NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3149	3.175	12.15	A	0.9597
3147	3.177	36.8	A	0.9597
3146	3.178	21.1	A	0.9597
3129	3.196	83.4	A	0.9597
3129	3.196	24.93	A	0.9597
3127	3.198	1.28	A	0.9597
3121	3.204	20.45	A	0.9597
3120	3.205	38.65	A	0.9597
3117	3.208	110.1	A	0.9597
3113	3.213	0.3865	A	0.9597
3106	3.219	8.208	A	0.9597
3103	3.223	2.287	A	0.9597
3102	3.223	1.662	A	0.9597
3102	3.224	3.586	A	0.9597
3100	3.226	23.63	A	0.9597
3099	3.227	32.53	A	0.9597
3098	3.228	3.034	A	0.9597
3097	3.228	13.55	A	0.9597
3094	3.232	6.924	A	0.9597
3090	3.236	6.733	A	0.9597
3086	3.241	34.94	A	0.9597
3083	3.243	39.44	A	0.9597
3082	3.245	21.36	A	0.9597
3081	3.246	13.93	A	0.9597
3079	3.247	23.6	A	0.9597
3079	3.247	5.907	A	0.9597
3074	3.254	0.6306	A	0.9597
3071	3.257	0.2829	A	0.9597
3070	3.257	0.8129	A	0.9597
3067	3.261	0.4648	A	0.9597
1616	6.189	1.078	A	0.9691
1612	6.203	27.81	A	0.9691
1612	6.205	5.141	A	0.9691
1605	6.229	12.11	A	0.9691
1604	6.235	103.6	A	0.9691
1598	6.257	71.89	A	0.9691
1592	6.282	123.4	A	0.9691
1588	6.296	1091	A	0.9691
1580	6.33	1585	A	0.9691
1577	6.341	327.5	A	0.9691
1574	6.354	404.9	A	0.9691
1573	6.359	238.9	A	0.9691
1568	6.377	2859	A	0.9691
1561	6.408	121	A	0.9691
1557	6.421	115.4	A	0.9691
1543	6.481	1.353	A	0.9691
1537	6.506	32.16	A	0.9691
1532	6.529	43.56	A	0.9691
1515	6.6	74.7	A	0.9691
1507	6.637	28.19	A	0.9691
1503	6.651	4.832	A	0.9691
1500	6.665	56.96	A	0.9691
1491	6.708	11.12	A	0.9691
1485	6.736	32.05	A	0.9691
1484	6.74	66.87	A	0.9691
1478	6.767	75	A	0.9691
1468	6.814	5.218	A	0.9691
1466	6.821	12.7	A	0.9691
1454	6.876	30.09	A	0.9691
1453	6.882	33.82	A	0.9691
1449	6.903	7.503	A	0.9691
1444	6.924	9.093	A	0.9691
1439	6.948	456	A	0.9691
1435	6.968	157.7	A	0.9691
1427	7.009	4.941	A	0.9691
1416	7.064	36.71	A	0.9691
1405	7.118	75.55	A	0.9691
1400	7.141	73.97	A	0.9691
1384	7.226	33.5	A	0.9691
1364	7.331	11.29	A	0.9691
1362	7.343	37.34	A	0.9691
1355	7.378	4.628	A	0.9691
1353	7.389	143.8	A	0.9691
1351	7.399	21.55	A	0.9691
1343	7.446	17.22	A	0.9691
1338	7.474	25.29	A	0.9691
1336	7.484	279.6	A	0.9691
1332	7.507	380.4	A	0.9691
1329	7.525	131.5	A	0.9691
1328	7.53	197.2	A	0.9691
1325	7.546	7.26	A	0.9691
1313	7.613	4.655	A	0.9691
1311	7.628	10.07	A	0.9691
1306	7.657	580.8	A	0.9691
1303	7.672	363.8	A	0.9691
1300	7.693	162.2	A	0.9691
1295	7.721	600.7	A	0.9691
1286	7.777	182.6	A	0.9691
1280	7.811	199	A	0.9691
1276	7.835	296.1	A	0.9691
1263	7.92	44.98	A	0.9691
1259	7.945	421.6	A	0.9691
1258	7.948	5.287	A	0.9691
1248	8.011	1087	A	0.9691
1245	8.033	54.35	A	0.9691
1240	8.066	310.3	A	0.9691
1238	8.076	413.5	A	0.9691
1236	8.093	1369	A	0.9691
1228	8.146	66.54	A	0.9691
1219	8.204	35.44	A	0.9691
1215	8.229	60.12	A	0.9691
1203	8.315	103.1	A	0.9691
1193	8.383	11.43	A	0.9691
1180	8.474	0.7304	A	0.9691
1178	8.488	109.2	A	0.9691
1175	8.51	24.72	A	0.9691
1170	8.548	33.87	A	0.9691
1169	8.557	6.157	A	0.9691
1166	8.575	68.96	A	0.9691
1142	8.759	140.2	A	0.9691
1132	8.83	1.022	A	0.9691
1120	8.932	48.11	A	0.9691
1113	8.986	87.84	A	0.9691
1112	8.991	118.9	A	0.9691
1107	9.032	10.69	A	0.9691
1096	9.128	41.14	A	0.9691
1083	9.234	166.8	A	0.9691
1077	9.287	1.955	A	0.9794
1073	9.316	5.536	A	0.9794
1070	9.35	57.09	A	0.9794
1068	9.361	0.685	A	0.9794
1063	9.405	12.87	A	0.9794
1062	9.415	3.765	A	0.9794
1050	9.519	5.65	A	0.9794
1030	9.711	11.73	A	0.9794
1002	9.98	15.28	A	0.9794
1001	9.995	15.43	A	0.9794
997.1	10.03	97.26	A	0.9794
995.4	10.05	44.04	A	0.9794
990.4	10.1	21.84	A	0.9794
977.7	10.23	0.0141	A	0.9794
972.8	10.28	0.0384	A	0.9794
969.3	10.32	0.0258	A	0.9794
964.9	10.36	0.0346	A	0.9794
960.8	10.41	0.0032	A	0.9794
959.2	10.43	0.0444	A	0.9794
938.1	10.66	0.3735	A	0.9794
930.1	10.75	21.18	A	0.9794
929.9	10.75	8.644	A	0.9794
928.8	10.77	0.7886	A	0.9794
922.8	10.84	0.2355	A	0.9794
918.3	10.89	0.0211	A	0.9794
916.4	10.91	0.1791	A	0.9794
886.8	11.28	31.23	A	0.9794
886.7	11.28	5.86	A	0.9794
885.4	11.29	0.4895	A	0.9794
859.2	11.64	2.411	A	0.9794
855.8	11.69	2.846	A	0.9794
854.6	11.7	52.31	A	0.9794
853.5	11.72	1.371	A	0.9794
852.6	11.73	0.0905	A	0.9794
850.3	11.76	219.4	A	0.9794
845	11.83	3.289	A	0.9794
836.5	11.95	7.046	A	0.9794
827.9	12.08	18.77	A	0.9794
821	12.18	55.34	A	0.9794
809.8	12.35	5.949	A	0.9794
800.6	12.49	0.6134	A	0.9794
799.2	12.51	3.929	A	0.9794
797.5	12.54	1.103	A	0.9794
790.6	12.65	52.36	A	0.9794
785.3	12.73	17.9	A	0.9794
776	12.89	4.057	A	0.9794
769.1	13	1.444	A	0.9794
762.7	13.11	10.47	A	0.9794
759.1	13.17	57.08	A	0.9794
756.6	13.22	14.98	A	0.9794
754.3	13.26	85.69	A	0.9794
751.2	13.31	36.33	A	0.9794
748.8	13.36	7.392	A	0.9794
744.3	13.44	9.627	A	0.9794
737	13.57	10.85	A	0.9794
730.1	13.7	0.1894	A	0.9794
728.1	13.73	2.411	A	0.9794
722.3	13.85	42.52	A	0.9794
716.7	13.95	3.869	A	0.9794
712.9	14.03	0.3465	A	0.9794
710.5	14.08	19.57	A	0.9794
703.8	14.21	25.45	A	0.9794
700.7	14.27	0.3001	A	0.9794
697.2	14.34	43.62	A	0.9794
694.4	14.4	0.0815	A	0.9794
686.6	14.56	16.32	A	0.9794
680.1	14.7	1.63	A	0.9794
672	14.88	52.82	A	0.9794
664.9	15.04	1.21	A	0.9794
657.1	15.22	0.6159	A	0.9794
653.8	15.3	1.276	A	0.9794
633.2	15.79	38.18	A	0.9794
631.8	15.83	14.93	A	0.9794
625.5	15.99	15.44	A	0.9794
625	16	1.73	A	0.9794
620.3	16.12	39.28	A	0.9794
617.7	16.19	0.2945	A	0.9794
614.7	16.27	0.6812	A	0.9794
612.1	16.34	0.8067	A	0.9794
604.2	16.55	0.8925	A	0.9794
594.5	16.82	1.014	A	0.9794
569.8	17.55	1.895	A	0.9794
566.2	17.66	35.03	A	0.9794
561.4	17.81	1.577	A	0.9794
553.6	18.06	0.2214	A	0.9794
547.7	18.26	0.133	A	0.9794
546.7	18.29	0.7339	A	0.9794
537.2	18.61	0.4323	A	0.9794
527.1	18.97	0.5858	A	0.9794
519.3	19.26	2.227	A	0.9794
509.1	19.64	1.916	A	0.9794
506.1	19.76	0.131	A	0.9794
492.9	20.29	3.502	A	0.9794
485.5	20.6	6.436	A	0.9794
477.9	20.92	0.3246	A	0.9794
472.5	21.16	1.623	A	0.9794
468.3	21.35	0.8597	A	0.9794
457.9	21.84	0.868	A	0.9794
448.3	22.3	5.377	A	0.9794
440	22.73	0.4974	A	0.9794
436.2	22.92	15.21	A	0.9794
436.1	22.93	0.8673	A	0.9794
427.8	23.38	2.305	A	0.9794
421.5	23.73	10.62	A	0.9794
415.8	24.05	3.369	A	0.9794
412.7	24.23	3.85	A	0.9794
406.6	24.6	0.4517	A	0.9794
402.8	24.82	4.126	A	0.9794
400.2	24.99	6.425	A	0.9794
393.5	25.41	0.7375	A	0.9794
355.3	28.15	0.4781	A	0.9794
347.9	28.74	0.8639	A	0.9794
330.5	30.25	0.3684	A	0.9794
318.3	31.42	0.3848	A	0.9794
315.3	31.72	0.2218	A	0.9794
300	33.33	0.0121	A	0.9794
294.2	33.99	22.46	A	0.9794
291.5	34.3	3.971	A	0.9794
286.3	34.92	0.2779	A	0.9794
268.8	37.21	0.1466	A	0.9794
257	38.9	66.46	A	0.9794
250	40	2.699	A	0.9794
243.3	41.1	5.592	A	0.9794
223.7	44.71	0.7892	A	0.9794
200.6	49.85	2.048	A	0.9794
191.2	52.3	0.976	A	0.9794
160.4	62.36	1.876	A	0.9794
155.6	64.25	1.878	A	0.9794
145.4	68.8	0.1229	A	0.9794
140.5	71.18	0.5874	A	0.9794
135.5	73.78	4.946	A	0.9794
124.4	80.36	2.333	A	0.9794
107.7	92.81	1.193	A	0.9794
105.5	94.79	0.1844	A	0.9794
95.8	104.4	0.8067	A	0.9794
90.58	110.4	0.6762	A	0.9794
70.11	142.6	0.0274	A	0.9794
68.51	146	0.1006	A	0.9794
56.35	177.5	0.5981	A	0.9794
49.44	202.3	0.1362	A	0.9794
38.81	257.7	0.0245	A	0.9794
31.47	317.8	0.2845	A	0.9794
30.13	331.9	0.0087	A	0.9794
22.57	443.1	0.0056	A	0.9794
9.357	1069	0.0055	A	0.9794
6.172	1620	0.001	A	0.9794
3.615	2767	0.0182	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