NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3107	3.218	60.55	A₁	0.9595
3106	3.22	235.5	A₁	0.9595
3105	3.221	118.2	B₂	0.9595
3103	3.223	55.17	B₂	0.9595
3102	3.224	1.332	A₁	0.9595
3100	3.226	93.59	B₂	0.9595
3098	3.228	16.43	A₁	0.9595
3096	3.23	1.751	A₁	0.9595
3093	3.233	2.412	B₂	0.9595
3086	3.241	7.839	B₂	0.9595
3085	3.242	2.446	A₁	0.9595
3081	3.246	0.4918	A₁	0.9595
3081	3.246	9.169	B₂	0.9595
3074	3.253	0.3845	B₂	0.9595
3073	3.255	0.0698	A₁	0.9595
3068	3.259	0.0161	A₁	0.9595
3065	3.263	0.9756	B₂	0.9595
3063	3.265	9.188	B₂	0.9595
3059	3.269	25.53	A₁	0.9595
3058	3.27	183	B₂	0.9595
3041	3.289	10.61	B₂	0.9595
3041	3.289	74.59	A₁	0.9595
3040	3.29	30.11	A₁	0.9595
3040	3.29	96.99	B₂	0.9595
1586	6.305	0.4781	A₁	0.9523
1584	6.313	56.96	B₂	0.9523
1580	6.329	133.9	B₂	0.9523
1579	6.333	5.513	A₁	0.9523
1575	6.35	0.5129	A₁	0.9523
1563	6.398	1232	B₂	0.9523
1562	6.401	2.926	A₁	0.9523
1552	6.443	1451	B₂	0.9523
1546	6.466	45.25	A₁	0.9523
1546	6.47	364	B₂	0.9523
1541	6.49	153	A₁	0.9523
1528	6.544	52.41	B₂	0.9523
1521	6.574	5.292	B₂	0.9523
1519	6.585	12.3	A₁	0.9523
1517	6.593	35.94	B₂	0.9523
1515	6.599	0.1355	A₁	0.9523
1507	6.634	0.0225	B₂	0.9523
1501	6.663	4.504	A₁	0.9523
1482	6.746	1.05	A₁	0.9523
1474	6.785	6.401	B₂	0.9523
1469	6.808	499.5	B₂	0.9523
1466	6.823	25.93	A₁	0.9523
1461	6.846	1.826	B₂	0.9523
1451	6.893	8.126	A₁	0.9523
1450	6.897	105.6	B₂	0.9523
1447	6.909	10.6	A₁	0.9523
1434	6.972	34.64	B₂	0.9523
1429	7	4.415	A₁	0.9523
1413	7.078	17.86	B₂	0.9523
1405	7.119	1.289	A₁	0.9523
1401	7.138	8.55	B₂	0.9523
1388	7.204	0.3545	A₁	0.9523
1377	7.263	0.3509	A₁	0.9523
1368	7.312	1.272	B₂	0.9523
1362	7.343	0.5214	B₂	0.9523
1350	7.406	26.39	A₁	0.9523
1349	7.415	115.4	B₂	0.9523
1343	7.444	14.87	A₁	0.9523
1336	7.487	28.59	B₂	0.9523
1331	7.511	11.07	A₁	0.9523
1330	7.52	47.09	B₂	0.9523
1323	7.561	239	A₁	0.9523
1315	7.606	10.87	A₁	0.9523
1314	7.609	261.5	B₂	0.9523
1309	7.637	22.82	B₂	0.9523
1306	7.658	0.1701	A₁	0.9523
1297	7.711	87.15	A₁	0.9523
1293	7.736	24.56	B₂	0.9523
1290	7.752	5.148	B₂	0.9523
1289	7.759	15.48	A₁	0.9523
1280	7.813	1.186	A₁	0.9523
1262	7.922	651.4	B₂	0.9523
1256	7.959	522.5	B₂	0.9523
1256	7.961	36.99	A₁	0.9523
1253	7.98	8.921	A₁	0.9523
1248	8.01	14.98	A₁	0.9523
1246	8.024	141.6	B₂	0.9523
1242	8.051	65.15	A₁	0.9523
1238	8.074	3.044	A₁	0.9523
1234	8.104	321.6	B₂	0.9523
1223	8.175	1593	B₂	0.9523
1222	8.182	7.184	A₁	0.9523
1217	8.216	10.56	A₁	0.9523
1214	8.24	0.1184	B₂	0.9523
1199	8.338	7.003	B₂	0.9523
1184	8.444	0.0322	A₁	0.9523
1175	8.511	13.44	B₂	0.9523
1173	8.527	0.0069	A₁	0.9523
1163	8.597	13.53	B₂	0.9523
1156	8.654	0.3234	A₁	0.9523
1140	8.772	49.69	B₂	0.9523
1131	8.845	2.151	A₁	0.9523
1113	8.982	0.0248	A₁	0.9523
1103	9.066	70.07	B₂	0.9523
1100	9.094	8.632	B₂	0.9523
1097	9.112	10.02	A₁	0.9523
1079	9.272	0.6555	B₂	0.9523
1058	9.451	4.496	A₁	0.9523
1058	9.454	5.206	B₂	0.9563
1054	9.487	0.1058	A₁	0.9563
1050	9.526	4.442	A₁	0.9563
1042	9.593	134.5	B₂	0.9563
1023	9.779	0.6545	B₂	0.9563
1017	9.83	0.0014	A₁	0.9563
1005	9.951	3.067	B₂	0.9563
986.4	10.14	3.089	A₁	0.9563
985	10.15	37.64	B₂	0.9563
960.7	10.41	0	A₂	0.9563
960.6	10.41	0.0003	B₁	0.9563
946.2	10.57	0.8694	B₁	0.9563
945.2	10.58	0	A₂	0.9563
941.9	10.62	0.0018	A₁	0.9563
935.1	10.69	0	A₂	0.9563
928.1	10.78	0.6135	B₁	0.9563
926.5	10.79	0.0581	B₁	0.9563
919.7	10.87	0	A₂	0.9563
913.1	10.95	1.375	B₁	0.9563
910.9	10.98	0	A₂	0.9563
903.3	11.07	0	A₂	0.9563
891.8	11.21	5.75	B₂	0.9563
883.8	11.31	10.62	A₁	0.9563
866.6	11.54	47.49	B₂	0.9563
845.9	11.82	0	A₂	0.9563
845.4	11.83	1.199	B₁	0.9563
840	11.9	0.1208	B₁	0.9563
839.7	11.91	0	A₂	0.9563
820.9	12.18	31.25	B₂	0.9563
816.9	12.24	3.066	A₁	0.9563
810.4	12.34	0	A₂	0.9563
809.5	12.35	0.2306	B₁	0.9563
802.1	12.47	0	A₂	0.9563
794	12.59	2.594	B₁	0.9563
794	12.6	0.1134	A₁	0.9563
793.1	12.61	0	A₂	0.9563
788.7	12.68	5.033	B₁	0.9563
778.4	12.85	130.9	B₁	0.9563
771.6	12.96	0	A₂	0.9563
767.6	13.03	7.199	B₂	0.9563
764.6	13.08	0.5418	A₁	0.9563
761.8	13.13	19.24	B₁	0.9563
756.2	13.22	0	A₂	0.9563
744.6	13.43	28.52	B₁	0.9563
742.1	13.47	0	A₂	0.9563
741.3	13.49	0.2971	B₂	0.9563
740.9	13.5	0	A₂	0.9563
740.5	13.51	144.5	B₁	0.9563
725.5	13.78	2.099	B₁	0.9563
717.9	13.93	0	A₂	0.9563
707.8	14.13	0	A₂	0.9563
704.5	14.19	0.1688	A₁	0.9563
697.9	14.33	2.472	B₁	0.9563
695.4	14.38	4.415	B₂	0.9563
681	14.68	6.301	B₂	0.9563
672.4	14.87	0.0409	A₁	0.9563
662	15.11	1.124	A₁	0.9563
650.2	15.38	20.85	B₂	0.9563
646.4	15.47	0.0006	B₁	0.9563
645.1	15.5	0	A₂	0.9563
633	15.8	0.4192	B₂	0.9563
630.7	15.86	1.764	A₁	0.9563
621	16.1	0.2714	B₁	0.9563
619.9	16.13	9.137	B₂	0.9563
618.9	16.16	0.1419	A₁	0.9563
617.3	16.2	0	A₂	0.9563
604.1	16.55	0	A₂	0.9563
600.3	16.66	9.003	B₂	0.9563
591.2	16.91	0.7468	B₁	0.9563
581.4	17.2	0	A₂	0.9563
572.3	17.47	0.7993	B₁	0.9563
562.9	17.76	0.0497	A₁	0.9563
552.6	18.1	0	A₂	0.9563
549	18.22	3.353	B₂	0.9563
541.8	18.46	1.847	B₁	0.9563
539.2	18.55	0.011	B₂	0.9563
528.9	18.91	0.135	B₁	0.9563
518.4	19.29	0.0027	A₁	0.9563
507.6	19.7	0	A₂	0.9563
497.1	20.12	0.0356	A₁	0.9563
491.4	20.35	0	A₂	0.9563
477.4	20.95	20.2	B₂	0.9563
477	20.96	0.0012	B₁	0.9563
472.2	21.18	0	A₂	0.9563
467.1	21.41	4.787	B₁	0.9563
451.5	22.15	12.3	B₂	0.9563
450.5	22.2	0.0087	A₁	0.9563
441.6	22.64	0	A₂	0.9563
436.2	22.92	4.988	B₁	0.9563
435	22.99	0.0203	A₁	0.9563
413.8	24.17	0.0109	A₁	0.9563
412.9	24.22	85.42	B₂	0.9563
393.2	25.43	5.314	B₂	0.9563
377.8	26.47	0.6794	A₁	0.9563
370.3	27	0	A₂	0.9563
337.3	29.64	0.3394	B₁	0.9563
336.9	29.68	0	A₂	0.9563
334.3	29.91	1.361	B₂	0.9563
321.9	31.07	2.53	A₁	0.9563
307.7	32.5	0.1715	B₁	0.9563
301.1	33.21	0	A₂	0.9563
299.9	33.34	3.595	B₂	0.9563
292.7	34.16	0	B₁	0.9563
290.5	34.43	0.2649	B₂	0.9563
288.9	34.62	0	A₂	0.9563
273.7	36.54	0.0001	B₁	0.9563
254	39.37	0	A₂	0.9563
245	40.81	0.9136	A₁	0.9563
219.1	45.63	0.0112	B₁	0.9563
176.8	56.57	0	A₂	0.9563
169.2	59.11	0.0308	B₂	0.9563
165.1	60.58	0.0076	A₁	0.9563
136	73.54	0.0727	B₁	0.9563
124.7	80.18	0	A₂	0.9563
122.5	81.66	2.341	B₁	0.9563
116.3	85.99	0.7159	B₁	0.9563
111.1	90.04	0	A₂	0.9563
85.32	117.2	0.5264	A₁	0.9563
73.92	135.3	0	A₂	0.9563
73	137	0.0288	B₁	0.9563
46.38	215.6	0.0017	B₁	0.9563
43.27	231.1	0	A₂	0.9563
29.72	336.5	0	A₂	0.9563
24.33	410.9	0.0004	B₁	0.9563
13.47	742.4	0.0169	B₁	0.9563
12.54	797.6	0	A₂	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