NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.218	0.188	A₁	0.9595
3107	3.219	254	A₁	0.9595
3107	3.219	227	B₂	0.9595
3101	3.224	50	B₂	0.9595
3101	3.225	27.8	A₁	0.9595
3099	3.226	1.29	B₂	0.9595
3096	3.23	1.41	A₁	0.9595
3094	3.232	60.9	B₂	0.9595
3093	3.233	29.3	A₁	0.9595
3085	3.241	3.09	B₂	0.9595
3085	3.241	6.55	A₁	0.9595
3083	3.244	0.0092	B₂	0.9595
3076	3.251	3.16	A₁	0.9595
3073	3.254	11.5	A₁	0.9595
3072	3.255	0.9	B₂	0.9595
3068	3.26	0.106	B₂	0.9595
3066	3.262	4.11	A₁	0.9595
3065	3.262	0.0001	B₂	0.9595
3059	3.269	31.2	A₁	0.9595
3058	3.27	185	B₂	0.9595
3057	3.271	97.3	A₁	0.9595
3041	3.289	1.14	A₁	0.9595
3040	3.289	34	B₂	0.9595
3040	3.29	34.3	B₂	0.9595
1586	6.307	0.419	B₂	0.9523
1584	6.315	18.3	A₁	0.9523
1581	6.327	2.71	B₂	0.9523
1574	6.352	35.5	A₁	0.9523
1568	6.378	48.8	B₂	0.9523
1565	6.39	150	A₁	0.9523
1563	6.396	150	B₂	0.9523
1552	6.443	1.28	A₁	0.9523
1545	6.474	271	A₁	0.9523
1544	6.476	85.4	B₂	0.9523
1536	6.51	607	B₂	0.9523
1533	6.524	0.605	A₁	0.9523
1525	6.555	538	B₂	0.9523
1523	6.567	6.18	A₁	0.9523
1520	6.581	6.75	A₁	0.9523
1517	6.592	58.1	B₂	0.9523
1508	6.632	42	B₂	0.9523
1506	6.642	5.55	A₁	0.9523
1500	6.667	17	A₁	0.9523
1481	6.75	12	B₂	0.9523
1474	6.785	5.2	B₂	0.9523
1470	6.804	0.386	A₁	0.9523
1465	6.824	11.8	A₁	0.9523
1462	6.838	3.86	B₂	0.9523
1448	6.908	74.3	B₂	0.9523
1446	6.917	94	A₁	0.9523
1437	6.96	0.0055	A₁	0.9523
1433	6.98	115	B₂	0.9523
1429	6.997	1.04	B₂	0.9523
1427	7.007	0.202	A₁	0.9523
1417	7.058	3.64	A₁	0.9523
1402	7.134	2.73	B₂	0.9523
1393	7.179	3.11	A₁	0.9523
1391	7.191	31.8	B₂	0.9523
1389	7.201	4.9	A₁	0.9523
1382	7.238	333	B₂	0.9523
1365	7.328	2.15	B₂	0.9523
1363	7.337	1.84	A₁	0.9523
1346	7.429	0.0074	A₁	0.9523
1346	7.43	36.4	B₂	0.9523
1341	7.456	24.2	B₂	0.9523
1339	7.47	60.6	A₁	0.9523
1336	7.482	0.777	B₂	0.9523
1334	7.498	6.86	A₁	0.9523
1332	7.507	131	B₂	0.9523
1331	7.513	8.37	A₁	0.9523
1323	7.557	95.3	A₁	0.9523
1321	7.569	0.0011	B₂	0.9523
1317	7.596	82.1	A₁	0.9523
1308	7.643	163	B₂	0.9523
1304	7.671	52.7	A₁	0.9523
1300	7.692	76.3	A₁	0.9523
1298	7.706	3.87	A₁	0.9523
1294	7.726	334	B₂	0.9523
1290	7.752	682	B₂	0.9523
1286	7.777	373	A₁	0.9523
1277	7.833	103	B₂	0.9523
1274	7.847	326	A₁	0.9523
1262	7.922	0.76	A₁	0.9523
1255	7.966	345	B₂	0.9523
1252	7.989	25.4	A₁	0.9523
1251	7.993	92.1	B₂	0.9523
1242	8.052	566	B₂	0.9523
1241	8.06	9.94	A₁	0.9523
1235	8.097	241	B₂	0.9523
1231	8.122	103	A₁	0.9523
1227	8.151	194	A₁	0.9523
1217	8.215	3.83	A₁	0.9523
1198	8.347	26.7	B₂	0.9523
1195	8.37	19.2	A₁	0.9523
1195	8.371	57.3	B₂	0.9523
1176	8.506	58.5	B₂	0.9523
1174	8.52	0.0322	A₁	0.9523
1173	8.525	3.31	A₁	0.9523
1157	8.646	8.8	B₂	0.9523
1152	8.68	17.1	B₂	0.9523
1152	8.682	11.5	A₁	0.9523
1126	8.881	5.46	B₂	0.9523
1126	8.884	1.11	A₁	0.9523
1120	8.929	5.65	A₁	0.9523
1088	9.193	0.57	A₁	0.9523
1086	9.204	2.44	B₂	0.9523
1085	9.213	0.556	B₂	0.9523
1065	9.387	0.628	B₂	0.9523
1063	9.405	0.19	A₁	0.9523
1051	9.511	4.44	B₂	0.9563
1051	9.514	3.14	A₁	0.9563
1045	9.566	0.0229	A₁	0.9563
1033	9.682	39.7	B₂	0.9563
1032	9.694	65	A₁	0.9563
1005	9.947	0.687	B₂	0.9563
990.3	10.1	0.404	B₂	0.9563
985.4	10.15	4.42	A₁	0.9563
960.1	10.42	0.015	B₁	0.9563
960.1	10.42	0	A₂	0.9563
959.2	10.43	0	A₂	0.9563
947.6	10.55	206	B₂	0.9563
943	10.6	2.72	A₁	0.9563
933.7	10.71	0.348	B₁	0.9563
930.6	10.75	0.219	A₁	0.9563
930.1	10.75	0	A₂	0.9563
926.6	10.79	0.273	B₁	0.9563
920	10.87	0.168	B₁	0.9563
919.9	10.87	0	A₂	0.9563
909.8	10.99	3.49	B₁	0.9563
909.4	11	0	A₂	0.9563
901.4	11.09	0.0007	B₁	0.9563
895.3	11.17	0	A₂	0.9563
869.7	11.5	12.2	A₁	0.9563
868.8	11.51	4.15	B₂	0.9563
844.5	11.84	0	A₂	0.9563
842.9	11.86	0.246	B₁	0.9563
840.7	11.89	0	A₂	0.9563
837.3	11.94	16.6	A₁	0.9563
836.3	11.96	96.9	B₂	0.9563
833.4	12	46.9	B₂	0.9563
808	12.38	0	A₂	0.9563
800.8	12.49	5.37	B₁	0.9563
799	12.52	0	A₂	0.9563
798.1	12.53	0	A₂	0.9563
792.8	12.61	18.4	B₁	0.9563
791.5	12.63	0	A₂	0.9563
783.8	12.76	83	B₁	0.9563
778	12.85	0.484	B₂	0.9563
769.9	12.99	0.678	B₁	0.9563
769.6	12.99	0	A₂	0.9563
764.9	13.07	1.48	A₁	0.9563
764.8	13.08	19	B₂	0.9563
757	13.21	0.161	A₁	0.9563
754.6	13.25	2.16	B₁	0.9563
753.1	13.28	0	A₂	0.9563
748	13.37	201	B₁	0.9563
742.4	13.47	0	A₂	0.9563
732.3	13.66	0	A₂	0.9563
732.1	13.66	0.788	B₁	0.9563
725	13.79	0.318	B₁	0.9563
721.6	13.86	0	A₂	0.9563
717.6	13.94	22.3	B₁	0.9563
714.1	14	146	B₂	0.9563
713.5	14.01	0	A₂	0.9563
712.4	14.04	0.0473	A₁	0.9563
705.7	14.17	1.79e+3	B₂	0.9563
682.3	14.66	0.0521	B₁	0.9563
679.1	14.73	3.81	B₂	0.9563
677.2	14.77	0	A₂	0.9563
673.5	14.85	1.38	A₁	0.9563
667.5	14.98	215	B₂	0.9563
664.8	15.04	0.0055	A₁	0.9563
653.9	15.29	0	A₂	0.9563
639.5	15.64	1.31	A₁	0.9563
628	15.92	116	B₂	0.9563
618.9	16.16	0.0019	B₁	0.9563
616.2	16.23	7.35	A₁	0.9563
613.4	16.3	1.39	B₂	0.9563
610.8	16.37	0.0063	B₁	0.9563
610.3	16.39	0	A₂	0.9563
607.1	16.47	0	A₂	0.9563
586.1	17.06	0	A₂	0.9563
583.8	17.13	0.0057	B₁	0.9563
581.3	17.2	21.8	B₂	0.9563
576.6	17.34	1.09e+3	B₂	0.9563
573.5	17.44	5.92	A₁	0.9563
572.7	17.46	135	B₂	0.9563
563.4	17.75	0	A₂	0.9563
560.8	17.83	0.0168	B₁	0.9563
559.1	17.88	0.463	A₁	0.9563
548.2	18.24	0.167	A₁	0.9563
543	18.42	261	B₂	0.9563
531.8	18.81	0	A₂	0.9563
528.3	18.93	0.0447	B₁	0.9563
507.6	19.7	0.829	A₁	0.9563
503.5	19.86	159	B₂	0.9563
497.9	20.09	0	A₂	0.9563
494.2	20.24	0.106	B₁	0.9563
481	20.79	0.477	B₁	0.9563
469.9	21.28	0	A₂	0.9563
467.2	21.41	0.0207	A₁	0.9563
463.2	21.59	0	A₂	0.9563
460.1	21.73	0.0185	B₁	0.9563
455.5	21.95	0.53	B₂	0.9563
440.3	22.71	11.9	B₁	0.9563
428.5	23.34	15.2	A₁	0.9563
411.4	24.31	269	B₂	0.9563
396.7	25.21	15	B₂	0.9563
392.5	25.48	0.844	A₁	0.9563
389.2	25.7	84.3	B₂	0.9563
381.5	26.21	0.194	B₁	0.9563
380.5	26.28	0	A₂	0.9563
379.9	26.32	0.0306	A₁	0.9563
359.8	27.79	0	A₂	0.9563
337.7	29.62	0.0001	B₁	0.9563
337	29.68	0	A₂	0.9563
319.5	31.3	2.61	A₁	0.9563
314.3	31.81	24.4	B₂	0.9563
301.1	33.21	0.114	B₁	0.9563
293.4	34.09	0	A₂	0.9563
291.6	34.29	0.0076	B₁	0.9563
291	34.37	0	A₂	0.9563
258.8	38.64	0.641	B₁	0.9563
253.2	39.5	0.485	B₁	0.9563
251.4	39.78	0	A₂	0.9563
232	43.1	0.168	A₁	0.9563
227.2	44.02	0.102	B₂	0.9563
226.8	44.1	0.917	A₁	0.9563
171	58.48	0	A₂	0.9563
170.7	58.6	0.0025	B₁	0.9563
141.3	70.75	1.32	B₁	0.9563
138.9	71.97	24.8	B₂	0.9563
136.2	73.44	3.65	A₁	0.9563
124	80.65	0.0007	B₁	0.9563
121	82.68	0	A₂	0.9563
90.49	110.5	519	B₂	0.9563
77.75	128.6	0	A₂	0.9563
76.4	130.9	0.602	B₁	0.9563
72.72	137.5	0	A₂	0.9563
72.38	138.2	0.0891	B₁	0.9563
37.43	267.1	0	A₂	0.9563
34.94	286.2	0.0001	B₁	0.9563
31.74	315	0	A₂	0.9563
20.14	496.5	0.0372	B₁	0.9563
16.77	596.4	0	B₁	0.9563
14.69	680.7	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:

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