NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.167	7.858	A	0.9597
3149	3.176	15.84	A	0.9597
3144	3.18	20.37	A	0.9597
3130	3.195	25.5	A	0.9597
3124	3.201	70.93	A	0.9597
3122	3.203	7.892	A	0.9597
3118	3.207	76.79	A	0.9597
3115	3.21	4.36	A	0.9597
3112	3.213	4.874	A	0.9597
3112	3.214	1.928	A	0.9597
3106	3.22	0.034	A	0.9597
3103	3.223	9.012	A	0.9597
3102	3.224	9.752	A	0.9597
3100	3.226	11.13	A	0.9597
3098	3.228	13.79	A	0.9597
3097	3.229	2.261	A	0.9597
3097	3.229	11.21	A	0.9597
3095	3.231	0.8111	A	0.9597
3093	3.233	11.25	A	0.9597
3086	3.241	19.76	A	0.9597
3085	3.242	19.48	A	0.9597
3083	3.243	37.21	A	0.9597
3081	3.246	18.67	A	0.9597
3079	3.247	7.189	A	0.9597
3074	3.253	1.177	A	0.9597
3073	3.254	0.5223	A	0.9597
3071	3.257	0.1155	A	0.9597
3069	3.259	0.1413	A	0.9597
1615	6.191	0.318	A	0.9691
1613	6.2	5.002	A	0.9691
1610	6.213	0.8297	A	0.9691
1606	6.225	60.66	A	0.9691
1605	6.232	22.83	A	0.9691
1597	6.262	7.101	A	0.9691
1593	6.279	1226	A	0.9691
1586	6.304	197.2	A	0.9691
1582	6.322	38.16	A	0.9691
1578	6.336	198	A	0.9691
1578	6.339	2.671	A	0.9691
1570	6.37	1225	A	0.9691
1561	6.406	324	A	0.9691
1555	6.429	110	A	0.9691
1552	6.443	143.9	A	0.9691
1540	6.496	4.838	A	0.9691
1534	6.518	1.418	A	0.9691
1530	6.536	25.06	A	0.9691
1516	6.596	25.85	A	0.9691
1505	6.645	155.1	A	0.9691
1504	6.651	9.825	A	0.9691
1497	6.681	36.16	A	0.9691
1494	6.692	20.56	A	0.9691
1488	6.722	16.15	A	0.9691
1477	6.772	13.01	A	0.9691
1473	6.791	14.44	A	0.9691
1472	6.794	26.8	A	0.9691
1466	6.821	35.27	A	0.9691
1454	6.878	7.198	A	0.9691
1453	6.882	286.9	A	0.9691
1448	6.905	26.65	A	0.9691
1444	6.924	9.817	A	0.9691
1437	6.961	13.53	A	0.9691
1432	6.985	73.73	A	0.9691
1416	7.061	42.31	A	0.9691
1413	7.077	5.554	A	0.9691
1394	7.175	23.6	A	0.9691
1382	7.237	5.178	A	0.9691
1380	7.247	96.29	A	0.9691
1379	7.252	34.49	A	0.9691
1372	7.287	31.79	A	0.9691
1365	7.326	106.9	A	0.9691
1360	7.354	126.5	A	0.9691
1350	7.409	21.1	A	0.9691
1348	7.418	8.537	A	0.9691
1342	7.452	66.87	A	0.9691
1339	7.471	40.01	A	0.9691
1334	7.495	94.94	A	0.9691
1332	7.51	232.8	A	0.9691
1328	7.529	48.26	A	0.9691
1325	7.545	99.98	A	0.9691
1322	7.565	187.2	A	0.9691
1318	7.586	672.3	A	0.9691
1303	7.674	462.1	A	0.9691
1302	7.681	182.4	A	0.9691
1299	7.701	415.8	A	0.9691
1295	7.722	57.34	A	0.9691
1283	7.796	62.36	A	0.9691
1281	7.809	24.98	A	0.9691
1274	7.849	77.8	A	0.9691
1272	7.864	99.46	A	0.9691
1261	7.927	81.84	A	0.9691
1260	7.935	108.5	A	0.9691
1252	7.989	88.14	A	0.9691
1248	8.016	18.95	A	0.9691
1241	8.059	146.7	A	0.9691
1240	8.063	26.23	A	0.9691
1236	8.089	163.9	A	0.9691
1227	8.148	492.2	A	0.9691
1212	8.251	33.02	A	0.9691
1199	8.34	16.03	A	0.9691
1194	8.374	24.73	A	0.9691
1190	8.405	11.25	A	0.9691
1180	8.477	31.42	A	0.9691
1177	8.495	11	A	0.9691
1173	8.523	24.16	A	0.9691
1169	8.552	13.97	A	0.9691
1160	8.624	0.5945	A	0.9691
1147	8.721	12.17	A	0.9691
1133	8.825	2.536	A	0.9691
1127	8.873	32.66	A	0.9691
1124	8.893	74.08	A	0.9691
1111	9.003	4.34	A	0.9691
1107	9.032	1.743	A	0.9691
1100	9.094	1.941	A	0.9691
1084	9.227	0.3705	A	0.9794
1079	9.272	38.51	A	0.9691
1075	9.303	2.037	A	0.9794
1070	9.346	1.546	A	0.9794
1065	9.389	5.087	A	0.9794
1061	9.428	32.91	A	0.9794
1058	9.451	7.737	A	0.9794
1040	9.617	79.39	A	0.9794
1033	9.683	7.344	A	0.9794
1002	9.983	1.603	A	0.9794
1000	9.996	20.08	A	0.9794
996.5	10.03	50.03	A	0.9794
988.9	10.11	11.16	A	0.9794
978.2	10.22	0.0154	A	0.9794
973.8	10.27	0.0005	A	0.9794
973.5	10.27	0.0441	A	0.9794
966.8	10.34	0.0032	A	0.9794
957.2	10.45	0.1525	A	0.9794
944.7	10.58	0.1011	A	0.9794
940.7	10.63	3.579	A	0.9794
938	10.66	0.3256	A	0.9794
929.9	10.75	0.2011	A	0.9794
927.9	10.78	1.145	A	0.9794
919.6	10.87	0.1806	A	0.9794
917.1	10.9	0.0149	A	0.9794
908.6	11.01	0.0719	A	0.9794
897.5	11.14	10.17	A	0.9794
891.6	11.22	5.642	A	0.9794
888.5	11.26	0.1346	A	0.9794
864.5	11.57	4.672	A	0.9794
855.9	11.68	0.0455	A	0.9794
854.8	11.7	1.44	A	0.9794
853	11.72	0.2695	A	0.9794
851.1	11.75	0.0429	A	0.9794
843.8	11.85	126.4	A	0.9794
833.1	12	0.2351	A	0.9794
819.4	12.2	0.0152	A	0.9794
812.9	12.3	90.21	A	0.9794
811.3	12.33	7.325	A	0.9794
809.1	12.36	0.1511	A	0.9794
802.9	12.46	15.39	A	0.9794
794.8	12.58	0.1456	A	0.9794
790.7	12.65	14.67	A	0.9794
786.6	12.71	15.37	A	0.9794
779	12.84	7.859	A	0.9794
763.1	13.1	3.86	A	0.9794
761.7	13.13	9.707	A	0.9794
759.7	13.16	9.114	A	0.9794
758.7	13.18	29.68	A	0.9794
755.9	13.23	7.746	A	0.9794
755.3	13.24	134.5	A	0.9794
748.4	13.36	3.776	A	0.9794
743.7	13.45	23.79	A	0.9794
737.9	13.55	5.563	A	0.9794
729	13.72	2.036	A	0.9794
718.6	13.92	0.337	A	0.9794
717.6	13.93	2.293	A	0.9794
711.9	14.05	7.75	A	0.9794
707.9	14.13	7.273	A	0.9794
707.7	14.13	53.07	A	0.9794
704.8	14.19	6.551	A	0.9794
696.4	14.36	1.432	A	0.9794
695.8	14.37	0.8599	A	0.9794
682.7	14.65	1.613	A	0.9794
682.5	14.65	21.72	A	0.9794
668.6	14.96	0.2515	A	0.9794
664.7	15.04	15.38	A	0.9794
660.5	15.14	0.163	A	0.9794
656	15.24	1.624	A	0.9794
652.5	15.33	34.49	A	0.9794
642.8	15.56	0.1896	A	0.9794
627.5	15.94	6.407	A	0.9794
624.5	16.01	0.5027	A	0.9794
623.3	16.04	11.93	A	0.9794
618.7	16.16	0.9637	A	0.9794
616.2	16.23	5.456	A	0.9794
613.2	16.31	1.044	A	0.9794
604.2	16.55	2.978	A	0.9794
597.7	16.73	6.902	A	0.9794
593.1	16.86	1.226	A	0.9794
581.4	17.2	0.2508	A	0.9794
574.7	17.4	1.628	A	0.9794
563.7	17.74	4.775	A	0.9794
556.9	17.96	0.0392	A	0.9794
549.5	18.2	1.597	A	0.9794
549.3	18.21	0.3816	A	0.9794
542.9	18.42	1.59	A	0.9794
536.9	18.63	0.45	A	0.9794
527	18.98	0.0349	A	0.9794
525.3	19.04	1.28	A	0.9794
506.7	19.73	0.4874	A	0.9794
500.1	20	0.0089	A	0.9794
494.5	20.22	10.84	A	0.9794
487.6	20.51	1.973	A	0.9794
478.5	20.9	0.0733	A	0.9794
469	21.32	0.0266	A	0.9794
468.6	21.34	0.1957	A	0.9794
456.9	21.89	0.1343	A	0.9794
449.7	22.24	3.54	A	0.9794
446	22.42	0.3503	A	0.9794
439.2	22.77	2.349	A	0.9794
432.7	23.11	12.97	A	0.9794
430.9	23.21	3.623	A	0.9794
421.8	23.71	6.925	A	0.9794
413.9	24.16	3.8	A	0.9794
406.8	24.58	0.1262	A	0.9794
404.6	24.71	1.621	A	0.9794
391.5	25.54	0.7138	A	0.9794
372.8	26.82	16	A	0.9794
363.5	27.51	0.0728	A	0.9794
341	29.33	0.0725	A	0.9794
324	30.87	6.463	A	0.9794
320.3	31.22	0.0184	A	0.9794
315.8	31.67	0.0129	A	0.9794
308.6	32.4	3.562	A	0.9794
296.4	33.74	0.0716	A	0.9794
290.6	34.41	1.345	A	0.9794
290.2	34.45	0.5351	A	0.9794
273.4	36.58	1.206	A	0.9794
266	37.6	0.0048	A	0.9794
248.4	40.26	0.5047	A	0.9794
243.3	41.11	2.696	A	0.9794
222.7	44.89	16.94	A	0.9794
221.8	45.09	4.493	A	0.9794
184.9	54.09	0.2595	A	0.9794
184.3	54.25	0.9825	A	0.9794
156.2	64.02	0.0063	A	0.9794
138.5	72.19	0.0021	A	0.9794
137.9	72.54	3.275	A	0.9794
136.9	73.07	0.2961	A	0.9794
126.6	79	0.8459	A	0.9794
125	79.98	0.2986	A	0.9794
115.2	86.83	1.387	A	0.9794
77.45	129.1	0.6575	A	0.9794
72.8	137.4	0.0067	A	0.9794
70.3	142.3	1.131	A	0.9794
67.32	148.5	0.1728	A	0.9794
56.59	176.7	0.4328	A	0.9794
52.64	190	0.5253	A	0.9794
40.52	246.8	0.0031	A	0.9794
29.35	340.7	0.0215	A	0.9794
26.15	382.4	0.0754	A	0.9794
13.72	729	0.0168	A	0.9794
6.696	1493	0.0091	A	0.9794
1.344	7443	0.0004	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