NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.172	0.0012	A	0.9597
3153	3.172	16.22	B	0.9597
3126	3.199	0.1623	A	0.9597
3126	3.199	69.62	B	0.9597
3120	3.205	0.0891	A	0.9597
3120	3.205	54.33	B	0.9597
3108	3.218	1.356	B	0.9597
3108	3.218	0.1751	A	0.9597
3105	3.22	0.3228	A	0.9597
3105	3.221	3.586	B	0.9597
3103	3.223	26.9	B	0.9597
3102	3.223	0.0243	A	0.9597
3100	3.226	0.0024	A	0.9597
3100	3.226	3.791	B	0.9597
3087	3.24	30.89	B	0.9597
3087	3.24	0.2684	A	0.9597
3082	3.244	0.2155	A	0.9597
3082	3.244	27.36	B	0.9597
3080	3.246	15.34	B	0.9597
3080	3.246	0.002	A	0.9597
3075	3.252	0.0002	A	0.9597
3075	3.252	0.424	B	0.9597
1609	6.216	0.851	A	0.9691
1608	6.22	119	B	0.9691
1600	6.252	0.0578	A	0.9691
1590	6.288	0.0614	A	0.9691
1589	6.295	37.77	B	0.9691
1584	6.314	306.6	B	0.9691
1580	6.331	1.227	A	0.9691
1577	6.34	1098	B	0.9691
1572	6.363	494.2	B	0.9691
1568	6.378	0.185	A	0.9691
1563	6.397	0	A	0.9691
1563	6.399	168.4	B	0.9691
1537	6.508	130.7	B	0.9691
1524	6.56	1.365	A	0.9691
1506	6.642	0.4396	A	0.9691
1505	6.643	61.08	B	0.9691
1492	6.705	34.45	B	0.9691
1491	6.708	1.883	A	0.9691
1482	6.749	25.66	B	0.9691
1473	6.79	0.1471	A	0.9691
1471	6.796	19.89	B	0.9691
1463	6.835	0.2665	A	0.9691
1457	6.862	2.774	A	0.9691
1453	6.881	15.36	B	0.9691
1446	6.917	84.13	B	0.9691
1435	6.967	1.565	A	0.9691
1415	7.07	1.044	A	0.9691
1413	7.075	0.3322	A	0.9691
1400	7.145	58.88	B	0.9691
1390	7.193	65.65	B	0.9691
1382	7.236	0.5002	A	0.9691
1373	7.282	138.2	B	0.9691
1364	7.331	0.463	A	0.9691
1360	7.353	89.99	B	0.9691
1359	7.358	0.4697	A	0.9691
1341	7.454	62.81	B	0.9691
1341	7.459	0.5302	A	0.9691
1338	7.474	0.4645	A	0.9691
1335	7.489	45.22	B	0.9691
1326	7.543	0.2027	A	0.9691
1325	7.545	276.2	B	0.9691
1322	7.563	75.99	B	0.9691
1317	7.595	2.101	B	0.9691
1317	7.595	0.0236	A	0.9691
1296	7.714	1.3	A	0.9691
1286	7.775	324	B	0.9691
1273	7.853	0.7298	A	0.9691
1258	7.951	351.4	B	0.9691
1256	7.96	0.1938	A	0.9691
1254	7.975	1339	B	0.9691
1248	8.015	49.3	B	0.9691
1247	8.019	0.1936	A	0.9691
1218	8.213	0.4836	A	0.9691
1216	8.221	45.24	B	0.9691
1216	8.225	0.9914	A	0.9691
1205	8.297	175.1	B	0.9691
1197	8.356	3.358	A	0.9691
1182	8.462	67.62	B	0.9691
1180	8.477	0.5503	A	0.9691
1171	8.542	2.566	B	0.9691
1163	8.601	7.714	A	0.9691
1161	8.615	0.0014	A	0.9691
1142	8.756	10.42	B	0.9691
1125	8.892	0.3755	A	0.9691
1114	8.981	59.81	B	0.9691
1110	9.009	0.2092	A	0.9691
1109	9.016	20.16	B	0.9691
1102	9.072	189.6	B	0.9691
1095	9.131	0.4253	A	0.9691
1091	9.169	16.51	B	0.9691
1071	9.335	0.3059	A	0.9794
1070	9.346	13.43	B	0.9794
1058	9.447	1.297	A	0.9794
1046	9.56	146.6	B	0.9794
1034	9.673	2.63	A	0.9794
1001	9.992	18.3	B	0.9794
1000	9.997	0.2315	A	0.9794
988	10.12	4.209	B	0.9794
977.6	10.23	0.044	B	0.9794
977.6	10.23	0.1361	A	0.9794
965.9	10.35	0.0683	A	0.9794
965.6	10.36	0.0105	B	0.9794
957.3	10.45	0.0098	B	0.9794
956.8	10.45	0.0021	A	0.9794
931.5	10.74	1.165	A	0.9794
931.1	10.74	0.0228	B	0.9794
912.1	10.96	0.819	A	0.9794
898.7	11.13	0.1552	B	0.9794
897.6	11.14	0.2136	A	0.9794
893.3	11.19	4.689	B	0.9794
882.8	11.33	0.0207	A	0.9794
881.9	11.34	0.0401	B	0.9794
862.6	11.59	0.1266	A	0.9794
855.6	11.69	0.2568	B	0.9794
855	11.7	0.7687	A	0.9794
852.5	11.73	16.83	B	0.9794
838	11.93	1.22	A	0.9794
827.9	12.08	1.576	B	0.9794
822.1	12.16	25.19	A	0.9794
804.5	12.43	1.366	B	0.9794
802.6	12.46	9.727	A	0.9794
799.8	12.5	18.21	B	0.9794
786.9	12.71	95.16	A	0.9794
786.9	12.71	0.7199	B	0.9794
770.7	12.98	0.0029	A	0.9794
770	12.99	34.74	B	0.9794
759.1	13.17	77.02	A	0.9794
759.1	13.17	0.873	B	0.9794
741.8	13.48	0.7188	B	0.9794
741.2	13.49	40.16	A	0.9794
736.9	13.57	3.051	A	0.9794
724.4	13.8	2.981	A	0.9794
723.7	13.82	0.0469	B	0.9794
716.3	13.96	1.96	A	0.9794
714	14.01	0.6575	A	0.9794
713.1	14.02	0.8638	B	0.9794
686.1	14.58	7.229	B	0.9794
684.9	14.6	5.16	A	0.9794
684.7	14.61	9.78	B	0.9794
673.5	14.85	0.191	A	0.9794
672.4	14.87	0.2212	B	0.9794
664.8	15.04	0.1	A	0.9794
661.1	15.13	1.573	B	0.9794
635.6	15.73	67.76	B	0.9794
626.5	15.96	0.1113	B	0.9794
626.5	15.96	0.0309	A	0.9794
618	16.18	1.098	A	0.9794
611.7	16.35	2.674	B	0.9794
610.3	16.38	0.0216	A	0.9794
609.4	16.41	21.2	B	0.9794
598.4	16.71	1.028	A	0.9794
580.3	17.23	0.0982	B	0.9794
562.9	17.77	0.0753	A	0.9794
561.3	17.81	0.133	B	0.9794
553.4	18.07	4.139	B	0.9794
549.8	18.19	2.305	A	0.9794
544.4	18.37	0.0024	A	0.9794
529.4	18.89	0.6678	B	0.9794
524.6	19.06	1.125	A	0.9794
523.5	19.1	0.9744	B	0.9794
502.9	19.88	0.1985	B	0.9794
498.8	20.05	0.0148	A	0.9794
488.1	20.49	0.3292	A	0.9794
485.5	20.6	1.027	B	0.9794
468.4	21.35	0.6102	A	0.9794
468.1	21.36	0.1024	B	0.9794
453.8	22.04	0.8166	B	0.9794
444.2	22.51	0.0009	A	0.9794
439.2	22.77	0.4289	B	0.9794
431.8	23.16	2.188	A	0.9794
401.8	24.89	0.005	A	0.9794
394.4	25.35	8.65	B	0.9794
389.6	25.67	23.7	B	0.9794
383.6	26.07	0.0346	A	0.9794
351.5	28.45	0.0213	A	0.9794
340.5	29.37	0.999	B	0.9794
322.8	30.97	0.004	A	0.9794
322	31.06	0.9876	B	0.9794
314.2	31.83	11.24	B	0.9794
308.6	32.41	1.019	A	0.9794
298.8	33.46	0.8045	B	0.9794
280.7	35.62	0.506	A	0.9794
269.2	37.15	6.982	B	0.9794
266.7	37.49	0	A	0.9794
237.2	42.15	0.1812	B	0.9794
216.5	46.18	0.5008	A	0.9794
205.2	48.74	0.5261	A	0.9794
175.3	57.04	0.973	A	0.9794
170.9	58.5	0.2845	B	0.9794
167.1	59.83	0.0008	A	0.9794
137.6	72.7	0.0175	B	0.9794
126.5	79.03	0.9694	A	0.9794
114.9	87.05	1.309	B	0.9794
110.2	90.73	0.7545	A	0.9794
107.1	93.35	0.2223	B	0.9794
86.25	115.9	0.0367	B	0.9794
70.55	141.7	1.303	A	0.9794
54.21	184.5	0.006	B	0.9794
51.78	193.1	0.9429	A	0.9794
17.41	574.4	0.0051	B	0.9794
15.51	644.6	0.033	A	0.9794
10.09	991.5	0.0007	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