NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3132	3.193	6.08	A'	0.9597
3125	3.2	5.81	A'	0.9597
3123	3.202	3.89	A'	0.9597
3110	3.215	0.482	A'	0.9597
3107	3.219	0.471	A'	0.9597
3106	3.219	0.809	A'	0.9597
3105	3.221	0.152	A'	0.9597
3099	3.227	0.607	A'	0.9597
3096	3.229	0.908	A'	0.9597
3096	3.23	0.5	A'	0.9597
3096	3.23	0.422	A'	0.9597
3093	3.233	0.795	A'	0.9597
3089	3.237	0.253	A'	0.9597
3085	3.242	1.98	A'	0.9597
3084	3.243	0.83	A'	0.9597
3083	3.244	1.71	A'	0.9597
3080	3.247	0.507	A'	0.9597
3079	3.248	0.563	A'	0.9597
3078	3.248	0.667	A'	0.9597
3074	3.253	0.416	A'	0.9597
1603	6.24	132	A'	0.9691
1582	6.32	276	A'	0.9691
1567	6.381	134	A'	0.9691
1561	6.406	46.9	A'	0.9691
1558	6.42	175	A'	0.9691
1549	6.457	61.3	A'	0.9691
1542	6.487	30.9	A'	0.9691
1538	6.503	309	A'	0.9691
1534	6.52	119	A'	0.9691
1525	6.557	25.5	A'	0.9691
1504	6.647	107	A'	0.9691
1495	6.691	25.2	A'	0.9691
1492	6.704	33.5	A'	0.9691
1484	6.738	104	A'	0.9691
1474	6.783	232	A'	0.9691
1461	6.845	43.1	A'	0.9691
1450	6.896	48.1	A'	0.9691
1440	6.944	13	A'	0.9691
1432	6.985	17.8	A'	0.9691
1429	6.997	28.3	A'	0.9691
1425	7.016	7.51	A'	0.9691
1386	7.213	23.9	A'	0.9691
1376	7.267	55	A'	0.9691
1369	7.306	150	A'	0.9691
1367	7.315	145	A'	0.9691
1349	7.412	725	A'	0.9691
1347	7.424	94.8	A'	0.9691
1337	7.478	54.4	A'	0.9691
1318	7.587	90.4	A'	0.9691
1314	7.611	535	A'	0.9691
1309	7.642	244	A'	0.9691
1295	7.723	135	A'	0.9691
1288	7.762	226	A'	0.9691
1280	7.814	7.9	A'	0.9691
1273	7.856	195	A'	0.9691
1250	8	200	A'	0.9691
1242	8.05	8.99	A'	0.9691
1230	8.133	33.3	A'	0.9691
1218	8.21	105	A'	0.9691
1212	8.25	14.2	A'	0.9691
1206	8.291	67.6	A'	0.9691
1197	8.356	3.13	A'	0.9691
1187	8.422	36	A'	0.9691
1183	8.45	17.2	A'	0.9691
1175	8.509	84	A'	0.9691
1167	8.57	6.03	A'	0.9691
1165	8.582	63.6	A'	0.9691
1130	8.851	33.6	A'	0.9691
1121	8.919	0.642	A'	0.9691
1113	8.987	1.04	A'	0.9691
1098	9.105	38.5	A'	0.9691
1058	9.449	13.1	A'	0.9794
1040	9.618	13.3	A'	0.9794
1038	9.634	15.9	A'	0.9794
1029	9.718	13.5	A'	0.9794
1005	9.948	0.0246	A"	0.9794
1004	9.958	0.126	A"	0.9794
999.2	10.01	22.9	A'	0.9794
996.9	10.03	0.212	A"	0.9794
982.4	10.18	0.167	A"	0.9794
969.9	10.31	4.39	A"	0.9794
968.5	10.33	2.12	A"	0.9794
951.1	10.51	32.8	A'	0.9794
950.4	10.52	1.27	A"	0.9794
922.8	10.84	10.7	A"	0.9794
917.3	10.9	9.18	A'	0.9794
910.9	10.98	7.53	A"	0.9794
903.3	11.07	34.1	A"	0.9794
894.5	11.18	2.03	A'	0.9794
889.4	11.24	5.04	A"	0.9794
881.3	11.35	27.2	A"	0.9794
880.3	11.36	9.95	A'	0.9794
862.2	11.6	0.724	A"	0.9794
858.7	11.65	2.17	A"	0.9794
855.3	11.69	0.379	A"	0.9794
844.1	11.85	3.27	A"	0.9794
837.6	11.94	0.131	A'	0.9794
818.3	12.22	1.18	A"	0.9794
795.3	12.57	18.8	A'	0.9794
792	12.63	1.64	A'	0.9794
767.9	13.02	37	A"	0.9794
758.3	13.19	15.7	A"	0.9794
756.9	13.21	30.8	A"	0.9794
755.1	13.24	35.7	A"	0.9794
748.9	13.35	0.0665	A"	0.9794
735.9	13.59	14	A'	0.9794
732.2	13.66	0.711	A"	0.9794
723.6	13.82	0.26	A"	0.9794
707.4	14.14	15.5	A'	0.9794
704.6	14.19	4.95	A"	0.9794
696.1	14.37	39.5	A'	0.9794
672	14.88	2.39	A"	0.9794
660.1	15.15	3.08	A'	0.9794
634.4	15.76	6.31	A"	0.9794
629.9	15.88	17.5	A'	0.9794
615.7	16.24	1.04	A'	0.9794
611.3	16.36	7.35	A'	0.9794
601.9	16.62	6.98	A'	0.9794
578.2	17.3	6.5	A'	0.9794
558.3	17.91	3.99	A'	0.9794
535.8	18.66	0.41	A"	0.9794
518.6	19.28	8.18	A'	0.9794
511.2	19.56	0.712	A"	0.9794
509.4	19.63	0.526	A"	0.9794
504.9	19.81	0.577	A"	0.9794
500.1	20	7.53	A'	0.9794
494.1	20.24	2.57	A'	0.9794
457.7	21.85	0.972	A"	0.9794
436.4	22.91	15.5	A"	0.9794
429.3	23.29	1.36	A"	0.9794
415.2	24.08	6.1	A"	0.9794
409.5	24.42	5.3	A'	0.9794
406.5	24.6	3.99	A"	0.9794
405.4	24.67	10.3	A'	0.9794
392.5	25.48	0.0853	A"	0.9794
373.1	26.8	2.79	A'	0.9794
345.5	28.95	0.12	A"	0.9794
308.5	32.42	6.36	A'	0.9794
293.4	34.09	0.634	A"	0.9794
292.4	34.2	8.7	A'	0.9794
264.8	37.77	0.767	A"	0.9794
248.8	40.19	0.0083	A"	0.9794
229.4	43.59	0.0184	A'	0.9794
222.8	44.89	0.0027	A"	0.9794
184.6	54.18	0.0025	A"	0.9794
181.5	55.09	3.26	A'	0.9794
154.9	64.54	0.869	A"	0.9794
143.3	69.8	0.272	A'	0.9794
125.5	79.65	0.0687	A"	0.9794
82.7	120.9	0.796	A"	0.9794
74.59	134.1	0.69	A"	0.9794
60.85	164.3	0.0741	A'	0.9794
50.33	198.7	0.169	A"	0.9794
42.18	237.1	2.11	A"	0.9794
18.09	552.9	0.0612	A"	0.9794
8.113	1233	0.0116	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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