NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3159	3.165	21.86	A	0.9595
3156	3.168	14.04	A	0.9595
3151	3.174	19.43	A	0.9595
3135	3.19	2.566	A	0.9595
3132	3.193	27.73	A	0.9595
3125	3.2	52.53	A	0.9595
3123	3.202	43.51	A	0.9595
3122	3.203	89.38	A	0.9595
3116	3.209	0.3464	A	0.9595
3110	3.215	0.266	A	0.9595
3107	3.218	31.04	A	0.9595
3105	3.22	8.726	A	0.9595
3105	3.221	11.01	A	0.9595
3104	3.222	1.992	A	0.9595
3102	3.224	6.551	A	0.9595
3101	3.225	9.121	A	0.9595
3099	3.226	5.792	A	0.9595
3096	3.23	16.1	A	0.9595
3088	3.239	23.53	A	0.9595
3086	3.24	19.93	A	0.9595
3085	3.242	35.97	A	0.9595
3083	3.244	16.49	A	0.9595
3082	3.245	16.33	A	0.9595
3080	3.247	12.65	A	0.9595
3074	3.253	0.5997	A	0.9595
3073	3.254	0.332	A	0.9595
3071	3.256	0.0988	A	0.9595
3070	3.257	0.2275	A	0.9595
1590	6.291	3.19	A	0.9523
1587	6.302	0.8248	A	0.9523
1585	6.311	15.62	A	0.9523
1580	6.327	1.004	A	0.9523
1577	6.343	188.3	A	0.9523
1573	6.358	100.4	A	0.9523
1563	6.396	302.6	A	0.9523
1562	6.402	396.8	A	0.9523
1559	6.415	273.6	A	0.9523
1551	6.447	114.6	A	0.9523
1550	6.452	84.97	A	0.9523
1547	6.464	161.1	A	0.9523
1546	6.47	407.2	A	0.9523
1538	6.503	176.6	A	0.9523
1531	6.533	352.3	A	0.9523
1522	6.572	26.34	A	0.9523
1512	6.615	39.36	A	0.9523
1508	6.633	153	A	0.9523
1496	6.683	65.38	A	0.9523
1489	6.718	8.12	A	0.9523
1486	6.73	5.614	A	0.9523
1482	6.747	37.99	A	0.9523
1475	6.779	42.45	A	0.9523
1469	6.808	2.737	A	0.9523
1462	6.841	85.46	A	0.9523
1456	6.87	27.57	A	0.9523
1453	6.881	101.6	A	0.9523
1447	6.913	12.52	A	0.9523
1445	6.92	18.7	A	0.9523
1440	6.943	134.7	A	0.9523
1434	6.972	118.5	A	0.9523
1427	7.008	15.71	A	0.9523
1425	7.019	155.2	A	0.9523
1423	7.026	5.778	A	0.9523
1408	7.103	40.6	A	0.9523
1400	7.144	120.2	A	0.9523
1390	7.194	28.12	A	0.9523
1371	7.294	40.74	A	0.9523
1368	7.31	10.1	A	0.9523
1362	7.343	47.24	A	0.9523
1359	7.356	11.07	A	0.9523
1347	7.426	22.38	A	0.9523
1344	7.438	201.5	A	0.9523
1342	7.452	190.5	A	0.9523
1333	7.505	4.489	A	0.9523
1327	7.535	79.78	A	0.9523
1326	7.54	7.374	A	0.9523
1319	7.583	170.9	A	0.9523
1318	7.589	7.654	A	0.9523
1316	7.599	155.5	A	0.9523
1312	7.623	8.61	A	0.9523
1310	7.635	88.08	A	0.9523
1306	7.655	270.9	A	0.9523
1301	7.684	374	A	0.9523
1300	7.694	25.52	A	0.9523
1296	7.718	111.4	A	0.9523
1285	7.781	293.8	A	0.9523
1279	7.819	232.9	A	0.9523
1277	7.829	96.24	A	0.9523
1269	7.883	67.02	A	0.9523
1262	7.926	129.4	A	0.9523
1252	7.987	40.7	A	0.9523
1251	7.996	61.77	A	0.9523
1242	8.05	0.4471	A	0.9523
1237	8.082	23.15	A	0.9523
1232	8.116	397.6	A	0.9523
1227	8.15	236.4	A	0.9523
1222	8.183	171.9	A	0.9523
1215	8.233	171.7	A	0.9523
1212	8.249	136.6	A	0.9523
1205	8.299	488	A	0.9523
1193	8.385	17.23	A	0.9523
1189	8.407	36.03	A	0.9523
1188	8.419	90.9	A	0.9523
1182	8.46	83.36	A	0.9523
1182	8.461	3.95	A	0.9523
1177	8.496	18.02	A	0.9523
1161	8.613	20.77	A	0.9523
1136	8.799	43.39	A	0.9523
1132	8.833	1.818	A	0.9523
1122	8.909	4.651	A	0.9523
1114	8.978	4.582	A	0.9523
1106	9.038	8.771	A	0.9523
1102	9.075	0.8957	A	0.9523
1090	9.173	25.46	A	0.9523
1082	9.24	54.79	A	0.9523
1071	9.334	13.39	A	0.9523
1062	9.415	5.016	A	0.9563
1060	9.438	28.94	A	0.9563
1056	9.468	5.297	A	0.9563
1051	9.511	2.406	A	0.9563
1044	9.583	0.3813	A	0.9563
1041	9.608	29.84	A	0.9563
1021	9.791	70.84	A	0.9563
1009	9.913	2.267	A	0.9563
999.9	10	50.86	A	0.9563
997.6	10.02	0.0262	A	0.9563
996.6	10.03	0.0765	A	0.9563
995.2	10.05	0.0659	A	0.9563
993.9	10.06	7.971	A	0.9563
991.9	10.08	10.14	A	0.9563
990.8	10.09	0.0846	A	0.9563
985.8	10.14	0.0209	A	0.9563
983	10.17	0.1766	A	0.9563
959.1	10.43	0.1949	A	0.9563
948.3	10.54	0.4115	A	0.9563
947.4	10.56	2.344	A	0.9563
946.7	10.56	0.136	A	0.9563
939.3	10.65	0.0037	A	0.9563
929.3	10.76	17.62	A	0.9563
911.2	10.97	50.16	A	0.9563
901.8	11.09	0.0614	A	0.9563
900.8	11.1	0.6546	A	0.9563
898.5	11.13	18.53	A	0.9563
875	11.43	20.15	A	0.9563
868.2	11.52	4.946	A	0.9563
864.7	11.56	7.929	A	0.9563
863.1	11.59	0.0717	A	0.9563
861.1	11.61	0.0462	A	0.9563
859.2	11.64	0.5889	A	0.9563
858.8	11.64	1.484	A	0.9563
847.8	11.8	14.75	A	0.9563
845.8	11.82	45.16	A	0.9563
839.4	11.91	25.65	A	0.9563
819.3	12.21	1.183	A	0.9563
818.2	12.22	1.371	A	0.9563
810.2	12.34	17.01	A	0.9563
803.3	12.45	49.77	A	0.9563
791.9	12.63	31.87	A	0.9563
780.7	12.81	6.201	A	0.9563
772.2	12.95	0.5723	A	0.9563
767.9	13.02	31.14	A	0.9563
767.7	13.03	4.196	A	0.9563
764.9	13.07	19.44	A	0.9563
762.8	13.11	13.47	A	0.9563
760.1	13.16	126.6	A	0.9563
755.9	13.23	1.031	A	0.9563
752.1	13.3	10.33	A	0.9563
750.6	13.32	5.311	A	0.9563
749.2	13.35	101.3	A	0.9563
741.6	13.48	2.012	A	0.9563
735.3	13.6	0.6275	A	0.9563
732.5	13.65	50.47	A	0.9563
720.5	13.88	0.0113	A	0.9563
714	14.01	15.63	A	0.9563
709.5	14.1	6.312	A	0.9563
707.6	14.13	26.54	A	0.9563
701.6	14.25	5.507	A	0.9563
696.2	14.36	0.4005	A	0.9563
685.1	14.6	4.657	A	0.9563
674.2	14.83	0.1089	A	0.9563
670.7	14.91	10.53	A	0.9563
667.2	14.99	0.9993	A	0.9563
656.7	15.23	29.46	A	0.9563
652.6	15.32	0.2788	A	0.9563
641.8	15.58	25.48	A	0.9563
637.2	15.69	24.01	A	0.9563
632.7	15.81	6.2	A	0.9563
631.4	15.84	0.4591	A	0.9563
627.5	15.94	7.791	A	0.9563
624.6	16.01	0.1229	A	0.9563
618.5	16.17	14.84	A	0.9563
611.4	16.36	7.265	A	0.9563
601.1	16.64	0.8057	A	0.9563
591.3	16.91	0.024	A	0.9563
575.9	17.36	3.459	A	0.9563
571.6	17.5	1.03	A	0.9563
564.6	17.71	2.017	A	0.9563
563.9	17.74	1.736	A	0.9563
550	18.18	3.253	A	0.9563
548.9	18.22	0.0307	A	0.9563
540	18.52	4.718	A	0.9563
536.7	18.63	2.983	A	0.9563
532.7	18.77	0.1321	A	0.9563
526.8	18.98	2.522	A	0.9563
523.5	19.1	4.16	A	0.9563
504.6	19.82	0.0306	A	0.9563
498.3	20.07	1.195	A	0.9563
484.3	20.65	4.815	A	0.9563
474.8	21.06	0.0922	A	0.9563
470.5	21.26	0.8928	A	0.9563
469	21.32	0.469	A	0.9563
448.4	22.3	6.008	A	0.9563
446.1	22.42	2.06	A	0.9563
438	22.83	1.697	A	0.9563
435.1	22.99	1.002	A	0.9563
428.3	23.35	0.4882	A	0.9563
425.9	23.48	12.73	A	0.9563
415.3	24.08	4.946	A	0.9563
411.8	24.28	1.062	A	0.9563
403.7	24.77	0.4722	A	0.9563
388	25.77	1.094	A	0.9563
387.4	25.81	4.051	A	0.9563
377	26.53	0.0143	A	0.9563
357.8	27.95	0.3188	A	0.9563
348.8	28.67	0.7862	A	0.9563
341.3	29.3	8.187	A	0.9563
330.3	30.28	0.0636	A	0.9563
302.7	33.04	2.503	A	0.9563
301.8	33.13	4.447	A	0.9563
289.9	34.5	0.7954	A	0.9563
288.1	34.71	17.23	A	0.9563
273.4	36.57	1.149	A	0.9563
269.6	37.1	0.1033	A	0.9563
257.2	38.88	0.2111	A	0.9563
247.6	40.39	0.4376	A	0.9563
242.1	41.3	15.53	A	0.9563
215.8	46.34	1.822	A	0.9563
208	48.09	0.2996	A	0.9563
174	57.47	0.547	A	0.9563
167.8	59.61	0.6406	A	0.9563
157.5	63.51	6.091	A	0.9563
154.1	64.9	2.454	A	0.9563
139.5	71.69	0.1169	A	0.9563
134.6	74.3	1.9	A	0.9563
131.4	76.13	0.5549	A	0.9563
120.2	83.18	1.538	A	0.9563
111.9	89.36	0.0054	A	0.9563
91.92	108.8	0.0195	A	0.9563
77.42	129.2	0.6176	A	0.9563
72.3	138.3	0.7173	A	0.9563
68.47	146	0.2412	A	0.9563
57.81	173	0.2705	A	0.9563
55.47	180.3	0.0269	A	0.9563
46.46	215.2	0.8807	A	0.9563
38.15	262.1	0.0026	A	0.9563
20.95	477.4	0.1764	A	0.9563
8.898	1124	0.0006	A	0.9563
6.867	1456	0.0029	A	0.9563
4.207	2377	0.0013	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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