NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3132	3.193	38.82	A	0.9597
3131	3.194	49.79	A	0.9597
3126	3.199	26.55	A	0.9597
3126	3.199	33.97	A	0.9597
3124	3.201	3.076	A	0.9597
3123	3.202	34.05	A	0.9597
3121	3.204	14.8	A	0.9597
3120	3.206	12.48	A	0.9597
3117	3.208	5.171	A	0.9597
3109	3.217	2.018	A	0.9597
3108	3.218	1.109	A	0.9597
3104	3.222	0.3464	A	0.9597
3104	3.222	6.115	A	0.9597
3102	3.224	1.598	A	0.9597
3101	3.225	1.245	A	0.9597
3099	3.226	0.2339	A	0.9597
3097	3.229	3.475	A	0.9597
3095	3.231	1.591	A	0.9597
3084	3.242	21.5	A	0.9597
3081	3.246	14.15	A	0.9597
3080	3.247	19.67	A	0.9597
3079	3.248	19.87	A	0.9597
3077	3.25	4.49	A	0.9597
3072	3.255	1.383	A	0.9597
1615	6.191	1.832	A	0.9691
1610	6.21	76.72	A	0.9691
1607	6.223	22.51	A	0.9691
1602	6.243	137.6	A	0.9691
1596	6.264	54.62	A	0.9691
1594	6.272	49.13	A	0.9691
1593	6.277	10.38	A	0.9691
1591	6.286	23.11	A	0.9691
1584	6.312	8.665	A	0.9691
1583	6.319	4.111	A	0.9691
1579	6.334	402.6	A	0.9691
1578	6.338	410.8	A	0.9691
1566	6.386	114.4	A	0.9691
1555	6.431	22.18	A	0.9691
1548	6.459	0.5416	A	0.9691
1545	6.471	5.822	A	0.9691
1544	6.478	14.65	A	0.9691
1541	6.491	7.838	A	0.9691
1539	6.5	59.64	A	0.9691
1522	6.569	24.21	A	0.9691
1513	6.61	47.29	A	0.9691
1510	6.621	20.4	A	0.9691
1502	6.657	7.604	A	0.9691
1499	6.671	1.089	A	0.9691
1486	6.729	12.38	A	0.9691
1482	6.746	19.95	A	0.9691
1480	6.758	0.885	A	0.9691
1468	6.811	0.9208	A	0.9691
1462	6.84	6.774	A	0.9691
1460	6.851	4.821	A	0.9691
1455	6.872	8.71	A	0.9691
1446	6.914	24.41	A	0.9691
1439	6.951	5.51	A	0.9691
1431	6.988	7.293	A	0.9691
1430	6.991	10.99	A	0.9691
1415	7.068	0.9789	A	0.9691
1413	7.076	1.437	A	0.9691
1408	7.101	13.14	A	0.9691
1407	7.108	15.83	A	0.9691
1398	7.151	6.02	A	0.9691
1389	7.199	4.116	A	0.9691
1386	7.214	12.14	A	0.9691
1379	7.254	0.2511	A	0.9691
1376	7.267	2.758	A	0.9691
1368	7.311	2.64	A	0.9691
1366	7.323	28.71	A	0.9691
1363	7.339	22.05	A	0.9691
1355	7.382	0.6803	A	0.9691
1354	7.387	47.54	A	0.9691
1347	7.424	0.3231	A	0.9691
1345	7.437	10.15	A	0.9691
1342	7.45	2.8	A	0.9691
1340	7.463	35.97	A	0.9691
1338	7.472	44.87	A	0.9691
1337	7.48	7.585	A	0.9691
1332	7.507	5.758	A	0.9691
1328	7.532	106.6	A	0.9691
1320	7.576	15.1	A	0.9691
1315	7.605	29.17	A	0.9691
1311	7.629	351.6	A	0.9691
1306	7.655	138.2	A	0.9691
1296	7.715	1.383	A	0.9691
1286	7.779	82.63	A	0.9691
1284	7.786	254.4	A	0.9691
1278	7.828	254.8	A	0.9691
1273	7.855	71.57	A	0.9691
1264	7.909	212.4	A	0.9691
1261	7.929	140.4	A	0.9691
1251	7.993	67.72	A	0.9691
1243	8.045	127.7	A	0.9691
1238	8.079	162.8	A	0.9691
1237	8.082	30.75	A	0.9691
1232	8.114	57.41	A	0.9691
1225	8.165	63.18	A	0.9691
1222	8.182	66.81	A	0.9691
1220	8.198	9.98	A	0.9691
1210	8.262	8.606	A	0.9691
1200	8.336	7.599	A	0.9691
1197	8.351	3.029	A	0.9691
1180	8.471	5.355	A	0.9691
1175	8.51	2.586	A	0.9691
1171	8.542	7.788	A	0.9691
1166	8.578	9.77	A	0.9691
1157	8.641	3.715	A	0.9691
1147	8.718	0.1933	A	0.9691
1146	8.728	14.82	A	0.9691
1129	8.854	20.23	A	0.9691
1122	8.912	6.018	A	0.9691
1115	8.966	2.356	A	0.9691
1100	9.092	1.911	A	0.9691
1097	9.113	4.978	A	0.9691
1093	9.147	19.49	A	0.9691
1086	9.208	9.653	A	0.9691
1080	9.259	29.14	A	0.9794
1078	9.278	27.58	A	0.9691
1074	9.313	0.6819	A	0.9794
1057	9.458	12.4	A	0.9794
1055	9.482	3.148	A	0.9794
1004	9.963	2.071	A	0.9794
1000	9.997	0.0152	A	0.9794
984.1	10.16	3.933	A	0.9794
982.7	10.18	44.65	A	0.9794
975.9	10.25	0.002	A	0.9794
966.1	10.35	0.1979	A	0.9794
961.3	10.4	0.0126	A	0.9794
959.4	10.42	0.0165	A	0.9794
955.1	10.47	0.0118	A	0.9794
945.6	10.58	0.9303	A	0.9794
942.2	10.61	0.1361	A	0.9794
936.3	10.68	1.729	A	0.9794
934.2	10.7	0.0337	A	0.9794
926.8	10.79	0.0593	A	0.9794
921.2	10.86	0.0745	A	0.9794
908.3	11.01	0.0298	A	0.9794
895.1	11.17	0.0194	A	0.9794
890.9	11.22	0.0145	A	0.9794
883.1	11.32	0.1846	A	0.9794
878.9	11.38	2.765	A	0.9794
878	11.39	0.0295	A	0.9794
871	11.48	0.4979	A	0.9794
870.6	11.49	2.933	A	0.9794
864.8	11.56	18.89	A	0.9794
850.3	11.76	0.0075	A	0.9794
840.8	11.89	14.36	A	0.9794
819.8	12.2	5.167	A	0.9794
814.1	12.28	2.122	A	0.9794
812.6	12.31	2.79	A	0.9794
811.7	12.32	3.754	A	0.9794
805.5	12.41	2.876	A	0.9794
804	12.44	42.4	A	0.9794
803.6	12.44	3.457	A	0.9794
800.2	12.5	0.1197	A	0.9794
792.7	12.62	20.05	A	0.9794
790.1	12.66	10.47	A	0.9794
788.4	12.68	4.489	A	0.9794
781.2	12.8	132.1	A	0.9794
769	13	0.8582	A	0.9794
757.3	13.2	62.87	A	0.9794
746	13.4	1.091	A	0.9794
742.6	13.47	3.803	A	0.9794
729.6	13.71	4.756	A	0.9794
727.9	13.74	0.1083	A	0.9794
718.6	13.92	0.6417	A	0.9794
718.1	13.93	1.169	A	0.9794
712.6	14.03	1.425	A	0.9794
712.3	14.04	0.8159	A	0.9794
708.2	14.12	3.137	A	0.9794
706.5	14.15	2.459	A	0.9794
703.7	14.21	0.0214	A	0.9794
701	14.26	0.6886	A	0.9794
696.7	14.35	0.7121	A	0.9794
692.5	14.44	0.5369	A	0.9794
670.5	14.91	23.7	A	0.9794
666.1	15.01	0.0629	A	0.9794
652.3	15.33	12.84	A	0.9794
652.1	15.33	1.785	A	0.9794
647	15.46	0.3617	A	0.9794
646.4	15.47	12.95	A	0.9794
638.2	15.67	0.0266	A	0.9794
630.8	15.85	0.0112	A	0.9794
625.7	15.98	2.886	A	0.9794
621.4	16.09	1.625	A	0.9794
620.5	16.12	0.0292	A	0.9794
614.7	16.27	0.1294	A	0.9794
611.6	16.35	10.52	A	0.9794
609	16.42	1.725	A	0.9794
606.6	16.49	0.0206	A	0.9794
603.5	16.57	0.9874	A	0.9794
597.9	16.73	0.0418	A	0.9794
594.6	16.82	0.044	A	0.9794
585.1	17.09	1.027	A	0.9794
573.7	17.43	0.0088	A	0.9794
570.2	17.54	2.717	A	0.9794
564.5	17.72	8.155	A	0.9794
563.3	17.75	0.0706	A	0.9794
561.2	17.82	0.1893	A	0.9794
559.1	17.89	0.4266	A	0.9794
551.6	18.13	0.7618	A	0.9794
548.1	18.24	0.1086	A	0.9794
538.9	18.56	3.027	A	0.9794
537	18.62	2.174	A	0.9794
532	18.8	0.3649	A	0.9794
529	18.9	4.1	A	0.9794
524.5	19.07	0.3619	A	0.9794
511.6	19.55	0.3642	A	0.9794
504.9	19.8	1.352	A	0.9794
492.6	20.3	0.5557	A	0.9794
487.2	20.53	0.6139	A	0.9794
481.5	20.77	0.1546	A	0.9794
479.7	20.85	0.0353	A	0.9794
467.7	21.38	0.0843	A	0.9794
463.7	21.57	0.131	A	0.9794
462.7	21.61	0.0345	A	0.9794
455.9	21.94	0.1961	A	0.9794
454.8	21.99	1.907	A	0.9794
447.5	22.35	0.7758	A	0.9794
431.9	23.15	2.436	A	0.9794
415.5	24.07	0.3594	A	0.9794
414.4	24.13	0.1349	A	0.9794
391.4	25.55	2.3	A	0.9794
390.6	25.6	1.032	A	0.9794
385.3	25.95	0.25	A	0.9794
380.2	26.3	0.0831	A	0.9794
358.6	27.88	0.0033	A	0.9794
354.4	28.22	0.4399	A	0.9794
349.7	28.59	0.7763	A	0.9794
333.2	30.01	2.75	A	0.9794
330.2	30.28	0.4284	A	0.9794
327.2	30.56	0.0065	A	0.9794
323.2	30.94	0.3448	A	0.9794
300.5	33.28	1.059	A	0.9794
299.7	33.36	3.064	A	0.9794
296.4	33.74	1.082	A	0.9794
296.2	33.77	1.172	A	0.9794
281.3	35.55	1.567	A	0.9794
277.7	36.01	0.3799	A	0.9794
268.9	37.19	0.0095	A	0.9794
266.2	37.56	0.551	A	0.9794
247	40.49	0.8394	A	0.9794
229	43.67	1.243	A	0.9794
209.7	47.68	0.6004	A	0.9794
198.5	50.38	0.1903	A	0.9794
197.3	50.67	0.2619	A	0.9794
194.3	51.46	0.4754	A	0.9794
161.2	62.03	0.4268	A	0.9794
134.7	74.23	0.8455	A	0.9794
132.8	75.28	4.099	A	0.9794
127.8	78.26	0.2401	A	0.9794
120.9	82.71	0.0092	A	0.9794
113.7	87.92	0.4247	A	0.9794
108	92.59	0.0043	A	0.9794
98.91	101.1	0.0085	A	0.9794
72.94	137.1	0.0649	A	0.9794
68.19	146.6	2.914	A	0.9794
34.29	291.6	0.0009	A	0.9794
28.27	353.7	0.2152	A	0.9794
24.6	406.6	0.0036	A	0.9794
16.58	603	0.0347	A	0.9794
9.224	1084	0.0082	A	0.9794
3.971	2518	0.0014	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