NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.19	13.05	A	0.9597
3126	3.199	9.589	A	0.9597
3124	3.201	11.5	A	0.9597
3117	3.208	38.34	A	0.9597
3106	3.22	56.49	A	0.9597
3102	3.224	4.022	A	0.9597
3098	3.228	120.3	A	0.9597
3096	3.23	188.8	A	0.9597
3096	3.23	39.13	A	0.9597
3091	3.236	6.096	A	0.9597
3089	3.237	1.728	A	0.9597
3089	3.237	10.59	A	0.9597
3087	3.239	5.822	A	0.9597
3084	3.243	3.741	A	0.9597
3080	3.246	57.07	A	0.9597
3079	3.248	1.874	A	0.9597
3078	3.249	20.18	A	0.9597
3077	3.25	0.5966	A	0.9597
3075	3.252	0.6096	A	0.9597
3064	3.264	39.79	A	0.9597
3062	3.266	35.11	A	0.9597
3060	3.268	60.31	A	0.9597
3057	3.271	63.24	A	0.9597
3048	3.281	34.13	A	0.9597
3047	3.281	8.714	A	0.9597
3045	3.284	5.534	A	0.9597
3044	3.285	10.51	A	0.9597
3041	3.288	213.5	A	0.9597
3041	3.289	7.449	A	0.9597
3039	3.291	48.08	A	0.9597
1611	6.208	3.301	A	0.9691
1610	6.213	25.1	A	0.9691
1604	6.236	26.8	A	0.9691
1599	6.255	10.46	A	0.9691
1592	6.282	159.7	A	0.9691
1587	6.3	1025	A	0.9691
1581	6.326	392.6	A	0.9691
1578	6.335	138.6	A	0.9691
1575	6.35	32.1	A	0.9691
1572	6.361	43.95	A	0.9691
1570	6.37	124.7	A	0.9691
1562	6.403	1019	A	0.9691
1559	6.415	401.9	A	0.9691
1546	6.468	10.23	A	0.9691
1538	6.504	38.05	A	0.9691
1528	6.543	344.7	A	0.9691
1526	6.554	178.5	A	0.9691
1513	6.611	39.09	A	0.9691
1502	6.66	9.561	A	0.9691
1497	6.68	215.6	A	0.9691
1492	6.702	187.2	A	0.9691
1487	6.726	72.18	A	0.9691
1485	6.732	37.7	A	0.9691
1477	6.769	148.7	A	0.9691
1470	6.801	51.09	A	0.9691
1459	6.853	273.5	A	0.9691
1454	6.879	25.01	A	0.9691
1449	6.899	1.055	A	0.9691
1446	6.915	16.17	A	0.9691
1438	6.953	27.04	A	0.9691
1434	6.975	576.6	A	0.9691
1431	6.99	122.6	A	0.9691
1426	7.014	483.4	A	0.9691
1421	7.037	43.7	A	0.9691
1410	7.092	24.52	A	0.9691
1399	7.146	512.3	A	0.9691
1393	7.178	510.2	A	0.9691
1388	7.205	69.72	A	0.9691
1372	7.287	23.94	A	0.9691
1360	7.354	20.83	A	0.9691
1355	7.383	76.74	A	0.9691
1348	7.416	47.76	A	0.9691
1338	7.474	20.84	A	0.9691
1335	7.49	48.95	A	0.9691
1334	7.494	213.5	A	0.9691
1330	7.517	41.86	A	0.9691
1328	7.528	156.2	A	0.9691
1322	7.563	119.8	A	0.9691
1316	7.6	145.9	A	0.9691
1315	7.607	134	A	0.9691
1313	7.616	57.47	A	0.9691
1306	7.657	45.43	A	0.9691
1305	7.665	29.97	A	0.9691
1301	7.687	491.5	A	0.9691
1295	7.725	102.3	A	0.9691
1288	7.766	24.49	A	0.9691
1282	7.801	12.13	A	0.9691
1269	7.881	101.9	A	0.9691
1263	7.915	47.31	A	0.9691
1257	7.955	51.8	A	0.9691
1248	8.012	2116	A	0.9691
1246	8.027	14.7	A	0.9691
1239	8.069	156.8	A	0.9691
1235	8.1	414.6	A	0.9691
1224	8.168	17.42	A	0.9691
1220	8.196	2497	A	0.9691
1216	8.225	95.98	A	0.9691
1213	8.241	32.59	A	0.9691
1204	8.308	569.7	A	0.9691
1197	8.353	129.9	A	0.9691
1190	8.402	309.5	A	0.9691
1183	8.452	47.2	A	0.9691
1169	8.557	111.3	A	0.9691
1168	8.563	116.2	A	0.9691
1164	8.591	453.2	A	0.9691
1161	8.616	97.71	A	0.9691
1156	8.653	17.28	A	0.9691
1147	8.719	2.493	A	0.9691
1127	8.877	2.446	A	0.9691
1121	8.923	279.5	A	0.9691
1113	8.981	0.9603	A	0.9691
1110	9.011	39.54	A	0.9691
1107	9.036	178.8	A	0.9691
1103	9.065	105.6	A	0.9691
1093	9.151	25.67	A	0.9691
1089	9.184	104	A	0.9691
1085	9.221	48.61	A	0.9794
1069	9.355	309.4	A	0.9794
1067	9.371	151.4	A	0.9794
1066	9.379	29.55	A	0.9794
1064	9.4	178.2	A	0.9794
1060	9.437	47.33	A	0.9794
1043	9.587	241.4	A	0.9794
1029	9.717	53.48	A	0.9794
1007	9.927	555.4	A	0.9794
999.7	10	29.74	A	0.9794
998.6	10.01	11.91	A	0.9794
994.5	10.05	141.9	A	0.9794
988.2	10.12	72.77	A	0.9794
942.3	10.61	0.1697	A	0.9794
940.8	10.63	0.5796	A	0.9794
934.8	10.7	0.1997	A	0.9794
928.9	10.77	28.74	A	0.9794
927.5	10.78	54.9	A	0.9794
916.5	10.91	0.7879	A	0.9794
909.4	11	1.334	A	0.9794
909.1	11	3.384	A	0.9794
905.5	11.04	10.43	A	0.9794
895.2	11.17	1.366	A	0.9794
893.3	11.19	13.02	A	0.9794
889.5	11.24	11.59	A	0.9794
884.8	11.3	1554	A	0.9794
879.3	11.37	143.7	A	0.9794
857	11.67	2.163	A	0.9794
849.5	11.77	7.413	A	0.9794
848.3	11.79	109.9	A	0.9794
842.2	11.87	6.02	A	0.9794
840	11.9	77.61	A	0.9794
839.1	11.92	124.6	A	0.9794
837.2	11.94	17.87	A	0.9794
833.2	12	735.5	A	0.9794
829.8	12.05	33.92	A	0.9794
823	12.15	2.408	A	0.9794
815.7	12.26	277.3	A	0.9794
807.2	12.39	52.39	A	0.9794
802.7	12.46	1164	A	0.9794
799.7	12.5	4.014	A	0.9794
789.9	12.66	21.01	A	0.9794
785.4	12.73	940.8	A	0.9794
781.4	12.8	57.55	A	0.9794
779.1	12.83	7.862	A	0.9794
766.2	13.05	63.58	A	0.9794
765.8	13.06	7.141	A	0.9794
757.6	13.2	59.21	A	0.9794
755	13.24	4.435	A	0.9794
752.2	13.29	1.367	A	0.9794
749	13.35	61.16	A	0.9794
746.7	13.39	49.83	A	0.9794
741.6	13.48	54.92	A	0.9794
735.4	13.6	21.51	A	0.9794
730.9	13.68	5.356	A	0.9794
727.8	13.74	68.7	A	0.9794
725.8	13.78	27.89	A	0.9794
722	13.85	7.518	A	0.9794
719.8	13.89	3.226	A	0.9794
716.4	13.96	130.2	A	0.9794
715	13.99	95.47	A	0.9794
708.2	14.12	18.13	A	0.9794
699.5	14.3	5.047	A	0.9794
697.1	14.35	20.4	A	0.9794
694.3	14.4	11.76	A	0.9794
691.1	14.47	9.186	A	0.9794
683.1	14.64	53.45	A	0.9794
677.1	14.77	2.561	A	0.9794
670.3	14.92	1.31	A	0.9794
665.5	15.03	44.88	A	0.9794
650.9	15.36	26.06	A	0.9794
648.6	15.42	18.34	A	0.9794
643	15.55	19.45	A	0.9794
631.3	15.84	15.38	A	0.9794
626.6	15.96	0.2388	A	0.9794
623.8	16.03	20.39	A	0.9794
618.3	16.17	1.496	A	0.9794
615	16.26	42.96	A	0.9794
610.8	16.37	236.8	A	0.9794
601.4	16.63	57.45	A	0.9794
590.4	16.94	85.03	A	0.9794
585.2	17.09	36.24	A	0.9794
581.8	17.19	20.01	A	0.9794
561.3	17.82	117.4	A	0.9794
556.3	17.98	1.003	A	0.9794
554.8	18.02	15.09	A	0.9794
550.3	18.17	10.43	A	0.9794
548.5	18.23	9.047	A	0.9794
536.3	18.65	6.498	A	0.9794
534.1	18.72	8.079	A	0.9794
528.9	18.91	24.28	A	0.9794
520.6	19.21	3.321	A	0.9794
517.7	19.31	48.32	A	0.9794
502.7	19.89	23.78	A	0.9794
484.3	20.65	1.825	A	0.9794
476.6	20.98	17.41	A	0.9794
471.3	21.22	17.58	A	0.9794
469.7	21.29	2.863	A	0.9794
464.4	21.53	2.591	A	0.9794
445.5	22.45	59.89	A	0.9794
443.4	22.55	3.76	A	0.9794
438.1	22.83	2.814	A	0.9794
433.2	23.08	32.93	A	0.9794
430.9	23.21	2.98	A	0.9794
425.4	23.51	1.888	A	0.9794
414.5	24.13	0.0422	A	0.9794
408.7	24.47	2.641	A	0.9794
403.8	24.77	18.67	A	0.9794
402	24.88	6.757	A	0.9794
391.7	25.53	7.718	A	0.9794
373.9	26.75	1.807	A	0.9794
350.6	28.52	28.48	A	0.9794
342.5	29.19	11.74	A	0.9794
331.5	30.16	73.75	A	0.9794
321.8	31.08	4.688	A	0.9794
306.6	32.61	62.15	A	0.9794
300.4	33.29	54.24	A	0.9794
296.8	33.69	86.24	A	0.9794
284.3	35.17	216.8	A	0.9794
277.3	36.06	0.5928	A	0.9794
271.4	36.85	1.069	A	0.9794
265.7	37.63	17.27	A	0.9794
239.5	41.76	18.19	A	0.9794
230.2	43.45	1.368	A	0.9794
210.1	47.59	16	A	0.9794
198.9	50.27	11.9	A	0.9794
178.7	55.95	0.1511	A	0.9794
173.8	57.55	1.887	A	0.9794
154.3	64.8	0.0985	A	0.9794
151.9	65.85	0.4298	A	0.9794
142.9	69.96	5.231	A	0.9794
137.5	72.71	0.7077	A	0.9794
116.3	85.95	0.1343	A	0.9794
112.3	89.06	0.4245	A	0.9794
108.8	91.88	2.385	A	0.9794
99.69	100.3	1.779	A	0.9794
92.38	108.2	0.18	A	0.9794
78.02	128.2	0.0904	A	0.9794
72.2	138.5	0.1729	A	0.9794
63.03	158.7	0.6296	A	0.9794
57.88	172.8	0.086	A	0.9794
42.94	232.9	0.0991	A	0.9794
35.82	279.2	0.1104	A	0.9794
33.73	296.5	0.2797	A	0.9794
20.83	480	0.1819	A	0.9794
10.99	910.1	0.0004	A	0.9794
7.543	1326	0.0332	A	0.9794
3.674	2722	0.0268	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS