NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3127	3.198	0.489	A	0.9595
3125	3.2	29.9	A	0.9595
3124	3.201	16.56	B	0.9595
3109	3.216	3.865	B	0.9595
3107	3.219	2.41	A	0.9595
3105	3.22	0.2372	B	0.9595
3097	3.229	11.06	A	0.9595
3096	3.229	291.2	B	0.9595
3096	3.23	198	A	0.9595
3091	3.235	20.37	A	0.9595
3091	3.235	1.637	B	0.9595
3090	3.237	7.921	A	0.9595
3087	3.24	0.1291	B	0.9595
3085	3.242	13.11	B	0.9595
3084	3.242	19.89	A	0.9595
3077	3.25	20.45	A	0.9595
3077	3.25	5.614	B	0.9595
3076	3.251	0.6688	B	0.9595
3062	3.266	1.923	A	0.9595
3062	3.266	142.3	B	0.9595
3060	3.268	94.17	A	0.9595
3058	3.27	91.48	A	0.9595
3058	3.27	17.51	B	0.9595
3056	3.272	81.02	B	0.9595
3043	3.286	2.77	A	0.9595
3043	3.286	30.08	B	0.9595
3041	3.289	12.08	A	0.9595
3041	3.289	5.101	B	0.9595
3040	3.289	5.234	A	0.9595
3039	3.29	0.3575	B	0.9595
1585	6.307	13	B	0.9523
1582	6.32	35.06	A	0.9523
1580	6.331	18.86	B	0.9523
1573	6.356	208.8	A	0.9523
1573	6.359	17.06	B	0.9523
1571	6.364	6.361	A	0.9523
1555	6.43	891.7	A	0.9523
1553	6.439	391.7	B	0.9523
1544	6.477	21.86	A	0.9523
1542	6.486	117.1	B	0.9523
1535	6.515	284.8	A	0.9523
1533	6.521	117.2	B	0.9523
1526	6.552	1.003	A	0.9523
1522	6.569	157.5	B	0.9523
1501	6.662	76.68	A	0.9523
1498	6.677	63.36	A	0.9523
1491	6.705	70.61	B	0.9523
1484	6.74	3.602	A	0.9523
1482	6.749	173.4	B	0.9523
1476	6.776	134.2	A	0.9523
1476	6.776	7.282	B	0.9523
1463	6.835	352.4	B	0.9523
1453	6.883	25.14	A	0.9523
1443	6.929	5.131	B	0.9523
1442	6.935	3.71	A	0.9523
1438	6.956	161.4	B	0.9523
1431	6.989	2.272	A	0.9523
1428	7.005	237.2	A	0.9523
1427	7.006	257.9	B	0.9523
1420	7.044	624.9	B	0.9523
1414	7.07	515.4	A	0.9523
1399	7.149	14	A	0.9523
1393	7.179	94.56	B	0.9523
1387	7.211	93.8	B	0.9523
1381	7.24	170.2	A	0.9523
1377	7.262	312.2	B	0.9523
1342	7.451	8.761	A	0.9523
1330	7.518	7.157	B	0.9523
1326	7.539	31.93	A	0.9523
1318	7.585	37.9	A	0.9523
1316	7.597	103.2	B	0.9523
1313	7.613	37.27	A	0.9523
1313	7.619	0.3341	B	0.9523
1306	7.656	6.926	A	0.9523
1305	7.664	120	B	0.9523
1305	7.664	70.42	A	0.9523
1301	7.686	103.7	A	0.9523
1296	7.718	55.08	B	0.9523
1289	7.756	59.82	B	0.9523
1288	7.765	1012	A	0.9523
1284	7.789	15.13	B	0.9523
1282	7.798	31.29	A	0.9523
1268	7.888	284	B	0.9523
1266	7.9	674.8	A	0.9523
1247	8.022	50.43	B	0.9523
1241	8.06	10.78	A	0.9523
1231	8.122	170.1	A	0.9523
1228	8.143	16.37	A	0.9523
1227	8.152	10.38	B	0.9523
1225	8.165	591.1	A	0.9523
1222	8.186	79.5	B	0.9523
1206	8.291	52.62	A	0.9523
1196	8.363	1092	B	0.9523
1180	8.473	7.372	A	0.9523
1179	8.484	6.749	A	0.9523
1176	8.502	4.61	B	0.9523
1173	8.528	0.048	A	0.9523
1172	8.53	531.3	B	0.9523
1169	8.555	82.11	B	0.9523
1169	8.556	28.27	A	0.9523
1168	8.559	414.4	B	0.9523
1124	8.897	4.411	A	0.9523
1123	8.902	5.928	B	0.9523
1122	8.914	0.085	B	0.9523
1096	9.121	0.4184	A	0.9523
1093	9.15	0.2934	A	0.9523
1093	9.153	316.5	B	0.9523
1060	9.432	4.961	B	0.9563
1060	9.434	7.015	A	0.9563
1056	9.472	41.05	A	0.9563
1053	9.496	14.39	A	0.9563
1051	9.515	75.05	B	0.9563
1048	9.542	623.9	B	0.9563
1045	9.569	36.47	B	0.9563
1040	9.614	38.81	A	0.9563
1028	9.729	0.2148	A	0.9563
1015	9.85	387.9	B	0.9563
1007	9.928	4.252	B	0.9563
1000	9.998	32.76	A	0.9563
990.5	10.1	76.03	A	0.9563
987.5	10.13	58.49	B	0.9563
986.7	10.13	86.26	B	0.9563
964.8	10.36	0.0014	A	0.9563
964.8	10.36	0.6531	B	0.9563
958.1	10.44	0.0849	B	0.9563
956.4	10.46	0.1564	B	0.9563
956.1	10.46	0.0002	A	0.9563
955.8	10.46	0.0033	A	0.9563
926.9	10.79	5.168	B	0.9563
926.9	10.79	0.0017	A	0.9563
917.6	10.9	3.476	B	0.9563
910.8	10.98	0.7052	B	0.9563
910.5	10.98	0.006	A	0.9563
903.7	11.07	0.0006	A	0.9563
890.8	11.23	94.51	B	0.9563
887.1	11.27	3.232	A	0.9563
862.3	11.6	0.058	A	0.9563
852.8	11.73	5.541	B	0.9563
852.6	11.73	0.5584	A	0.9563
851.1	11.75	27.14	B	0.9563
848	11.79	0.5359	A	0.9563
846.7	11.81	33.09	B	0.9563
845.3	11.83	0.4915	A	0.9563
838.7	11.92	0.0379	A	0.9563
838.3	11.93	0.1638	B	0.9563
833.4	12	30.77	B	0.9563
817.7	12.23	0.1845	A	0.9563
810.7	12.34	19.07	B	0.9563
790.3	12.65	21.82	A	0.9563
784.6	12.75	7.186	B	0.9563
776.9	12.87	194.5	B	0.9563
775.8	12.89	32.71	A	0.9563
766.1	13.05	0.1909	A	0.9563
759.6	13.16	2.91	B	0.9563
759.1	13.17	0.3754	A	0.9563
750.9	13.32	0.0116	A	0.9563
747.8	13.37	114.6	B	0.9563
743	13.46	0.7858	A	0.9563
742.8	13.46	51.8	B	0.9563
740.9	13.5	125.1	B	0.9563
740.6	13.5	0.801	A	0.9563
729.6	13.71	2349	B	0.9563
728.3	13.73	0.0216	A	0.9563
720.2	13.89	0.0289	A	0.9563
710	14.08	4.449	B	0.9563
709.2	14.1	0.7335	A	0.9563
708.1	14.12	56.76	B	0.9563
701.7	14.25	16.9	A	0.9563
691.6	14.46	3.562	B	0.9563
688.5	14.52	2.712	A	0.9563
684.9	14.6	315.9	B	0.9563
679.9	14.71	2.133	A	0.9563
677.7	14.76	925.8	B	0.9563
670.1	14.92	0.0014	A	0.9563
666.5	15	675.5	B	0.9563
657	15.22	0	A	0.9563
638.7	15.66	15.46	A	0.9563
637.3	15.69	13.1	B	0.9563
629.5	15.89	109	B	0.9563
625.8	15.98	6.543	B	0.9563
625.7	15.98	4.103	A	0.9563
622.2	16.07	0.5188	A	0.9563
613.7	16.3	1009	B	0.9563
607.4	16.46	29.88	B	0.9563
597.6	16.73	12.68	A	0.9563
568.9	17.58	3.399	A	0.9563
567.7	17.61	1484	B	0.9563
556.7	17.96	0.0332	A	0.9563
556.1	17.98	10.44	B	0.9563
555.4	18	0	A	0.9563
539.3	18.54	17.95	B	0.9563
538.5	18.57	0.1026	A	0.9563
536.6	18.64	1.469	B	0.9563
512.5	19.51	7.671	A	0.9563
503	19.88	0.0073	B	0.9563
482.3	20.74	1004	B	0.9563
462.5	21.62	0.0023	A	0.9563
458.8	21.79	1.705	B	0.9563
452	22.12	0.0017	A	0.9563
445.3	22.46	1.296	A	0.9563
434.5	23.02	212	B	0.9563
429.7	23.27	61.81	B	0.9563
427.9	23.37	0.0072	A	0.9563
425.8	23.49	32.25	B	0.9563
410.6	24.36	19.2	B	0.9563
405.3	24.67	0.1838	A	0.9563
401	24.94	30.61	A	0.9563
399.7	25.02	1.595	B	0.9563
396.6	25.22	0.7938	A	0.9563
386.5	25.87	0.4924	B	0.9563
378.1	26.45	0.059	A	0.9563
376	26.6	497.5	B	0.9563
367	27.24	2.482	B	0.9563
362	27.63	0.4232	A	0.9563
301.7	33.15	367.9	B	0.9563
293.7	34.05	599.3	B	0.9563
283	35.34	0.0583	A	0.9563
279.9	35.73	0	A	0.9563
273	36.62	30.57	B	0.9563
271.2	36.87	0.1943	A	0.9563
261.5	38.25	2.778	A	0.9563
248.4	40.27	363.7	B	0.9563
202.5	49.39	0.3627	A	0.9563
198.2	50.46	31.97	B	0.9563
170.4	58.68	0.6311	A	0.9563
164.9	60.65	0.1953	A	0.9563
159.6	62.67	69.92	B	0.9563
155.7	64.22	0.0106	A	0.9563
145.2	68.85	5.993	B	0.9563
141.7	70.6	5.136	B	0.9563
127.4	78.52	0.0871	B	0.9563
126.6	78.97	0.0034	A	0.9563
88.25	113.3	3.526	B	0.9563
86.92	115	0.0246	A	0.9563
74.25	134.7	0.0354	A	0.9563
68.23	146.6	0.5865	B	0.9563
60.65	164.9	0.0002	A	0.9563
58.38	171.3	0.8738	B	0.9563
51.46	194.3	0.4025	A	0.9563
49.4	202.4	8.34	B	0.9563
43.14	231.8	0.1234	A	0.9563
40.07	249.5	0.0526	B	0.9563
24.41	409.7	0.3022	B	0.9563
8.632	1158	0.0023	A	0.9563
6.183	1617	0.0013	A	0.9563
5.614	1781	1.044	B	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