NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3102	3.224	0.329	A₁	0.9595
3101	3.225	0.561	A₁	0.9595
3101	3.225	0.0519	B₂	0.9595
3100	3.226	0.0054	B₂	0.9595
3099	3.227	0.0805	A₁	0.9595
3099	3.227	0.328	B₂	0.9595
3087	3.24	0.405	A₁	0.9595
3086	3.24	2.13	B₂	0.9595
3086	3.241	0.0964	A₁	0.9595
3086	3.241	0.763	A₁	0.9595
3086	3.241	0.0361	B₂	0.9595
3085	3.241	0.553	B₂	0.9595
3084	3.243	0.17	A₁	0.9595
3078	3.248	0.307	A₁	0.9595
3078	3.248	2.74	B₂	0.9595
3076	3.251	0.35	A₁	0.9595
3076	3.251	0.934	B₂	0.9595
3073	3.254	0.236	B₂	0.9595
3073	3.254	0.267	A₁	0.9595
1581	6.326	32.8	A₁	0.9523
1575	6.35	700	B₂	0.9523
1574	6.353	137	A₁	0.9523
1566	6.385	546	A₁	0.9523
1561	6.407	35.6	A₁	0.9523
1559	6.416	199	A₁	0.9523
1557	6.423	131	B₂	0.9523
1556	6.426	159	B₂	0.9523
1548	6.459	445	B₂	0.9523
1540	6.495	131	A₁	0.9523
1533	6.524	0.4	B₂	0.9523
1523	6.565	115	A₁	0.9523
1518	6.589	4.02	B₂	0.9523
1513	6.609	213	B₂	0.9523
1513	6.609	0.147	A₁	0.9523
1498	6.674	0.933	A₁	0.9523
1496	6.685	19.2	B₂	0.9523
1479	6.76	83.6	A₁	0.9523
1479	6.763	399	B₂	0.9523
1475	6.78	214	A₁	0.9523
1473	6.788	71.2	B₂	0.9523
1454	6.876	22.7	A₁	0.9523
1452	6.888	191	B₂	0.9523
1446	6.914	7.92	A₁	0.9523
1445	6.92	20.9	B₂	0.9523
1439	6.95	5.19	A₁	0.9523
1435	6.968	62.4	B₂	0.9523
1431	6.987	213	B₂	0.9523
1426	7.012	5.46	A₁	0.9523
1421	7.038	0.949	A₁	0.9523
1420	7.04	147	B₂	0.9523
1414	7.072	77.4	A₁	0.9523
1410	7.092	169	B₂	0.9523
1405	7.117	35	B₂	0.9523
1392	7.182	0.817	A₁	0.9523
1392	7.182	2.49	B₂	0.9523
1385	7.22	297	A₁	0.9523
1378	7.255	3.38	B₂	0.9523
1378	7.258	8.61	B₂	0.9523
1377	7.261	18.7	A₁	0.9523
1375	7.273	24.5	B₂	0.9523
1371	7.292	0.187	A₁	0.9523
1365	7.324	1.27	B₂	0.9523
1362	7.34	109	A₁	0.9523
1355	7.379	21.8	B₂	0.9523
1354	7.385	25.2	A₁	0.9523
1349	7.413	56.7	A₁	0.9523
1345	7.433	234	B₂	0.9523
1345	7.434	55.2	A₁	0.9523
1336	7.487	796	B₂	0.9523
1334	7.498	28.1	B₂	0.9523
1328	7.532	70.8	A₁	0.9523
1316	7.6	1.61	A₁	0.9523
1308	7.643	0.0098	B₂	0.9523
1304	7.668	0.105	A₁	0.9523
1291	7.744	109	B₂	0.9523
1275	7.845	10.1	A₁	0.9523
1273	7.858	30.7	B₂	0.9523
1266	7.901	57.2	A₁	0.9523
1254	7.972	4.05	A₁	0.9523
1254	7.976	66.2	B₂	0.9523
1246	8.028	83.7	B₂	0.9523
1243	8.047	13.5	A₁	0.9523
1229	8.136	150	B₂	0.9523
1222	8.185	0.0388	A₁	0.9523
1214	8.235	3.42	B₂	0.9523
1209	8.27	34.3	A₁	0.9523
1201	8.329	35.6	B₂	0.9523
1194	8.373	23	A₁	0.9523
1190	8.406	289	A₁	0.9523
1189	8.407	0.0138	B₂	0.9523
1184	8.445	76	B₂	0.9523
1181	8.466	12.8	A₁	0.9523
1159	8.625	5.49	B₂	0.9523
1154	8.669	179	B₂	0.9523
1152	8.679	0.0001	A₁	0.9523
1138	8.79	502	B₂	0.9523
1129	8.858	150	B₂	0.9523
1123	8.904	3.5	A₁	0.9523
1115	8.972	0.552	A₁	0.9523
1095	9.13	4.72	B₂	0.9523
1082	9.241	0.0055	A₁	0.9523
1067	9.373	21.7	B₂	0.9523
1030	9.706	0.0063	A₁	0.9563
1019	9.81	5.58	A₁	0.9563
1012	9.879	0.0147	B₁	0.9563
1006	9.941	0.337	B₁	0.9563
1003	9.966	0	A₂	0.9563
1000	10	0.0084	B₁	0.9563
999.5	10	0	A₂	0.9563
997.6	10.02	0	A₂	0.9563
994.7	10.05	0.817	B₂	0.9563
988.2	10.12	77.2	B₂	0.9563
983	10.17	1.15	A₁	0.9563
973.5	10.27	54.7	A₁	0.9563
960.2	10.41	112	B₁	0.9563
957.9	10.44	0	A₂	0.9563
938.1	10.66	72.4	B₁	0.9563
931.9	10.73	0.0813	B₂	0.9563
931.7	10.73	0	A₂	0.9563
920.7	10.86	3.79	B₁	0.9563
910.1	10.99	9.8	B₁	0.9563
906.6	11.03	0.0066	B₂	0.9563
906.2	11.04	0	A₂	0.9563
892.6	11.2	4.06	A₁	0.9563
857.3	11.66	48.5	B₁	0.9563
849.1	11.78	25.1	A₁	0.9563
845.7	11.82	5.43	B₂	0.9563
837.3	11.94	0	A₂	0.9563
836.5	11.95	0.906	A₁	0.9563
829.4	12.06	7.02	B₁	0.9563
827.9	12.08	14.3	B₂	0.9563
819.5	12.2	0	A₂	0.9563
804.5	12.43	40.4	B₁	0.9563
804.3	12.43	0	A₂	0.9563
801.8	12.47	3.89	B₂	0.9563
796	12.56	3.7	A₁	0.9563
775.3	12.9	1.45	B₁	0.9563
773.8	12.92	12.2	A₁	0.9563
767.6	13.03	0.443	B₁	0.9563
766.6	13.04	0.201	B₂	0.9563
763.4	13.1	0	A₂	0.9563
760.7	13.15	0.244	B₁	0.9563
756.5	13.22	0	A₂	0.9563
745.8	13.41	0	A₂	0.9563
743.8	13.44	5.03	B₁	0.9563
743.7	13.45	5.06	B₂	0.9563
729.1	13.72	4.92	A₁	0.9563
722.8	13.84	1.39	B₁	0.9563
716.7	13.95	3.48	B₂	0.9563
708.9	14.11	0	A₂	0.9563
705.2	14.18	9.98	B₁	0.9563
702.7	14.23	0.639	A₁	0.9563
698.3	14.32	0	A₂	0.9563
693.6	14.42	0.166	B₁	0.9563
681.9	14.66	1.21	B₁	0.9563
674.3	14.83	2.93	A₁	0.9563
658.2	15.19	0	A₂	0.9563
654.1	15.29	0.669	B₂	0.9563
650.1	15.38	0.98	B₂	0.9563
639.1	15.65	1.44	A₁	0.9563
629.2	15.89	0.186	A₁	0.9563
620	16.13	1.75	A₁	0.9563
617.9	16.18	1.62	B₂	0.9563
616.6	16.22	0.0118	B₁	0.9563
610.2	16.39	10.7	B₁	0.9563
605.1	16.53	0	A₂	0.9563
601.3	16.63	0.119	B₁	0.9563
594.1	16.83	0	A₂	0.9563
592.1	16.89	3.35	A₁	0.9563
590.4	16.94	0.207	B₂	0.9563
573.4	17.44	0.0988	B₁	0.9563
568.4	17.59	0	A₂	0.9563
562.8	17.77	1.25	B₂	0.9563
557.5	17.94	19.1	B₁	0.9563
555.2	18.01	0	A₂	0.9563
554	18.05	1.68	B₂	0.9563
547.3	18.27	12.7	B₁	0.9563
546.9	18.29	0	A₂	0.9563
544.4	18.37	0.856	A₁	0.9563
526.6	18.99	0.203	B₂	0.9563
523.9	19.09	23.6	A₁	0.9563
515.6	19.39	0.264	B₂	0.9563
509.3	19.63	0.0641	B₁	0.9563
486.7	20.55	1.44	B₂	0.9563
481.5	20.77	7.55	A₁	0.9563
480.4	20.82	0	A₂	0.9563
476.3	21	21.4	A₁	0.9563
464.9	21.51	0.766	B₂	0.9563
443.1	22.57	0.0672	B₁	0.9563
440.7	22.69	1.13	A₁	0.9563
440.1	22.72	0	A₂	0.9563
412.4	24.25	0.0234	B₂	0.9563
411.3	24.31	0.0052	B₁	0.9563
398.1	25.12	0.101	A₁	0.9563
393.8	25.39	0	A₂	0.9563
391.2	25.56	2.55	B₁	0.9563
384.4	26.02	0	A₂	0.9563
371.9	26.89	0.798	B₁	0.9563
370.1	27.02	10.4	A₁	0.9563
356.4	28.06	0	A₂	0.9563
354.5	28.21	0.0001	B₁	0.9563
338.5	29.54	3.03	B₂	0.9563
321.6	31.09	0.158	B₂	0.9563
320.2	31.23	0	A₂	0.9563
317.8	31.47	0.124	B₁	0.9563
304.9	32.8	0.0931	A₁	0.9563
290.6	34.41	0	A₂	0.9563
287.1	34.83	0.758	B₁	0.9563
272.3	36.73	7.27	A₁	0.9563
256.2	39.03	2.05	B₁	0.9563
247.2	40.45	0	A₂	0.9563
238.1	42	6.96	B₂	0.9563
232.5	43.02	4.9	A₁	0.9563
226.5	44.14	0	A₂	0.9563
221.9	45.06	9.07	B₁	0.9563
215.8	46.35	0.0072	B₂	0.9563
210.2	47.57	0.374	B₁	0.9563
185.4	53.94	0	A₂	0.9563
169.1	59.14	1.43	B₁	0.9563
141.8	70.51	0.286	B₁	0.9563
129.1	77.47	0	A₂	0.9563
116.6	85.79	0	A₂	0.9563
112.6	88.79	0.0789	B₁	0.9563
84.62	118.2	0.865	B₁	0.9563
71.2	140.5	0	A₂	0.9563
49.73	201.1	10.2	B₁	0.9563
39.79	251.3	0	A₂	0.9563
33.81	295.8	1.23	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq geom=check guess=check

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