NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.172	0.7831	A	0.9595
3151	3.173	65.33	A	0.9595
3150	3.174	10.87	A	0.9595
3149	3.176	26.76	A	0.9595
3131	3.194	40.59	A	0.9595
3125	3.2	177.8	A	0.9595
3124	3.201	31.38	A	0.9595
3122	3.203	122.6	A	0.9595
3121	3.204	18.15	A	0.9595
3113	3.212	0.3099	A	0.9595
3111	3.215	6.696	A	0.9595
3108	3.217	9.002	A	0.9595
3106	3.22	8.262	A	0.9595
3105	3.22	7.034	A	0.9595
3105	3.221	4.998	A	0.9595
3104	3.222	42.45	A	0.9595
3101	3.224	0.5921	A	0.9595
3101	3.225	36.57	A	0.9595
3099	3.227	10.24	A	0.9595
3096	3.23	8.659	A	0.9595
3086	3.24	45.83	A	0.9595
3085	3.241	63.88	A	0.9595
3083	3.244	21.53	A	0.9595
3081	3.245	19.63	A	0.9595
3080	3.247	4.819	A	0.9595
3079	3.247	24.47	A	0.9595
3076	3.251	12.96	A	0.9595
3072	3.255	0.4977	A	0.9595
3072	3.256	0.4334	A	0.9595
3070	3.258	0.0945	A	0.9595
1589	6.295	1.205	A	0.9523
1586	6.305	1.53	A	0.9523
1580	6.328	22.65	A	0.9523
1578	6.336	58.36	A	0.9523
1575	6.351	53.62	A	0.9523
1571	6.367	1041	A	0.9523
1566	6.385	63.31	A	0.9523
1562	6.403	56.74	A	0.9523
1556	6.427	947.6	A	0.9523
1554	6.436	188	A	0.9523
1550	6.452	228.6	A	0.9523
1548	6.46	1309	A	0.9523
1546	6.47	1714	A	0.9523
1538	6.501	298.5	A	0.9523
1536	6.51	377.6	A	0.9523
1531	6.53	40.75	A	0.9523
1523	6.565	278	A	0.9523
1510	6.623	3.609	A	0.9523
1491	6.709	3.881	A	0.9523
1488	6.723	60.88	A	0.9523
1484	6.738	193.6	A	0.9523
1482	6.749	49.03	A	0.9523
1481	6.754	126.5	A	0.9523
1473	6.79	171.8	A	0.9523
1469	6.806	29.75	A	0.9523
1464	6.832	194.6	A	0.9523
1461	6.847	50.95	A	0.9523
1453	6.884	176.1	A	0.9523
1448	6.906	10.56	A	0.9523
1441	6.937	45.95	A	0.9523
1436	6.965	67.17	A	0.9523
1433	6.977	172.7	A	0.9523
1430	6.992	64.99	A	0.9523
1424	7.023	23.62	A	0.9523
1413	7.076	256	A	0.9523
1397	7.16	17.51	A	0.9523
1390	7.194	29.18	A	0.9523
1385	7.222	24.77	A	0.9523
1369	7.306	31.83	A	0.9523
1365	7.328	115.2	A	0.9523
1344	7.44	2.037	A	0.9523
1340	7.463	32.92	A	0.9523
1337	7.477	13.61	A	0.9523
1333	7.501	60	A	0.9523
1329	7.527	542.7	A	0.9523
1325	7.549	174.4	A	0.9523
1322	7.567	45.26	A	0.9523
1320	7.575	227.3	A	0.9523
1315	7.606	158.7	A	0.9523
1311	7.625	7.613	A	0.9523
1310	7.636	50.02	A	0.9523
1302	7.679	88.29	A	0.9523
1300	7.693	364.1	A	0.9523
1298	7.702	309.1	A	0.9523
1293	7.731	136.8	A	0.9523
1293	7.736	509.8	A	0.9523
1287	7.77	56.14	A	0.9523
1285	7.782	2.25	A	0.9523
1278	7.827	49.96	A	0.9523
1271	7.87	63.02	A	0.9523
1263	7.915	392.3	A	0.9523
1258	7.946	140.6	A	0.9523
1250	8.001	223.3	A	0.9523
1248	8.012	138.3	A	0.9523
1245	8.035	947	A	0.9523
1241	8.057	173.2	A	0.9523
1234	8.106	816	A	0.9523
1230	8.133	982.4	A	0.9523
1224	8.173	495.8	A	0.9523
1213	8.247	45.58	A	0.9523
1210	8.266	11.97	A	0.9523
1205	8.297	7.45	A	0.9523
1203	8.309	116.3	A	0.9523
1198	8.346	192.6	A	0.9523
1189	8.41	89.98	A	0.9523
1185	8.436	52.95	A	0.9523
1181	8.466	30.55	A	0.9523
1150	8.699	2.794	A	0.9523
1148	8.712	52.92	A	0.9523
1141	8.764	0.1454	A	0.9523
1131	8.839	8.351	A	0.9523
1118	8.948	2.089	A	0.9523
1107	9.037	31.21	A	0.9523
1103	9.069	30.42	A	0.9523
1101	9.08	35.51	A	0.9523
1098	9.105	340.6	A	0.9523
1084	9.227	0.0519	A	0.9523
1078	9.274	52.2	A	0.9523
1068	9.36	12.22	A	0.9523
1062	9.415	5.79	A	0.9523
1062	9.42	11.82	A	0.9563
1055	9.48	2.588	A	0.9563
1051	9.513	3.554	A	0.9563
1033	9.678	14.35	A	0.9563
1020	9.808	4.496	A	0.9563
1010	9.904	0.023	A	0.9563
999.8	10	62.63	A	0.9563
995.5	10.05	0.0695	A	0.9563
995.5	10.05	0.2546	A	0.9563
993.4	10.07	107.3	A	0.9563
992.5	10.08	1.687	A	0.9563
991.5	10.09	23.9	A	0.9563
990.7	10.09	0.0045	A	0.9563
987	10.13	0.2587	A	0.9563
980.4	10.2	0.0229	A	0.9563
979.4	10.21	0.1151	A	0.9563
978.7	10.22	0.2094	A	0.9563
953.8	10.48	0.0735	A	0.9563
948.2	10.55	1.401	A	0.9563
946.3	10.57	0.3987	A	0.9563
939.5	10.64	0.0417	A	0.9563
933	10.72	28.67	A	0.9563
905.6	11.04	0.8187	A	0.9563
900	11.11	73.82	A	0.9563
899.6	11.12	2.97	A	0.9563
895.9	11.16	0.2269	A	0.9563
894.6	11.18	0.1029	A	0.9563
868	11.52	1.384	A	0.9563
865.2	11.56	0.1401	A	0.9563
864	11.57	2.151	A	0.9563
861.7	11.6	8.447	A	0.9563
860.3	11.62	11.42	A	0.9563
860	11.63	3.043	A	0.9563
854.2	11.71	33.39	A	0.9563
849.4	11.77	14.79	A	0.9563
823.6	12.14	0.0456	A	0.9563
819.5	12.2	1.004	A	0.9563
819.1	12.21	10.93	A	0.9563
810.9	12.33	8.253	A	0.9563
800.6	12.49	0.6222	A	0.9563
796.9	12.55	25.31	A	0.9563
790	12.66	86.42	A	0.9563
787.6	12.7	29.55	A	0.9563
779	12.84	53.93	A	0.9563
774.7	12.91	38.38	A	0.9563
773.1	12.94	0.126	A	0.9563
767.5	13.03	1.133	A	0.9563
767.2	13.03	36.29	A	0.9563
761.7	13.13	60.66	A	0.9563
755.9	13.23	140.8	A	0.9563
755.7	13.23	15.51	A	0.9563
749.3	13.35	0.1391	A	0.9563
743	13.46	1.561	A	0.9563
733.4	13.63	10.47	A	0.9563
724	13.81	197.2	A	0.9563
719.3	13.9	2.607	A	0.9563
712	14.04	19.84	A	0.9563
705.4	14.18	42.71	A	0.9563
699.9	14.29	0.3176	A	0.9563
695.7	14.37	0.3959	A	0.9563
694	14.41	0.3371	A	0.9563
691.8	14.46	1.832	A	0.9563
690.6	14.48	7.659	A	0.9563
686.8	14.56	1.999	A	0.9563
671.3	14.9	1.009	A	0.9563
669.8	14.93	28.13	A	0.9563
660.2	15.15	95.85	A	0.9563
651.2	15.36	2.51	A	0.9563
638.3	15.67	26.16	A	0.9563
634.1	15.77	9.187	A	0.9563
627.8	15.93	17.55	A	0.9563
624.6	16.01	1.07	A	0.9563
617.8	16.19	0.9977	A	0.9563
617.4	16.2	0.1957	A	0.9563
614.5	16.27	0.8437	A	0.9563
610.6	16.38	1.685	A	0.9563
599.5	16.68	1.691	A	0.9563
588.6	16.99	5.256	A	0.9563
585.2	17.09	0.6157	A	0.9563
569.1	17.57	4.525	A	0.9563
566.9	17.64	0.1641	A	0.9563
552.1	18.11	4.195	A	0.9563
550.5	18.17	0.9257	A	0.9563
543.7	18.39	0.26	A	0.9563
538.7	18.56	0.0866	A	0.9563
528.3	18.93	1.541	A	0.9563
515.1	19.41	5.899	A	0.9563
505.7	19.77	1.638	A	0.9563
499.9	20	0.9673	A	0.9563
495.7	20.17	3.58	A	0.9563
487.9	20.5	0.0711	A	0.9563
476.1	21	0.0568	A	0.9563
465.4	21.49	0.0567	A	0.9563
459.9	21.74	0.707	A	0.9563
455.4	21.96	0.2347	A	0.9563
441.1	22.67	0.2982	A	0.9563
437.8	22.84	28.99	A	0.9563
436.7	22.9	3.058	A	0.9563
430.6	23.22	2.26	A	0.9563
422.8	23.65	0.319	A	0.9563
415.7	24.05	5.144	A	0.9563
411.6	24.3	2.041	A	0.9563
408.5	24.48	6.093	A	0.9563
403.3	24.8	5.01	A	0.9563
395.3	25.29	0.5062	A	0.9563
392.4	25.48	0.9907	A	0.9563
386.9	25.85	0.4474	A	0.9563
373.9	26.75	5.794	A	0.9563
365.7	27.35	0.3827	A	0.9563
340.8	29.34	16.24	A	0.9563
326.7	30.61	0.0382	A	0.9563
320.7	31.18	7.812	A	0.9563
314.6	31.79	0.084	A	0.9563
299.8	33.35	0.0259	A	0.9563
280.9	35.6	8.756	A	0.9563
273.3	36.6	0.2091	A	0.9563
272.3	36.72	1.131	A	0.9563
265.5	37.66	0.0394	A	0.9563
246.4	40.58	0.1456	A	0.9563
230.4	43.41	30.58	A	0.9563
201.9	49.52	3.841	A	0.9563
187.8	53.24	0.7523	A	0.9563
183.5	54.5	0.4875	A	0.9563
177.3	56.39	6.916	A	0.9563
168.5	59.34	0.2917	A	0.9563
141.1	70.86	0.1462	A	0.9563
131.1	76.26	0.1469	A	0.9563
129.6	77.17	1.135	A	0.9563
126.9	78.78	0.1108	A	0.9563
115.9	86.27	0.019	A	0.9563
105.9	94.4	0.7288	A	0.9563
100.4	99.64	2.124	A	0.9563
86.4	115.7	0.005	A	0.9563
73.82	135.5	2.218	A	0.9563
69.32	144.3	0.2159	A	0.9563
67.52	148.1	0.0292	A	0.9563
61.3	163.1	0.2086	A	0.9563
39	256.4	0.1345	A	0.9563
37.81	264.5	0.0138	A	0.9563
18.39	543.7	0.0261	A	0.9563
12.8	781.1	0.0148	A	0.9563
7.856	1273	0.0044	A	0.9563
6.094	1641	0.0031	A	0.9563
4.334	2308	0.0109	A	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