NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3139	3.186	15.75	A	0.9595
3130	3.195	12.35	A	0.9595
3128	3.197	17.02	A	0.9595
3120	3.205	46.9	A	0.9595
3109	3.217	86.99	A	0.9595
3106	3.22	5.831	A	0.9595
3102	3.224	141.5	A	0.9595
3099	3.227	221.1	A	0.9595
3099	3.227	46.61	A	0.9595
3094	3.232	17.57	A	0.9595
3092	3.234	2.877	A	0.9595
3092	3.234	10.07	A	0.9595
3091	3.235	11.99	A	0.9595
3087	3.24	17.48	A	0.9595
3084	3.243	53.83	A	0.9595
3082	3.245	4.87	A	0.9595
3080	3.247	17.26	A	0.9595
3079	3.247	4.506	A	0.9595
3077	3.25	0.3787	A	0.9595
3065	3.263	48.54	A	0.9595
3062	3.265	42.35	A	0.9595
3061	3.267	60.69	A	0.9595
3058	3.27	71.17	A	0.9595
3047	3.281	42.02	A	0.9595
3047	3.282	10.22	A	0.9595
3044	3.285	5.245	A	0.9595
3044	3.285	9.112	A	0.9595
3040	3.289	236.5	A	0.9595
3040	3.289	5.969	A	0.9595
3038	3.292	49.56	A	0.9595
1586	6.305	0.9987	A	0.9523
1583	6.318	38.81	A	0.9523
1579	6.334	27.09	A	0.9523
1572	6.362	4.142	A	0.9523
1568	6.378	17.14	A	0.9523
1563	6.396	1053	A	0.9523
1557	6.421	515.1	A	0.9523
1556	6.427	137.2	A	0.9523
1549	6.454	7.21	A	0.9523
1547	6.465	151	A	0.9523
1546	6.469	59.3	A	0.9523
1538	6.502	349.7	A	0.9523
1536	6.509	893.3	A	0.9523
1525	6.557	2.382	A	0.9523
1518	6.589	10.54	A	0.9523
1509	6.627	350.5	A	0.9523
1508	6.631	181.1	A	0.9523
1498	6.674	39.67	A	0.9523
1486	6.728	47.87	A	0.9523
1482	6.746	94.66	A	0.9523
1478	6.765	255.9	A	0.9523
1475	6.781	44.8	A	0.9523
1473	6.79	20.55	A	0.9523
1461	6.845	22.93	A	0.9523
1458	6.857	225	A	0.9523
1447	6.91	202.8	A	0.9523
1443	6.932	7.872	A	0.9523
1440	6.944	21.32	A	0.9523
1437	6.959	76.83	A	0.9523
1433	6.979	112.3	A	0.9523
1427	7.008	123.7	A	0.9523
1417	7.059	371.8	A	0.9523
1412	7.081	60.37	A	0.9523
1408	7.1	349.1	A	0.9523
1397	7.16	170.7	A	0.9523
1386	7.217	682.8	A	0.9523
1379	7.251	340.9	A	0.9523
1376	7.268	28.85	A	0.9523
1366	7.322	92.98	A	0.9523
1351	7.4	16.35	A	0.9523
1345	7.434	50.55	A	0.9523
1339	7.471	8.288	A	0.9523
1329	7.524	38.47	A	0.9523
1324	7.552	31.01	A	0.9523
1320	7.574	63.35	A	0.9523
1318	7.587	107.1	A	0.9523
1317	7.594	26.26	A	0.9523
1313	7.614	174.6	A	0.9523
1307	7.651	16.38	A	0.9523
1305	7.664	120.5	A	0.9523
1301	7.686	149	A	0.9523
1298	7.702	26.1	A	0.9523
1295	7.721	100.1	A	0.9523
1292	7.738	27.12	A	0.9523
1287	7.768	628.8	A	0.9523
1281	7.807	25.43	A	0.9523
1279	7.816	27.23	A	0.9523
1266	7.897	153.5	A	0.9523
1261	7.93	5.325	A	0.9523
1254	7.977	37.25	A	0.9523
1244	8.037	1403	A	0.9523
1242	8.05	7.895	A	0.9523
1235	8.096	110.8	A	0.9523
1232	8.118	953.2	A	0.9523
1220	8.198	27.05	A	0.9523
1216	8.222	1792	A	0.9523
1213	8.243	61.65	A	0.9523
1212	8.254	911.9	A	0.9523
1203	8.309	189.9	A	0.9523
1201	8.327	68.55	A	0.9523
1187	8.425	430.1	A	0.9523
1187	8.427	91.27	A	0.9523
1179	8.483	104.3	A	0.9523
1177	8.493	303.1	A	0.9523
1174	8.521	594.7	A	0.9523
1172	8.532	161.3	A	0.9523
1162	8.603	11.83	A	0.9523
1149	8.704	5.543	A	0.9523
1126	8.88	3.967	A	0.9523
1115	8.972	209	A	0.9523
1109	9.014	5.647	A	0.9523
1105	9.047	1.814	A	0.9523
1102	9.077	224.2	A	0.9523
1098	9.107	91.96	A	0.9523
1090	9.176	31.4	A	0.9523
1088	9.191	137.5	A	0.9523
1070	9.346	56.87	A	0.9523
1061	9.422	12.17	A	0.9563
1055	9.475	183.4	A	0.9563
1054	9.488	164.2	A	0.9563
1051	9.515	185.5	A	0.9563
1047	9.548	103.6	A	0.9563
1036	9.65	273.2	A	0.9563
1023	9.774	304.5	A	0.9563
1015	9.85	435.8	A	0.9563
1008	9.92	2.927	A	0.9563
993.2	10.07	10.92	A	0.9563
989	10.11	97.27	A	0.9563
985.2	10.15	104.2	A	0.9563
968.2	10.33	0.051	A	0.9563
967.3	10.34	0.4501	A	0.9563
961.6	10.4	0.0022	A	0.9563
955.8	10.46	0.4416	A	0.9563
945	10.58	1.579	A	0.9563
937.6	10.67	0.7945	A	0.9563
933.4	10.71	1.135	A	0.9563
930.2	10.75	2.622	A	0.9563
924.1	10.82	1.163	A	0.9563
922.4	10.84	62.46	A	0.9563
918.3	10.89	0.4977	A	0.9563
915.4	10.92	1.522	A	0.9563
892.8	11.2	1976	A	0.9563
873.6	11.45	13.85	A	0.9563
873.2	11.45	70.08	A	0.9563
863.2	11.58	6.288	A	0.9563
853.4	11.72	32.78	A	0.9563
851.3	11.75	5.805	A	0.9563
849.7	11.77	14.9	A	0.9563
846.4	11.82	338.8	A	0.9563
845.4	11.83	25.63	A	0.9563
843.6	11.85	0.6598	A	0.9563
841.6	11.88	1.221	A	0.9563
835.2	11.97	5.854	A	0.9563
832.8	12.01	836.6	A	0.9563
829.8	12.05	4.525	A	0.9563
821.6	12.17	356.7	A	0.9563
817.6	12.23	936.2	A	0.9563
811.3	12.33	316.1	A	0.9563
805.1	12.42	329.1	A	0.9563
796	12.56	9.141	A	0.9563
792.6	12.62	0.3665	A	0.9563
783.9	12.76	53.61	A	0.9563
768.7	13.01	44.18	A	0.9563
764.6	13.08	5.793	A	0.9563
756.9	13.21	15.52	A	0.9563
755.4	13.24	1.606	A	0.9563
751.5	13.31	48.72	A	0.9563
748	13.37	74.08	A	0.9563
746.8	13.39	26.94	A	0.9563
742.7	13.46	91.62	A	0.9563
735.1	13.6	7.562	A	0.9563
732.8	13.65	14.65	A	0.9563
730.6	13.69	32.12	A	0.9563
725.6	13.78	22.92	A	0.9563
723.1	13.83	14.92	A	0.9563
722.6	13.84	1.977	A	0.9563
719.1	13.91	143.2	A	0.9563
709.9	14.09	14.16	A	0.9563
700.6	14.27	4.314	A	0.9563
696	14.37	4.749	A	0.9563
694.7	14.4	2.636	A	0.9563
691.2	14.47	9.047	A	0.9563
682.2	14.66	22.94	A	0.9563
676.2	14.79	3.796	A	0.9563
668.4	14.96	23.44	A	0.9563
666.9	15	3.586	A	0.9563
655.1	15.26	32.76	A	0.9563
642.8	15.56	0.5052	A	0.9563
637.7	15.68	4.309	A	0.9563
636.8	15.7	13.51	A	0.9563
631.4	15.84	10.48	A	0.9563
625.5	15.99	2.814	A	0.9563
622.2	16.07	16.22	A	0.9563
620.7	16.11	6.099	A	0.9563
619.1	16.15	258.6	A	0.9563
611.2	16.36	29.94	A	0.9563
593.3	16.86	87.75	A	0.9563
581.6	17.19	0.5638	A	0.9563
575.8	17.37	0.3618	A	0.9563
562.8	17.77	88.37	A	0.9563
555.8	17.99	0.2376	A	0.9563
553.8	18.06	3.089	A	0.9563
551.6	18.13	11.28	A	0.9563
548.3	18.24	4.284	A	0.9563
535.3	18.68	0.4046	A	0.9563
529.7	18.88	6.771	A	0.9563
528.7	18.91	7.016	A	0.9563
520.4	19.21	4.541	A	0.9563
519.2	19.26	26.37	A	0.9563
503.2	19.87	14.45	A	0.9563
480.5	20.81	8.33	A	0.9563
476	21.01	6.964	A	0.9563
470.5	21.25	30.66	A	0.9563
465.7	21.47	1.811	A	0.9563
461.5	21.67	1.758	A	0.9563
445.9	22.43	53.52	A	0.9563
439	22.78	1.569	A	0.9563
433.9	23.05	6.41	A	0.9563
433.1	23.09	13.32	A	0.9563
428	23.37	3.338	A	0.9563
425.8	23.48	2.424	A	0.9563
408.5	24.48	0.6893	A	0.9563
404.2	24.74	13.7	A	0.9563
400.7	24.95	21.51	A	0.9563
398.6	25.09	1.653	A	0.9563
388.7	25.73	1.208	A	0.9563
367.8	27.19	1.478	A	0.9563
345.5	28.95	13.78	A	0.9563
341.4	29.3	19.02	A	0.9563
329.9	30.31	78.36	A	0.9563
317.2	31.53	0.6682	A	0.9563
304	32.9	94.04	A	0.9563
296	33.79	91.49	A	0.9563
295.3	33.86	32.33	A	0.9563
283.1	35.32	189.5	A	0.9563
275.7	36.27	0.4699	A	0.9563
268.9	37.18	0.0924	A	0.9563
265.5	37.66	11.29	A	0.9563
235.9	42.38	18.04	A	0.9563
230.3	43.43	3.474	A	0.9563
205.8	48.59	8.483	A	0.9563
198.5	50.39	17.14	A	0.9563
176.1	56.8	0.718	A	0.9563
173.4	57.68	1.847	A	0.9563
152.6	65.54	0.0363	A	0.9563
146	68.52	1.45	A	0.9563
142.5	70.18	4.2	A	0.9563
135.2	73.94	0.6267	A	0.9563
115.8	86.33	0.4181	A	0.9563
110.3	90.62	0.4068	A	0.9563
106.1	94.28	0.2941	A	0.9563
98.79	101.2	0.767	A	0.9563
92.11	108.6	0.142	A	0.9563
76.26	131.1	0.051	A	0.9563
71.9	139.1	0.0469	A	0.9563
62.59	159.8	0.3349	A	0.9563
55.11	181.4	0.0717	A	0.9563
41.7	239.8	0.1695	A	0.9563
33.94	294.7	0.0856	A	0.9563
33.07	302.3	0.3381	A	0.9563
15.59	641.5	0.0761	A	0.9563
10.43	958.5	0.0009	A	0.9563
5.502	1818	0.0085	A	0.9563
4.207	2377	0.0006	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