NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3107	3.219	38.2	A'	0.9595
3102	3.224	12.4	A'	0.9595
3101	3.224	33.4	A'	0.9595
3100	3.226	25.5	A'	0.9595
3089	3.237	10.2	A'	0.9595
3083	3.243	69.8	A'	0.9595
3079	3.248	54.7	A'	0.9595
3077	3.25	3.5	A'	0.9595
3076	3.251	1.72	A'	0.9595
3075	3.253	10.7	A'	0.9595
3068	3.259	35.3	A'	0.9595
3062	3.266	21.6	A'	0.9595
3055	3.273	9.41	A'	0.9595
3054	3.274	24.3	A'	0.9595
3053	3.275	7.26	A'	0.9595
3053	3.276	5.71	A'	0.9595
3053	3.276	3.23	A'	0.9595
3050	3.279	0.748	A'	0.9595
3049	3.28	6.03	A'	0.9595
3046	3.284	6.39	A'	0.9595
1608	6.218	2.44	A'	0.9523
1600	6.249	0.936	A'	0.9523
1597	6.262	1.16	A'	0.9523
1593	6.279	0.316	A'	0.9523
1590	6.291	3.45	A'	0.9523
1579	6.333	14.8	A'	0.9523
1573	6.358	1.27	A'	0.9523
1567	6.382	6.78	A'	0.9523
1533	6.525	0.436	A'	0.9523
1530	6.534	6.55	A'	0.9523
1518	6.588	1.43	A'	0.9523
1504	6.649	5.2	A'	0.9523
1479	6.763	8.77	A'	0.9523
1471	6.799	4.52	A'	0.9523
1464	6.832	2.71	A'	0.9523
1452	6.886	0.653	A'	0.9523
1440	6.942	0.0778	A'	0.9523
1429	6.998	3.4	A'	0.9523
1422	7.03	2.48	A'	0.9523
1418	7.051	8.45	A'	0.9523
1415	7.065	6.27	A'	0.9523
1384	7.224	0.0788	A'	0.9523
1376	7.27	0.0127	A'	0.9523
1358	7.362	0.335	A'	0.9523
1351	7.4	0.296	A'	0.9523
1345	7.434	10.6	A'	0.9523
1343	7.444	3.19	A'	0.9523
1339	7.467	2.91	A'	0.9523
1325	7.546	0.251	A'	0.9523
1316	7.599	0.652	A'	0.9523
1305	7.664	0.0681	A'	0.9523
1290	7.755	1.25	A'	0.9523
1281	7.804	1.06	A'	0.9523
1270	7.876	0.0651	A'	0.9523
1262	7.922	0.0101	A'	0.9523
1260	7.936	3.33	A'	0.9523
1253	7.978	15.4	A'	0.9523
1229	8.134	0.815	A'	0.9523
1220	8.196	0.519	A'	0.9523
1216	8.225	0.41	A'	0.9523
1212	8.25	22.3	A'	0.9523
1198	8.348	1.25	A'	0.9523
1184	8.444	1.72	A'	0.9523
1174	8.52	0.101	A'	0.9523
1170	8.547	0.109	A'	0.9523
1166	8.574	2.59	A'	0.9523
1161	8.614	0.747	A'	0.9523
1157	8.641	9.27	A'	0.9523
1143	8.746	0.864	A'	0.9523
1128	8.862	1.96	A'	0.9523
1082	9.243	0.484	A'	0.9523
1064	9.401	0.44	A'	0.9523
1034	9.673	2.24	A'	0.9563
1022	9.787	1.91	A'	0.9563
1004	9.957	1.79	A'	0.9563
987.6	10.13	0.0049	A"	0.9563
986.3	10.14	0.0748	A"	0.9563
975.4	10.25	0.184	A'	0.9563
965.7	10.36	0.0417	A"	0.9563
962.9	10.39	0.469	A"	0.9563
959.2	10.43	0.0115	A"	0.9563
955.9	10.46	0.475	A"	0.9563
954.7	10.47	4.35	A"	0.9563
941.5	10.62	2.67	A"	0.9563
923.5	10.83	2.28	A'	0.9563
900.8	11.1	5.6	A"	0.9563
889	11.25	8.05	A'	0.9563
887	11.27	8.49	A"	0.9563
879.7	11.37	105	A"	0.9563
877.1	11.4	4.84	A'	0.9563
874.5	11.43	3.32	A"	0.9563
863.3	11.58	1.17	A"	0.9563
862	11.6	1.43	A'	0.9563
846.7	11.81	0.319	A'	0.9563
843	11.86	0.284	A"	0.9563
821.4	12.17	28.3	A"	0.9563
812.2	12.31	13.8	A"	0.9563
805.8	12.41	2.55	A"	0.9563
802.9	12.45	2.64	A'	0.9563
800	12.5	15.1	A"	0.9563
778.1	12.85	2.22	A'	0.9563
774.8	12.91	0.0076	A"	0.9563
763.4	13.1	0.161	A"	0.9563
754.9	13.25	0.0046	A"	0.9563
748.7	13.36	56.3	A"	0.9563
741.6	13.48	26.8	A"	0.9563
730.6	13.69	2.41	A'	0.9563
725.5	13.78	0.0327	A"	0.9563
717.5	13.94	8	A'	0.9563
708.9	14.11	17.8	A"	0.9563
706.2	14.16	24	A'	0.9563
693	14.43	3.21	A'	0.9563
673.2	14.85	5.74	A'	0.9563
653.7	15.3	0.977	A"	0.9563
630.1	15.87	3.98	A'	0.9563
607.3	16.47	0.866	A"	0.9563
603.3	16.58	2.85	A'	0.9563
589.9	16.95	1.84	A"	0.9563
570.4	17.53	0.301	A'	0.9563
560.7	17.83	0.0873	A"	0.9563
556.3	17.98	1.66	A'	0.9563
545.3	18.34	1.31	A'	0.9563
536.2	18.65	0.0154	A"	0.9563
519.6	19.24	0.0237	A"	0.9563
515.7	19.39	0.852	A'	0.9563
499.5	20.02	0.459	A'	0.9563
490.5	20.39	1.82	A"	0.9563
484.9	20.62	10.5	A'	0.9563
475.6	21.02	0	A"	0.9563
466.4	21.44	10.3	A"	0.9563
451.2	22.16	11.4	A'	0.9563
442.6	22.6	1.25	A'	0.9563
425.8	23.48	8.59	A"	0.9563
409.9	24.4	0.61	A'	0.9563
405.4	24.67	0	A"	0.9563
376	26.59	0.152	A"	0.9563
359.8	27.79	0.175	A'	0.9563
357.6	27.97	0.0614	A"	0.9563
308.3	32.44	2.43	A'	0.9563
293.7	34.05	0.775	A"	0.9563
282.1	35.45	0.0962	A"	0.9563
246.2	40.62	1.15	A"	0.9563
240.8	41.53	0.403	A'	0.9563
221.6	45.14	0.158	A"	0.9563
199.6	50.09	2.97	A"	0.9563
160.8	62.17	0.0033	A'	0.9563
157.9	63.35	0	A"	0.9563
145.3	68.81	0.0028	A'	0.9563
137.7	72.62	0.706	A"	0.9563
102.8	97.26	0.0023	A"	0.9563
95.66	104.5	0.351	A"	0.9563
67.94	147.2	0.0267	A"	0.9563
62.68	159.5	0.131	A'	0.9563
40.86	244.8	0.0004	A"	0.9563
30.16	331.6	0.0133	A"	0.9563
16.33	612.5	0.0638	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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