NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3142	3.182	11	A'	0.9597
3139	3.186	2.21	A'	0.9597
3121	3.204	10.4	A'	0.9597
3120	3.205	0.721	A'	0.9597
3116	3.21	0.293	A'	0.9597
3108	3.217	3.23	A'	0.9597
3106	3.219	3.41	A'	0.9597
3104	3.222	0.988	A'	0.9597
3100	3.226	0.471	A'	0.9597
3099	3.227	0.625	A'	0.9597
3096	3.229	0.85	A'	0.9597
3093	3.233	0.759	A'	0.9597
3093	3.233	0.808	A'	0.9597
3090	3.236	0.237	A'	0.9597
3088	3.238	0.362	A'	0.9597
3086	3.24	0.237	A'	0.9597
3083	3.243	0.0765	A'	0.9597
3081	3.245	0.0644	A'	0.9597
3081	3.246	0.768	A'	0.9597
3075	3.252	1.28	A'	0.9597
1594	6.275	27.5	A'	0.9691
1592	6.282	332	A'	0.9691
1578	6.336	8.72	A'	0.9691
1562	6.4	89.1	A'	0.9691
1559	6.416	476	A'	0.9691
1548	6.46	646	A'	0.9691
1541	6.488	33.8	A'	0.9691
1535	6.513	14.9	A'	0.9691
1522	6.568	142	A'	0.9691
1516	6.596	181	A'	0.9691
1508	6.632	161	A'	0.9691
1497	6.682	97.6	A'	0.9691
1492	6.703	26.3	A'	0.9691
1469	6.807	134	A'	0.9691
1458	6.858	103	A'	0.9691
1448	6.905	88.2	A'	0.9691
1439	6.949	58	A'	0.9691
1434	6.974	12.7	A'	0.9691
1428	7.004	336	A'	0.9691
1426	7.012	5.47	A'	0.9691
1423	7.029	83	A'	0.9691
1405	7.117	195	A'	0.9691
1381	7.241	22	A'	0.9691
1369	7.305	104	A'	0.9691
1356	7.375	14.6	A'	0.9691
1347	7.424	442	A'	0.9691
1343	7.444	212	A'	0.9691
1335	7.488	754	A'	0.9691
1327	7.535	152	A'	0.9691
1313	7.617	22.6	A'	0.9691
1299	7.696	16.1	A'	0.9691
1289	7.76	60.2	A'	0.9691
1277	7.834	56.7	A'	0.9691
1275	7.843	8.29	A'	0.9691
1265	7.903	61.2	A'	0.9691
1250	8.003	280	A'	0.9691
1245	8.03	179	A'	0.9691
1238	8.076	183	A'	0.9691
1223	8.18	300	A'	0.9691
1213	8.247	254	A'	0.9691
1207	8.284	183	A'	0.9691
1193	8.382	15.1	A'	0.9691
1186	8.433	17.4	A'	0.9691
1176	8.507	85.5	A'	0.9691
1170	8.546	128	A'	0.9691
1155	8.658	53.2	A'	0.9691
1138	8.786	194	A'	0.9691
1134	8.815	157	A'	0.9691
1118	8.943	64.9	A'	0.9691
1107	9.034	2.77	A'	0.9691
1099	9.098	107	A'	0.9691
1060	9.431	13.2	A'	0.9794
1050	9.528	6.78	A'	0.9794
1044	9.575	24.8	A'	0.9794
1027	9.738	141	A'	0.9794
1003	9.974	0.0185	A"	0.9794
999.5	10.01	0.249	A"	0.9794
994.2	10.06	0.0288	A"	0.9794
987.4	10.13	53.3	A'	0.9794
983.5	10.17	0.277	A"	0.9794
978.5	10.22	0.097	A"	0.9794
976.3	10.24	92.5	A'	0.9794
965.2	10.36	17.1	A'	0.9794
959.5	10.42	3.25	A"	0.9794
957.3	10.45	1.3	A"	0.9794
945.8	10.57	0.0639	A"	0.9794
915.4	10.92	48	A"	0.9794
901.4	11.09	94.8	A'	0.9794
892.6	11.2	5.36	A"	0.9794
878.8	11.38	4.77	A"	0.9794
871.1	11.48	9.47	A"	0.9794
864.2	11.57	21.6	A'	0.9794
859.3	11.64	0.0095	A"	0.9794
855	11.7	0.0041	A"	0.9794
842.2	11.87	1.1	A"	0.9794
834.5	11.98	12.8	A"	0.9794
828.9	12.06	39.9	A'	0.9794
814.5	12.28	16	A"	0.9794
778.6	12.84	1.6	A"	0.9794
778.2	12.85	54.8	A'	0.9794
769.1	13	33	A'	0.9794
763.8	13.09	0.626	A"	0.9794
758.6	13.18	35.5	A"	0.9794
754.2	13.26	3.96	A"	0.9794
750	13.33	88.6	A"	0.9794
739.8	13.52	0.611	A"	0.9794
728.5	13.73	11.7	A'	0.9794
713.7	14.01	1.24	A"	0.9794
711.5	14.05	0.383	A'	0.9794
693.7	14.42	9.68	A"	0.9794
686.6	14.56	108	A'	0.9794
672.8	14.86	2.65	A"	0.9794
660.1	15.15	56	A'	0.9794
642.1	15.57	8.13	A'	0.9794
623.4	16.04	0.281	A"	0.9794
606.7	16.48	14.8	A'	0.9794
599.5	16.68	81.7	A'	0.9794
589.3	16.97	27	A'	0.9794
557.3	17.94	113	A'	0.9794
551.8	18.12	22.1	A'	0.9794
538.2	18.58	0.0056	A"	0.9794
521.1	19.19	50.9	A'	0.9794
508.6	19.66	3.43	A"	0.9794
506.2	19.76	0.0061	A"	0.9794
500.7	19.97	0.668	A"	0.9794
493.7	20.25	11.8	A'	0.9794
482.8	20.71	0.142	A"	0.9794
454.9	21.98	0.027	A"	0.9794
450.9	22.18	3.92	A'	0.9794
437.1	22.88	5.89	A'	0.9794
412.9	24.22	11.1	A"	0.9794
406.8	24.58	1.71	A"	0.9794
404.6	24.71	0.985	A"	0.9794
398.8	25.08	46.2	A'	0.9794
393.3	25.43	0.41	A"	0.9794
374	26.74	1.61	A'	0.9794
336.4	29.73	43.6	A'	0.9794
334	29.94	1.05	A"	0.9794
303.8	32.91	0.001	A"	0.9794
294.6	33.95	9.73	A'	0.9794
254.1	39.36	25.1	A'	0.9794
249.4	40.1	0.168	A"	0.9794
244.8	40.85	1.19	A"	0.9794
196	51.02	0.0977	A"	0.9794
195.2	51.22	4.75	A'	0.9794
179.3	55.79	2.58	A"	0.9794
140.1	71.38	5.09	A'	0.9794
133.8	74.74	0.008	A"	0.9794
119.7	83.56	0.136	A"	0.9794
78.68	127.1	3.09	A"	0.9794
68.26	146.5	0.0006	A"	0.9794
58.53	170.8	0.12	A'	0.9794
56.57	176.8	0.511	A"	0.9794
32.14	311.1	0.345	A"	0.9794
19.31	517.9	0.168	A"	0.9794
9.144	1094	0.0404	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