NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3151	3.174	2.864	A	0.9597
3140	3.185	20.9	A	0.9597
3130	3.195	50.78	A	0.9597
3126	3.199	5.639	A	0.9597
3124	3.201	21.37	A	0.9597
3123	3.202	15.89	A	0.9597
3120	3.205	11.97	A	0.9597
3120	3.206	39.82	A	0.9597
3117	3.208	79.32	A	0.9597
3108	3.217	3.404	A	0.9597
3107	3.218	0.963	A	0.9597
3106	3.219	0.9873	A	0.9597
3102	3.224	2.455	A	0.9597
3100	3.225	2.3	A	0.9597
3099	3.227	5.654	A	0.9597
3098	3.228	10.85	A	0.9597
3098	3.228	1.333	A	0.9597
3094	3.232	20.66	A	0.9597
3090	3.236	6.844	A	0.9597
3086	3.24	20.79	A	0.9597
3082	3.245	17.11	A	0.9597
3081	3.245	31.13	A	0.9597
3081	3.246	17.32	A	0.9597
3079	3.248	14.32	A	0.9597
3077	3.25	8.315	A	0.9597
3074	3.253	0.2328	A	0.9597
3069	3.259	0.3582	A	0.9597
3066	3.262	0.4329	A	0.9597
1617	6.186	2.978	A	0.9691
1611	6.207	25.48	A	0.9691
1609	6.215	0.0837	A	0.9691
1605	6.232	140.3	A	0.9691
1599	6.252	30.41	A	0.9691
1594	6.275	361.8	A	0.9691
1591	6.285	342.8	A	0.9691
1586	6.306	335.7	A	0.9691
1583	6.318	155.7	A	0.9691
1579	6.335	45.45	A	0.9691
1573	6.358	16.25	A	0.9691
1570	6.369	259.4	A	0.9691
1566	6.384	591.3	A	0.9691
1562	6.403	50.14	A	0.9691
1547	6.466	138.5	A	0.9691
1542	6.484	50.93	A	0.9691
1534	6.52	16.2	A	0.9691
1528	6.543	56.06	A	0.9691
1522	6.572	227.5	A	0.9691
1508	6.631	214.5	A	0.9691
1502	6.66	166.7	A	0.9691
1497	6.682	41.64	A	0.9691
1494	6.694	88.63	A	0.9691
1484	6.739	360	A	0.9691
1478	6.766	26.8	A	0.9691
1477	6.772	110.5	A	0.9691
1471	6.8	70.8	A	0.9691
1457	6.862	3.599	A	0.9691
1454	6.88	25.35	A	0.9691
1452	6.889	241.9	A	0.9691
1448	6.907	60.87	A	0.9691
1442	6.937	104.3	A	0.9691
1436	6.962	30.19	A	0.9691
1424	7.022	39.08	A	0.9691
1412	7.082	31.28	A	0.9691
1410	7.092	6.44	A	0.9691
1399	7.147	12.99	A	0.9691
1396	7.165	135.5	A	0.9691
1378	7.257	85.01	A	0.9691
1369	7.305	25.75	A	0.9691
1363	7.338	11.45	A	0.9691
1360	7.354	167.6	A	0.9691
1356	7.373	30.22	A	0.9691
1351	7.4	19.68	A	0.9691
1343	7.447	25.81	A	0.9691
1339	7.47	85.15	A	0.9691
1335	7.492	207.4	A	0.9691
1334	7.494	5.33	A	0.9691
1333	7.503	52.98	A	0.9691
1327	7.538	170	A	0.9691
1322	7.563	24	A	0.9691
1319	7.582	15.43	A	0.9691
1312	7.621	76.65	A	0.9691
1307	7.648	145.7	A	0.9691
1303	7.677	65.69	A	0.9691
1298	7.707	28.96	A	0.9691
1295	7.72	65.09	A	0.9691
1290	7.749	174.7	A	0.9691
1288	7.762	115.6	A	0.9691
1270	7.876	152.3	A	0.9691
1261	7.927	193.2	A	0.9691
1259	7.942	426.3	A	0.9691
1253	7.983	102	A	0.9691
1247	8.019	36.46	A	0.9691
1245	8.032	181.3	A	0.9691
1240	8.063	81.77	A	0.9691
1235	8.097	250.8	A	0.9691
1230	8.132	948.2	A	0.9691
1217	8.218	311.4	A	0.9691
1214	8.237	15.23	A	0.9691
1209	8.274	631.7	A	0.9691
1195	8.367	54.76	A	0.9691
1187	8.423	49.84	A	0.9691
1178	8.488	107.9	A	0.9691
1175	8.509	88.51	A	0.9691
1171	8.539	3.833	A	0.9691
1169	8.554	12.47	A	0.9691
1156	8.652	8.721	A	0.9691
1138	8.787	32.9	A	0.9691
1133	8.828	8.049	A	0.9691
1132	8.834	21.49	A	0.9691
1116	8.96	37.24	A	0.9691
1111	9.001	123.1	A	0.9691
1108	9.022	1.386	A	0.9691
1103	9.064	5.609	A	0.9691
1095	9.134	15.87	A	0.9691
1083	9.235	19.75	A	0.9691
1074	9.315	5.169	A	0.9794
1070	9.349	22.57	A	0.9794
1067	9.37	7.734	A	0.9794
1065	9.391	7.28	A	0.9794
1060	9.436	37.17	A	0.9794
1043	9.591	7.808	A	0.9794
1029	9.723	1.596	A	0.9794
1002	9.981	5.376	A	0.9794
1001	9.994	0.7592	A	0.9794
996.8	10.03	34.76	A	0.9794
989.7	10.1	0.9737	A	0.9794
978.2	10.22	0.0344	A	0.9794
971.6	10.29	0.0229	A	0.9794
966.8	10.34	0.1693	A	0.9794
964.2	10.37	0.0355	A	0.9794
962.2	10.39	0.0817	A	0.9794
959.4	10.42	0.061	A	0.9794
938.4	10.66	0.1111	A	0.9794
931.1	10.74	64.41	A	0.9794
930.6	10.75	2.357	A	0.9794
928	10.78	1.179	A	0.9794
917.9	10.89	0.3816	A	0.9794
915.8	10.92	0.0188	A	0.9794
897	11.15	0.7377	A	0.9794
894.4	11.18	0.1658	A	0.9794
893.1	11.2	22.72	A	0.9794
886.3	11.28	0.3374	A	0.9794
881.9	11.34	0.519	A	0.9794
872.9	11.46	12.98	A	0.9794
856.8	11.67	6.336	A	0.9794
855.7	11.69	0.1643	A	0.9794
852.6	11.73	0.0233	A	0.9794
850.1	11.76	0.4102	A	0.9794
837.6	11.94	24.75	A	0.9794
834.6	11.98	7.449	A	0.9794
825.3	12.12	0.5649	A	0.9794
808.2	12.37	8.968	A	0.9794
807	12.39	6.454	A	0.9794
804.9	12.42	0.1457	A	0.9794
800.8	12.49	1.508	A	0.9794
795	12.58	19.48	A	0.9794
789.2	12.67	8.765	A	0.9794
785.5	12.73	81.29	A	0.9794
776.7	12.88	2.057	A	0.9794
767.7	13.03	0.9894	A	0.9794
763.7	13.09	47.41	A	0.9794
761.8	13.13	8.006	A	0.9794
759	13.17	52.46	A	0.9794
755.4	13.24	62.99	A	0.9794
744.2	13.44	22.59	A	0.9794
739.8	13.52	5.203	A	0.9794
729.8	13.7	11.2	A	0.9794
726.1	13.77	0.1444	A	0.9794
720.4	13.88	7.658	A	0.9794
718.8	13.91	5.598	A	0.9794
717.4	13.94	3.677	A	0.9794
717.2	13.94	18.07	A	0.9794
713.5	14.01	16.88	A	0.9794
710.4	14.08	67.57	A	0.9794
709	14.1	14.06	A	0.9794
704	14.2	0.1131	A	0.9794
702.4	14.24	27.25	A	0.9794
685.6	14.59	0.6581	A	0.9794
678.2	14.74	1.508	A	0.9794
665.9	15.02	0.6009	A	0.9794
659.8	15.16	5.7	A	0.9794
650.6	15.37	3.459	A	0.9794
645.6	15.49	2.048	A	0.9794
643.1	15.55	19.95	A	0.9794
629.4	15.89	22.94	A	0.9794
624.6	16.01	32.81	A	0.9794
622.8	16.06	0.3453	A	0.9794
618.6	16.16	3.581	A	0.9794
614.9	16.26	27.06	A	0.9794
609	16.42	1.831	A	0.9794
606.5	16.49	1.895	A	0.9794
600.5	16.65	1.632	A	0.9794
597.7	16.73	0.8111	A	0.9794
573.3	17.44	0.8487	A	0.9794
570.3	17.54	1.737	A	0.9794
560.7	17.83	1.833	A	0.9794
555.8	17.99	6.117	A	0.9794
550.8	18.15	0.0445	A	0.9794
546.7	18.29	0.8618	A	0.9794
542.9	18.42	3.591	A	0.9794
540.3	18.51	2.982	A	0.9794
528.9	18.91	0.2532	A	0.9794
527.3	18.96	4.32	A	0.9794
507.2	19.72	0.4901	A	0.9794
499.7	20.01	0.9412	A	0.9794
489.3	20.44	0.3032	A	0.9794
483.6	20.68	2.568	A	0.9794
482.8	20.71	2.276	A	0.9794
476.7	20.98	0.2041	A	0.9794
467.1	21.41	2.548	A	0.9794
457.4	21.86	0.4823	A	0.9794
449.4	22.25	0.4929	A	0.9794
439.5	22.75	0.9298	A	0.9794
437.2	22.87	5.146	A	0.9794
430.1	23.25	2.179	A	0.9794
426.7	23.44	0.3185	A	0.9794
416.5	24.01	2.042	A	0.9794
413.7	24.17	3.762	A	0.9794
404.9	24.7	2.292	A	0.9794
398.5	25.1	0.1306	A	0.9794
396.7	25.21	10.79	A	0.9794
376.2	26.58	0.9529	A	0.9794
368.9	27.11	12.12	A	0.9794
359.9	27.78	1.569	A	0.9794
334.5	29.9	0.0261	A	0.9794
325.6	30.71	0.748	A	0.9794
314.8	31.76	6.576	A	0.9794
300.3	33.3	9.373	A	0.9794
298.1	33.55	0.4994	A	0.9794
294.9	33.91	0.2799	A	0.9794
285.4	35.03	1.038	A	0.9794
276.3	36.19	2.173	A	0.9794
269.5	37.1	0.0064	A	0.9794
255.5	39.14	5.605	A	0.9794
247.5	40.4	1.443	A	0.9794
217.2	46.03	15.76	A	0.9794
212.7	47.02	0.6742	A	0.9794
196	51.03	2.827	A	0.9794
189.9	52.65	0.2665	A	0.9794
169.4	59.04	1.362	A	0.9794
153.1	65.31	6.966	A	0.9794
134.6	74.31	0.061	A	0.9794
131.4	76.09	1.043	A	0.9794
126.2	79.26	1.022	A	0.9794
122.2	81.86	2.327	A	0.9794
116.1	86.14	0.438	A	0.9794
113.2	88.32	0.451	A	0.9794
91.8	108.9	0.0314	A	0.9794
70.92	141	0.1138	A	0.9794
69.51	143.9	0.0143	A	0.9794
57.42	174.2	0.6205	A	0.9794
48.14	207.7	0.1467	A	0.9794
38.4	260.5	0.0297	A	0.9794
34.24	292.1	0.2089	A	0.9794
21.99	454.8	0.2192	A	0.9794
17.81	561.4	0.0167	A	0.9794
8.59	1164	0.0192	A	0.9794
7.708	1297	0.012	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