3	13.79	0.9646	A_U	0.9794
721.7	13.86	0	B_G	0.9794
716.4	13.96	0	A_G	0.9794
716.4	13.96	0.0419	A_U	0.9794
698.2	14.32	0	B_G	0.9794
694.7	14.39	0.2187	A_U	0.9794
688.1	14.53	6.743	A_U	0.9794
688.1	14.53	0	B_G	0.9794
679.9	14.71	15.76	B_U	0.9794
672.2	14.88	0	A_G	0.9794
660.3	15.15	8.309	B_U	0.9794
650.3	15.38	0	B_G	0.9794
640.8	15.61	1.703	B_U	0.9794
633.4	15.79	3.107	A_U	0.9794
632.5	15.81	0	A_G	0.9794
629.1	15.9	1.019	B_U	0.9794
618.2	16.18	0	A_G	0.9794
607.7	16.46	0	B_G	0.9794
602.5	16.6	6.151	A_U	0.9794
601.7	16.62	5.914	B_U	0.9794
598.4	16.71	0	B_G	0.9794
596.6	16.76	0.597	A_U	0.9794
590.8	16.93	0	A_G	0.9794
586.6	17.05	27.48	B_U	0.9794
579.8	17.25	0	B_G	0.9794
579.6	17.25	2.447	A_U	0.9794
577.7	17.31	1.985	A_U	0.9794
568.1	17.6	0	B_G	0.9794
557.5	17.94	0	A_G	0.9794
556.6	17.97	2.941	A_U	0.9794
554.1	18.05	0.0191	B_U	0.9794
551.9	18.12	0	B_G	0.9794
547.8	18.26	11.09	B_U	0.9794
538.3	18.58	0.3406	A_U	0.9794
532.1	18.79	0	A_G	0.9794
528.9	18.91	1.599	B_U	0.9794
524.2	19.08	0.3587	A_U	0.9794
513.5	19.47	0	B_G	0.9794
512.9	19.5	0	A_G	0.9794
504.3	19.83	0	A_G	0.9794
495.6	20.18	0	B_G	0.9794
479.7	20.85	0.7744	B_U	0.9794
467.7	21.38	0	A_G	0.9794
444	22.52	0	B_G	0.9794
440.3	22.71	2.892	B_U	0.9794
433.9	23.04	0.3776	A_U	0.9794
429.9	23.26	0	A_G	0.9794
422.1	23.69	2.151	B_U	0.9794
404.3	24.73	0.3103	A_U	0.9794
394.8	25.33	0	B_G	0.9794
393.2	25.43	0.4059	A_U	0.9794
391.3	25.56	0	B_G	0.9794
369.6	27.05	0	A_G	0.9794
362.9	27.55	0	B_G	0.9794
345.9	28.91	0	B_G	0.9794
345.3	28.96	0.0666	A_U	0.9794
338.8	29.51	82.29	B_U	0.9794
336.5	29.72	0.498	A_U	0.9794
330.4	30.26	0	A_G	0.9794
323.5	30.91	0.9572	B_U	0.9794
320.6	31.19	0	B_G	0.9794
316	31.65	5.032	A_U	0.9794
300.9	33.24	5.601	B_U	0.9794
292.8	34.15	0	B_G	0.9794
271.1	36.89	0	A_G	0.9794
257.2	38.88	0.682	A_U	0.9794
247.9	40.34	0	B_G	0.9794
242.3	41.27	0.398	A_U	0.9794
240.2	41.63	0	A_G	0.9794
217.6	45.96	1.441	A_U	0.9794
208.9	47.87	0	A_G	0.9794
192.6	51.92	0	B_G	0.9794
185.7	53.86	1.032	A_U	0.9794
166.2	60.17	0	B_G	0.9794
164	60.99	0	B_G	0.9794
160.2	62.43	6.245	B_U	0.9794
125.4	79.72	0.0623	A_U	0.9794
120.7	82.83	0	B_G	0.9794
102.9	97.23	0.0167	A_U	0.9794
77.45	129.1	0	B_G	0.9794
65.33	153.1	3.092	A_U	0.9794
54.5	183.5	0	B_G	0.9794
41.12	243.2	0.119	A_U	0.9794
22.68	441	0.9344	A_U	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