NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3156	3.169	4.76	A	0.9597
3130	3.195	41.2	A	0.9597
3126	3.199	76.2	A	0.9597
3124	3.201	41.9	A	0.9597
3123	3.202	4.09	A	0.9597
3120	3.205	48	A	0.9597
3119	3.206	30.8	A	0.9597
3119	3.206	2.35	A	0.9597
3108	3.217	3.4	A	0.9597
3108	3.218	0.478	A	0.9597
3104	3.222	4.94	A	0.9597
3103	3.223	4.91	A	0.9597
3101	3.225	7.22	A	0.9597
3099	3.227	2.54	A	0.9597
3099	3.227	9.57	A	0.9597
3097	3.229	4.35	A	0.9597
3096	3.23	5.2	A	0.9597
3086	3.241	23.2	A	0.9597
3084	3.242	26.9	A	0.9597
3083	3.244	10.6	A	0.9597
3080	3.246	16	A	0.9597
3077	3.249	8.4	A	0.9597
3074	3.254	0.291	A	0.9597
3072	3.255	0.758	A	0.9597
1613	6.199	13.1	A	0.9691
1611	6.206	28.3	A	0.9691
1605	6.231	100	A	0.9691
1594	6.275	61.3	A	0.9691
1592	6.283	224	A	0.9691
1590	6.29	17.7	A	0.9691
1586	6.304	206	A	0.9691
1581	6.325	62.7	A	0.9691
1579	6.333	78.5	A	0.9691
1572	6.361	106	A	0.9691
1569	6.374	1.32e+3	A	0.9691
1563	6.397	12.6	A	0.9691
1548	6.461	44.2	A	0.9691
1544	6.475	3.18	A	0.9691
1536	6.511	62.6	A	0.9691
1529	6.539	894	A	0.9691
1524	6.562	1.11e+3	A	0.9691
1512	6.615	334	A	0.9691
1503	6.654	66.1	A	0.9691
1493	6.696	84	A	0.9691
1492	6.7	36.1	A	0.9691
1483	6.742	3.7	A	0.9691
1478	6.765	25.6	A	0.9691
1473	6.788	112	A	0.9691
1470	6.804	7.74	A	0.9691
1454	6.876	7.08	A	0.9691
1452	6.885	6.86	A	0.9691
1450	6.896	35.9	A	0.9691
1433	6.979	7.18	A	0.9691
1419	7.045	11.2	A	0.9691
1415	7.066	59.7	A	0.9691
1408	7.103	8.94	A	0.9691
1399	7.148	7.3	A	0.9691
1391	7.187	14.1	A	0.9691
1376	7.269	13.7	A	0.9691
1370	7.3	19.8	A	0.9691
1369	7.306	7.47	A	0.9691
1361	7.346	23.1	A	0.9691
1358	7.364	70.6	A	0.9691
1355	7.379	3.41	A	0.9691
1347	7.423	27.3	A	0.9691
1340	7.461	60.8	A	0.9691
1338	7.471	121	A	0.9691
1335	7.489	111	A	0.9691
1332	7.507	99.1	A	0.9691
1331	7.511	151	A	0.9691
1324	7.553	16.6	A	0.9691
1317	7.595	168	A	0.9691
1309	7.641	28.3	A	0.9691
1304	7.669	45	A	0.9691
1299	7.699	102	A	0.9691
1277	7.83	35.8	A	0.9691
1276	7.836	68.1	A	0.9691
1263	7.92	156	A	0.9691
1262	7.923	2.43	A	0.9691
1255	7.969	525	A	0.9691
1252	7.985	15.2	A	0.9691
1250	8.001	64.2	A	0.9691
1247	8.02	3.42	A	0.9691
1239	8.071	116	A	0.9691
1234	8.105	394	A	0.9691
1229	8.134	906	A	0.9691
1216	8.227	1.94e+3	A	0.9691
1210	8.264	9.69	A	0.9691
1194	8.377	20.6	A	0.9691
1180	8.478	3.31	A	0.9691
1175	8.51	36.3	A	0.9691
1174	8.517	39	A	0.9691
1168	8.56	48.7	A	0.9691
1155	8.656	29.3	A	0.9691
1144	8.741	31.4	A	0.9691
1136	8.806	24.5	A	0.9691
1120	8.926	223	A	0.9691
1112	8.992	3.27	A	0.9691
1110	9.006	52.6	A	0.9691
1104	9.054	121	A	0.9691
1090	9.176	59.5	A	0.9691
1086	9.206	60.8	A	0.9794
1077	9.286	10	A	0.9794
1070	9.348	32.6	A	0.9794
1065	9.387	4.96	A	0.9794
1059	9.446	140	A	0.9794
1045	9.566	65.3	A	0.9794
1032	9.692	4.05	A	0.9794
1001	9.992	5.2	A	0.9794
999.8	10	5.26	A	0.9794
989.5	10.11	1.46	A	0.9794
977.6	10.23	0.0295	A	0.9794
976.1	10.24	0.0204	A	0.9794
963	10.38	0.0175	A	0.9794
960.4	10.41	0.0082	A	0.9794
955.9	10.46	0.163	A	0.9794
938.9	10.65	69.4	A	0.9794
938.2	10.66	0.415	A	0.9794
937.1	10.67	0.077	A	0.9794
929.4	10.76	0.0222	A	0.9794
918.7	10.88	0.064	A	0.9794
916.3	10.91	0.332	A	0.9794
901.5	11.09	18.6	A	0.9794
888.6	11.25	0.0768	A	0.9794
886.4	11.28	0.123	A	0.9794
882.1	11.34	0.0184	A	0.9794
877.7	11.39	15.3	A	0.9794
860.4	11.62	10.1	A	0.9794
853	11.72	0.13	A	0.9794
852.6	11.73	0.0336	A	0.9794
849.4	11.77	53.6	A	0.9794
821.8	12.17	25.5	A	0.9794
814	12.29	23	A	0.9794
810.5	12.34	10.9	A	0.9794
805.1	12.42	0.858	A	0.9794
799.7	12.51	25.5	A	0.9794
797.3	12.54	6.88	A	0.9794
795.2	12.57	0.0847	A	0.9794
789	12.67	61.4	A	0.9794
787.7	12.69	10.2	A	0.9794
772.9	12.94	30.4	A	0.9794
769.5	13	1.44	A	0.9794
759.2	13.17	67.1	A	0.9794
758	13.19	42.5	A	0.9794
745.8	13.41	29.7	A	0.9794
744.5	13.43	8.21	A	0.9794
732.8	13.65	3.45	A	0.9794
730.7	13.69	2.64	A	0.9794
727	13.76	0.0956	A	0.9794
724.6	13.8	0.152	A	0.9794
715.4	13.98	0.282	A	0.9794
713.9	14.01	68.5	A	0.9794
712.1	14.04	1.38	A	0.9794
706.1	14.16	0.674	A	0.9794
704.2	14.2	4.02	A	0.9794
686.1	14.57	0.624	A	0.9794
681.1	14.68	12.3	A	0.9794
677.4	14.76	1.43	A	0.9794
666.7	15	4.9	A	0.9794
650.2	15.38	0.291	A	0.9794
648.7	15.42	4.06	A	0.9794
633.8	15.78	115	A	0.9794
628.4	15.91	0.118	A	0.9794
622.2	16.07	5.25	A	0.9794
619.9	16.13	5.75	A	0.9794
617.7	16.19	0.148	A	0.9794
612.4	16.33	2.06	A	0.9794
608.5	16.43	3.12	A	0.9794
607.6	16.46	0.567	A	0.9794
600.1	16.66	1.52	A	0.9794
592.3	16.88	4.97	A	0.9794
576.8	17.34	1.35	A	0.9794
567.3	17.63	1.92	A	0.9794
562.9	17.77	0.701	A	0.9794
553.8	18.06	0.236	A	0.9794
547.2	18.27	2.09	A	0.9794
545.2	18.34	4.68	A	0.9794
536.7	18.63	1.83	A	0.9794
529.6	18.88	0.0241	A	0.9794
522.4	19.14	5.9	A	0.9794
509.2	19.64	0.493	A	0.9794
505.5	19.78	0.0437	A	0.9794
486.2	20.57	1.73	A	0.9794
483.9	20.67	0.0853	A	0.9794
478.9	20.88	1.38	A	0.9794
476.6	20.98	5.17	A	0.9794
470.7	21.24	0.184	A	0.9794
452.3	22.11	0.387	A	0.9794
441.3	22.66	0.0498	A	0.9794
438.4	22.81	0.615	A	0.9794
434.8	23	2.05	A	0.9794
431.1	23.2	0.102	A	0.9794
418.2	23.91	3.35	A	0.9794
412.5	24.24	9.58	A	0.9794
394	25.38	1.04	A	0.9794
392	25.51	1.62	A	0.9794
361.7	27.65	0.484	A	0.9794
354	28.25	0.248	A	0.9794
331.2	30.2	9.47	A	0.9794
330.8	30.23	1.1	A	0.9794
317.4	31.5	0.153	A	0.9794
316	31.65	0.362	A	0.9794
303.6	32.94	0.0518	A	0.9794
300.3	33.3	0.0802	A	0.9794
292.3	34.22	0.163	A	0.9794
280.9	35.6	0.0922	A	0.9794
276.1	36.22	0.411	A	0.9794
263.1	38.02	36.7	A	0.9794
242.9	41.17	0.103	A	0.9794
232.9	42.93	42.4	A	0.9794
206.5	48.42	0.0509	A	0.9794
188.4	53.08	1.47	A	0.9794
172.8	57.88	3.96	A	0.9794
158.2	63.22	0.742	A	0.9794
140.1	71.38	1.77	A	0.9794
126.6	79	0.21	A	0.9794
123.3	81.11	2.41	A	0.9794
120.7	82.82	0.183	A	0.9794
116.7	85.65	0.429	A	0.9794
84.61	118.2	0.832	A	0.9794
74.38	134.4	0.618	A	0.9794
69.38	144.1	0.0131	A	0.9794
64.28	155.6	0.45	A	0.9794
36.13	276.8	0.243	A	0.9794
29.37	340.5	0.0047	A	0.9794
22.18	450.8	0.133	A	0.9794
10.44	957.5	0.02	A	0.9794
8.149	1227	0.0111	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