NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.169	7.504	A	0.9597
3154	3.171	11.05	A	0.9597
3151	3.174	13.29	A	0.9597
3125	3.2	36.76	A	0.9597
3121	3.204	41.5	A	0.9597
3120	3.205	33.03	A	0.9597
3120	3.206	34.61	A	0.9597
3110	3.216	1.443	A	0.9597
3109	3.217	2.707	A	0.9597
3104	3.221	3.75	A	0.9597
3103	3.222	3.423	A	0.9597
3101	3.225	20.08	A	0.9597
3101	3.225	3.342	A	0.9597
3100	3.226	0.0307	A	0.9597
3098	3.228	2.6	A	0.9597
3098	3.228	15.01	A	0.9597
3095	3.231	12.17	A	0.9597
3086	3.241	22.67	A	0.9597
3085	3.242	19.81	A	0.9597
3083	3.243	18.42	A	0.9597
3080	3.247	8.527	A	0.9597
3078	3.249	9.106	A	0.9597
3076	3.251	8.049	A	0.9597
3074	3.253	0.6194	A	0.9597
3072	3.255	0.4595	A	0.9597
3071	3.256	0.1823	A	0.9597
1613	6.199	0.9393	A	0.9691
1612	6.204	8.624	A	0.9691
1612	6.204	10.28	A	0.9691
1601	6.246	84.92	A	0.9691
1597	6.262	51.47	A	0.9691
1592	6.281	407.8	A	0.9691
1586	6.307	109	A	0.9691
1585	6.309	34.51	A	0.9691
1580	6.327	62.32	A	0.9691
1579	6.331	38.4	A	0.9691
1576	6.347	11.94	A	0.9691
1573	6.356	121.8	A	0.9691
1568	6.376	882.1	A	0.9691
1566	6.384	124.6	A	0.9691
1547	6.463	19.83	A	0.9691
1541	6.49	5.483	A	0.9691
1527	6.55	56.38	A	0.9691
1520	6.58	18.5	A	0.9691
1515	6.599	18.94	A	0.9691
1503	6.651	16.9	A	0.9691
1498	6.678	4.112	A	0.9691
1491	6.706	8.983	A	0.9691
1488	6.72	11.68	A	0.9691
1479	6.762	36.12	A	0.9691
1475	6.781	4.944	A	0.9691
1468	6.81	100.6	A	0.9691
1467	6.817	20.65	A	0.9691
1465	6.826	21.28	A	0.9691
1463	6.837	50.07	A	0.9691
1451	6.891	92.21	A	0.9691
1439	6.951	6.122	A	0.9691
1434	6.972	12.69	A	0.9691
1426	7.011	40.02	A	0.9691
1416	7.062	1.145	A	0.9691
1413	7.077	120.3	A	0.9691
1405	7.115	0.8022	A	0.9691
1392	7.186	6.023	A	0.9691
1386	7.214	12.84	A	0.9691
1380	7.247	60.64	A	0.9691
1375	7.275	8.89	A	0.9691
1367	7.315	90.27	A	0.9691
1366	7.32	66.1	A	0.9691
1357	7.37	160.7	A	0.9691
1353	7.389	14.72	A	0.9691
1349	7.416	46.12	A	0.9691
1344	7.442	194.7	A	0.9691
1340	7.465	95.53	A	0.9691
1333	7.504	113.9	A	0.9691
1332	7.508	43.2	A	0.9691
1329	7.524	58.16	A	0.9691
1324	7.551	164.4	A	0.9691
1317	7.591	9.403	A	0.9691
1313	7.616	57.71	A	0.9691
1311	7.628	15.6	A	0.9691
1306	7.658	84.77	A	0.9691
1302	7.681	4.224	A	0.9691
1298	7.706	29.76	A	0.9691
1281	7.805	146.1	A	0.9691
1278	7.822	133.8	A	0.9691
1270	7.877	35.36	A	0.9691
1262	7.924	36.53	A	0.9691
1258	7.946	31.72	A	0.9691
1250	7.997	150.2	A	0.9691
1245	8.032	521.1	A	0.9691
1243	8.044	35.57	A	0.9691
1236	8.089	380.5	A	0.9691
1227	8.152	36.65	A	0.9691
1216	8.221	13.38	A	0.9691
1211	8.257	257.8	A	0.9691
1199	8.339	2.942	A	0.9691
1191	8.395	157.6	A	0.9691
1188	8.421	18.61	A	0.9691
1178	8.492	8.213	A	0.9691
1176	8.504	5.292	A	0.9691
1172	8.533	9.233	A	0.9691
1168	8.563	290.1	A	0.9691
1154	8.664	20.15	A	0.9691
1146	8.727	34.57	A	0.9691
1142	8.758	7.788	A	0.9691
1132	8.832	32.01	A	0.9691
1121	8.921	2.506	A	0.9691
1112	8.994	1.638	A	0.9691
1108	9.023	42.09	A	0.9691
1091	9.164	8.668	A	0.9691
1087	9.202	40	A	0.9691
1078	9.279	42.04	A	0.9691
1077	9.285	14.57	A	0.9794
1072	9.325	3.092	A	0.9794
1070	9.344	1.802	A	0.9794
1063	9.408	2.217	A	0.9794
1055	9.478	18.1	A	0.9794
1042	9.593	111.3	A	0.9794
1042	9.599	15.33	A	0.9794
1003	9.972	3.739	A	0.9794
1002	9.985	0.3111	A	0.9794
989.4	10.11	0.3567	A	0.9794
977.9	10.23	0.0302	A	0.9794
975.3	10.25	0.0137	A	0.9794
973.4	10.27	0.0467	A	0.9794
961.2	10.4	0.3083	A	0.9794
958	10.44	0.1233	A	0.9794
956.1	10.46	0.0381	A	0.9794
938.4	10.66	6.861	A	0.9794
937.8	10.66	0.0679	A	0.9794
927.8	10.78	0.1119	A	0.9794
926.7	10.79	0.8829	A	0.9794
917.2	10.9	0.0532	A	0.9794
916	10.92	9.656	A	0.9794
910.5	10.98	52.97	A	0.9794
891.2	11.22	0.4724	A	0.9794
884.2	11.31	0.2762	A	0.9794
882.7	11.33	0.0112	A	0.9794
876	11.42	32.55	A	0.9794
855.8	11.69	7.633	A	0.9794
854.8	11.7	2.239	A	0.9794
853.4	11.72	1.743	A	0.9794
852.4	11.73	0.2872	A	0.9794
837.7	11.94	1.537	A	0.9794
833.1	12	14.91	A	0.9794
826.5	12.1	11.21	A	0.9794
814.8	12.27	15.53	A	0.9794
809.5	12.35	31.27	A	0.9794
801.3	12.48	45.8	A	0.9794
796.7	12.55	0.6296	A	0.9794
793.8	12.6	6.613	A	0.9794
792.5	12.62	4.705	A	0.9794
788.4	12.68	2.498	A	0.9794
779	12.84	17.94	A	0.9794
773.7	12.93	5.918	A	0.9794
759.5	13.17	9.376	A	0.9794
758.3	13.19	40.85	A	0.9794
756.2	13.22	85.11	A	0.9794
755.5	13.24	12.19	A	0.9794
745	13.42	1.043	A	0.9794
743	13.46	22.2	A	0.9794
741.8	13.48	15.3	A	0.9794
727.1	13.75	0.6267	A	0.9794
726.3	13.77	2.519	A	0.9794
724.8	13.8	0.2029	A	0.9794
720.3	13.88	1.187	A	0.9794
719.5	13.9	7.566	A	0.9794
703.6	14.21	0.028	A	0.9794
688.2	14.53	8.389	A	0.9794
687.3	14.55	0.4988	A	0.9794
684.8	14.6	0.4327	A	0.9794
680.2	14.7	0.3017	A	0.9794
671.7	14.89	16.37	A	0.9794
668.7	14.95	1.117	A	0.9794
663.5	15.07	0.2057	A	0.9794
659.6	15.16	4.104	A	0.9794
652.7	15.32	28.69	A	0.9794
637.7	15.68	44.37	A	0.9794
634.3	15.77	8.486	A	0.9794
629.5	15.89	3.822	A	0.9794
623.1	16.05	3.828	A	0.9794
619.8	16.13	1.005	A	0.9794
614	16.29	0.5816	A	0.9794
612.9	16.32	0.1728	A	0.9794
608.5	16.43	0.2233	A	0.9794
605.3	16.52	2.108	A	0.9794
598.5	16.71	0.6364	A	0.9794
595.1	16.8	0.3883	A	0.9794
581	17.21	9.529	A	0.9794
571.4	17.5	0.0354	A	0.9794
567.7	17.62	0.0721	A	0.9794
559.3	17.88	1.251	A	0.9794
558.5	17.9	5.289	A	0.9794
554	18.05	2.362	A	0.9794
549.9	18.19	1.951	A	0.9794
544.6	18.36	0.5833	A	0.9794
530.7	18.84	3.308	A	0.9794
526.4	19	0.8103	A	0.9794
523.5	19.1	0.4201	A	0.9794
521.9	19.16	1.107	A	0.9794
501.6	19.94	1.686	A	0.9794
496.3	20.15	0.0452	A	0.9794
482.6	20.72	0.0774	A	0.9794
471.5	21.21	0.3557	A	0.9794
467.6	21.39	0.0926	A	0.9794
456.5	21.91	0.6509	A	0.9794
454.3	22.01	2.741	A	0.9794
447.5	22.34	0.9641	A	0.9794
441.9	22.63	2.253	A	0.9794
438.1	22.82	0.4287	A	0.9794
433.8	23.05	2.023	A	0.9794
429.1	23.3	5.029	A	0.9794
418.2	23.91	4.686	A	0.9794
400.6	24.96	5.486	A	0.9794
391.5	25.54	0.6309	A	0.9794
386.2	25.89	3.012	A	0.9794
383.3	26.09	0.5785	A	0.9794
370.2	27.01	0.2685	A	0.9794
356.1	28.09	6.711	A	0.9794
333.4	30	0.1855	A	0.9794
331.1	30.2	0.1382	A	0.9794
319.5	31.3	0.1037	A	0.9794
302.7	33.03	2.827	A	0.9794
301	33.23	0.1314	A	0.9794
289.4	34.56	0.9456	A	0.9794
286.3	34.93	2.321	A	0.9794
272.6	36.68	0.265	A	0.9794
257.1	38.89	0.3851	A	0.9794
247.7	40.37	7.753	A	0.9794
231.2	43.24	1.032	A	0.9794
214.9	46.52	15.21	A	0.9794
200.6	49.86	3.042	A	0.9794
193.9	51.57	1.328	A	0.9794
190.6	52.47	3.742	A	0.9794
168.3	59.43	0.1079	A	0.9794
159.6	62.65	0.5237	A	0.9794
146.3	68.33	0.0396	A	0.9794
129.1	77.44	0.0047	A	0.9794
124.9	80.03	0.0603	A	0.9794
122.1	81.9	1.433	A	0.9794
117	85.47	0.8512	A	0.9794
97.78	102.3	0.8316	A	0.9794
85.24	117.3	0.0389	A	0.9794
78.35	127.6	0.2902	A	0.9794
68.83	145.3	0.2454	A	0.9794
64.48	155.1	0.3252	A	0.9794
59.69	167.5	0.0065	A	0.9794
45.45	220	0.7121	A	0.9794
21.96	455.3	0.151	A	0.9794
11.58	863.9	0.007	A	0.9794
6.968	1435	0.0058	A	0.9794
5.654	1769	0.0026	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