NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3098	3.227	89.5	A₁	0.9597
3091	3.235	7.99	B₂	0.9597
3079	3.247	5.63	A₁	0.9597
3068	3.26	2.85	B₂	0.9597
3054	3.275	17.5	A₁	0.9597
3053	3.275	280	B₂	0.9597
3052	3.276	250	A₁	0.9597
3052	3.277	168	B₂	0.9597
3051	3.277	7.7	A₁	0.9597
3039	3.291	0.501	A₁	0.9597
3039	3.291	75.4	B₂	0.9597
3035	3.295	1.51	B₂	0.9597
3035	3.295	54.3	A₁	0.9597
3034	3.296	74.9	B₂	0.9597
3033	3.297	0.0266	A₁	0.9597
3033	3.297	3.09	B₂	0.9597
3032	3.298	45.6	A₁	0.9597
3031	3.299	0.31	B₂	0.9597
3030	3.301	4.29	A₁	0.9597
3029	3.301	2.09	B₂	0.9597
1623	6.161	3.87	A₁	0.9691
1609	6.217	7.09	B₂	0.9691
1602	6.241	13.3	B₂	0.9691
1594	6.273	0.899	A₁	0.9691
1590	6.288	7.63	A₁	0.9691
1589	6.295	180	A₁	0.9691
1587	6.302	61.5	B₂	0.9691
1577	6.34	24.4	A₁	0.9691
1575	6.349	16.1	B₂	0.9691
1567	6.38	9.98	B₂	0.9691
1562	6.4	118	A₁	0.9691
1562	6.402	1.93	B₂	0.9691
1552	6.443	11.1	B₂	0.9691
1546	6.469	17.1	A₁	0.9691
1545	6.474	34.4	B₂	0.9691
1529	6.539	20.4	A₁	0.9691
1524	6.563	9.76	B₂	0.9691
1510	6.624	9.14	A₁	0.9691
1499	6.672	0.71	B₂	0.9691
1499	6.672	0.458	A₁	0.9691
1479	6.763	22.9	B₂	0.9691
1478	6.765	0.128	A₁	0.9691
1472	6.792	0.107	B₂	0.9691
1467	6.818	1.01	A₁	0.9691
1459	6.856	25.1	A₁	0.9691
1454	6.876	22.3	B₂	0.9691
1451	6.893	0.003	B₂	0.9691
1442	6.935	5.04	B₂	0.9691
1434	6.971	0.439	A₁	0.9691
1429	6.996	13.4	B₂	0.9691
1429	6.999	1.52	A₁	0.9691
1412	7.084	1.18	A₁	0.9691
1410	7.091	1.57	B₂	0.9691
1407	7.108	8.01	B₂	0.9691
1401	7.138	20.5	B₂	0.9691
1398	7.154	36.3	A₁	0.9691
1393	7.178	4.54	A₁	0.9691
1389	7.197	17.2	A₁	0.9691
1385	7.22	0.724	B₂	0.9691
1378	7.255	6.88	B₂	0.9691
1378	7.257	20.9	A₁	0.9691
1372	7.291	2.31	B₂	0.9691
1369	7.305	5.45	A₁	0.9691
1361	7.346	0.408	A₁	0.9691
1359	7.361	1.04	B₂	0.9691
1356	7.374	0.0952	A₁	0.9691
1345	7.434	4.73	A₁	0.9691
1345	7.436	7	B₂	0.9691
1339	7.471	25.6	A₁	0.9691
1330	7.519	7.19	A₁	0.9691
1328	7.527	12	B₂	0.9691
1323	7.557	13.4	B₂	0.9691
1315	7.604	166	A₁	0.9691
1310	7.632	0.604	B₂	0.9691
1308	7.648	19.7	A₁	0.9691
1296	7.715	117	A₁	0.9691
1284	7.787	0.0136	A₁	0.9691
1284	7.787	18.7	B₂	0.9691
1280	7.815	5.42	B₂	0.9691
1274	7.851	22.7	B₂	0.9691
1261	7.928	100	A₁	0.9691
1260	7.937	3.95	B₂	0.9691
1258	7.95	22.5	A₁	0.9691
1244	8.036	176	A₁	0.9691
1215	8.228	3.21	A₁	0.9691
1215	8.231	1.7	A₁	0.9691
1213	8.245	0.638	B₂	0.9691
1202	8.318	5.06	B₂	0.9691
1193	8.383	21	A₁	0.9691
1187	8.426	3.81	B₂	0.9691
1180	8.472	14.3	A₁	0.9691
1174	8.518	2.98	B₂	0.9691
1158	8.636	1.5	A₁	0.9691
1158	8.639	4.57	B₂	0.9691
1154	8.666	0.582	A₁	0.9691
1150	8.696	2.65	A₁	0.9691
1147	8.722	15.8	B₂	0.9691
1135	8.81	8.01	A₁	0.9691
1134	8.814	0.179	B₂	0.9691
1119	8.94	3.78	A₁	0.9691
1103	9.064	1.55	B₂	0.9691
1093	9.152	0.146	A₁	0.9691
1082	9.238	0.164	B₂	0.9691
1079	9.266	10.1	A₁	0.9691
1065	9.391	5.53	B₂	0.9794
1057	9.463	2.41	A₁	0.9794
1029	9.719	3.89	A₁	0.9794
1013	9.872	3.7	B₂	0.9794
995.1	10.05	1.44	A₁	0.9794
985.8	10.14	1.22	B₂	0.9794
959.4	10.42	0.247	B₂	0.9794
943.4	10.6	4.95	B₂	0.9794
934.8	10.7	0	A₂	0.9794
933.9	10.71	0.0001	B₁	0.9794
929.4	10.76	18.7	A₁	0.9794
927.2	10.78	0	A₂	0.9794
922.5	10.84	0	A₂	0.9794
920.7	10.86	0.724	B₁	0.9794
904.1	11.06	7.35	B₂	0.9794
885.6	11.29	0	A₂	0.9794
868.1	11.52	2.03	A₁	0.9794
863.7	11.58	110	B₁	0.9794
859.2	11.64	3.4	B₂	0.9794
855.6	11.69	0	A₂	0.9794
847.3	11.8	45.6	B₁	0.9794
844.7	11.84	0	A₂	0.9794
840.8	11.89	0.0044	B₂	0.9794
830.7	12.04	0.0533	A₁	0.9794
828.6	12.07	0.0481	B₁	0.9794
823.7	12.14	0	A₂	0.9794
811.1	12.33	1.92	A₁	0.9794
805.4	12.42	9.83	B₁	0.9794
797.4	12.54	0	A₂	0.9794
796	12.56	13.1	B₂	0.9794
791.8	12.63	20.1	B₁	0.9794
786.4	12.72	6.83	B₁	0.9794
782.2	12.78	2.49	A₁	0.9794
782.1	12.79	0	A₂	0.9794
773.7	12.92	32	B₁	0.9794
764	13.09	2.38	B₂	0.9794
762.7	13.11	0	A₂	0.9794
761.1	13.14	0.287	A₁	0.9794
758.1	13.19	2.26	B₁	0.9794
743.9	13.44	0	A₂	0.9794
741.5	13.49	0.294	B₂	0.9794
734.6	13.61	0	A₂	0.9794
730.1	13.7	0.0182	B₁	0.9794
729.7	13.7	0	A₂	0.9794
727.7	13.74	26.9	B₁	0.9794
723.9	13.81	0.015	A₁	0.9794
710.1	14.08	0.0914	B₁	0.9794
704.9	14.19	0	A₂	0.9794
703.4	14.22	0	A₂	0.9794
691	14.47	0.108	B₂	0.9794
681.4	14.68	5.54	B₁	0.9794
670.7	14.91	0.0233	B₂	0.9794
656.5	15.23	0	A₂	0.9794
655.1	15.27	0.398	B₁	0.9794
654.6	15.28	2.19	B₂	0.9794
642.3	15.57	4.18	A₁	0.9794
632.8	15.8	2.5	A₁	0.9794
631.4	15.84	14.8	B₂	0.9794
627.6	15.93	0.239	B₁	0.9794
625.3	15.99	0.0066	A₁	0.9794
620.8	16.11	2	B₂	0.9794
612.8	16.32	0	A₂	0.9794
602.2	16.6	0	A₂	0.9794
597	16.75	0.127	B₁	0.9794
596.6	16.76	0.796	A₁	0.9794
595.1	16.81	0	A₂	0.9794
594.5	16.82	3.71	A₁	0.9794
584.4	17.11	0	A₂	0.9794
583.5	17.14	0.426	B₁	0.9794
579	17.27	4.06	B₁	0.9794
578.6	17.28	0	A₂	0.9794
575.4	17.38	1.53	B₂	0.9794
563.3	17.75	2.38	B₁	0.9794
554.6	18.03	0	A₂	0.9794
551.8	18.12	0.497	B₁	0.9794
544.7	18.36	6.17	A₁	0.9794
544.4	18.37	3.25	B₂	0.9794
541.4	18.47	0.0885	B₂	0.9794
541.2	18.48	0	A₂	0.9794
531.6	18.81	0.0005	B₁	0.9794
526.6	18.99	0.0762	A₁	0.9794
519.1	19.26	2.43	A₁	0.9794
518.8	19.27	0.293	B₂	0.9794
505.8	19.77	0.0253	B₁	0.9794
497.1	20.12	0	A₂	0.9794
493.9	20.25	0.0385	B₂	0.9794
484.9	20.62	0.524	B₂	0.9794
452.8	22.08	0.899	B₂	0.9794
448.8	22.28	0	A₂	0.9794
440.3	22.71	1.81	A₁	0.9794
426.8	23.43	4.67	A₁	0.9794
420.1	23.8	0.623	B₁	0.9794
404.8	24.71	0.372	B₂	0.9794
404.8	24.71	0	A₂	0.9794
396.6	25.22	0	A₂	0.9794
387.1	25.83	0.0104	B₁	0.9794
379.2	26.37	0	A₂	0.9794
375.2	26.65	0.915	B₁	0.9794
373.2	26.79	0.443	B₂	0.9794
369.6	27.06	0	A₂	0.9794
352.9	28.33	0	A₂	0.9794
343.1	29.15	0.0031	B₂	0.9794
335.8	29.78	0	A₂	0.9794
334.7	29.88	0.191	A₁	0.9794
331.6	30.16	0.476	B₁	0.9794
311.4	32.11	3.39	A₁	0.9794
296.7	33.7	0.0339	B₁	0.9794
295.5	33.84	0.152	A₁	0.9794
276.1	36.21	0	A₂	0.9794
265.9	37.6	0	A₂	0.9794
262.4	38.11	0.582	B₁	0.9794
253.7	39.42	0.418	B₁	0.9794
244.7	40.87	0.0382	A₁	0.9794
233.2	42.89	13	B₂	0.9794
233.1	42.89	0.134	B₁	0.9794
224.1	44.62	4.21	B₂	0.9794
212.4	47.09	0.942	A₁	0.9794
195.7	51.09	1.97	B₁	0.9794
193.4	51.71	0	A₂	0.9794
169.9	58.84	0	A₂	0.9794
157.6	63.45	0.0094	B₁	0.9794
125.2	79.9	0	A₂	0.9794
121.5	82.33	0	A₂	0.9794
121	82.67	0.017	B₁	0.9794
85.82	116.5	0.0653	B₁	0.9794
67.91	147.2	0	A₂	0.9794
60.32	165.8	0.416	B₁	0.9794
43.76	228.5	0.0619	B₁	0.9794
34.36	291	0.0303	B₁	0.9794
23.16	431.7	0	A₂	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