NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3152	3.172	2.982	A	0.9597
3142	3.183	22.78	A	0.9597
3130	3.195	40.36	A	0.9597
3129	3.195	28.51	A	0.9597
3123	3.202	26.21	A	0.9597
3122	3.204	9.957	A	0.9597
3120	3.205	25.13	A	0.9597
3118	3.207	82.25	A	0.9597
3107	3.218	6.446	A	0.9597
3106	3.219	2.001	A	0.9597
3106	3.22	5.183	A	0.9597
3103	3.223	0.4176	A	0.9597
3101	3.225	11.9	A	0.9597
3100	3.226	11.09	A	0.9597
3098	3.227	1.144	A	0.9597
3097	3.229	22.93	A	0.9597
3091	3.235	8.17	A	0.9597
3087	3.24	21.17	A	0.9597
3084	3.243	15.1	A	0.9597
3083	3.243	27.63	A	0.9597
3080	3.246	11.93	A	0.9597
3080	3.246	10.22	A	0.9597
3079	3.248	8.936	A	0.9597
3075	3.252	0.9458	A	0.9597
3071	3.256	0.2482	A	0.9597
3068	3.259	0.2687	A	0.9597
1615	6.192	14.94	A	0.9691
1611	6.206	29.44	A	0.9691
1606	6.227	3.364	A	0.9691
1600	6.25	3.752	A	0.9691
1595	6.27	43.26	A	0.9691
1588	6.297	549.2	A	0.9691
1583	6.319	66.37	A	0.9691
1579	6.335	81.19	A	0.9691
1576	6.344	149	A	0.9691
1573	6.356	85.87	A	0.9691
1569	6.375	143.5	A	0.9691
1564	6.393	1296	A	0.9691
1558	6.417	232.5	A	0.9691
1544	6.476	231.8	A	0.9691
1536	6.51	47.81	A	0.9691
1527	6.549	242.6	A	0.9691
1518	6.587	31.38	A	0.9691
1505	6.644	136.4	A	0.9691
1498	6.676	10.97	A	0.9691
1495	6.688	42.58	A	0.9691
1489	6.714	256.7	A	0.9691
1484	6.741	115.9	A	0.9691
1477	6.772	91.85	A	0.9691
1472	6.792	112.4	A	0.9691
1463	6.833	15.62	A	0.9691
1455	6.871	5.613	A	0.9691
1450	6.895	166.6	A	0.9691
1447	6.91	323.2	A	0.9691
1438	6.955	155.6	A	0.9691
1427	7.009	12.02	A	0.9691
1425	7.016	34.61	A	0.9691
1420	7.044	3.771	A	0.9691
1405	7.119	7.117	A	0.9691
1396	7.165	122.6	A	0.9691
1379	7.251	22.47	A	0.9691
1371	7.295	95.42	A	0.9691
1360	7.35	68.98	A	0.9691
1355	7.38	227.3	A	0.9691
1351	7.402	58.67	A	0.9691
1345	7.437	16.73	A	0.9691
1342	7.451	85.08	A	0.9691
1338	7.472	42.52	A	0.9691
1334	7.496	23.2	A	0.9691
1331	7.515	109	A	0.9691
1325	7.548	92.51	A	0.9691
1324	7.552	73.46	A	0.9691
1319	7.58	5.259	A	0.9691
1314	7.61	3.574	A	0.9691
1309	7.639	148.2	A	0.9691
1298	7.701	14.75	A	0.9691
1296	7.718	343.3	A	0.9691
1289	7.759	59.78	A	0.9691
1285	7.782	274.7	A	0.9691
1266	7.897	309.1	A	0.9691
1263	7.92	179.9	A	0.9691
1253	7.978	415.2	A	0.9691
1250	7.997	239	A	0.9691
1243	8.043	15.07	A	0.9691
1240	8.063	204.1	A	0.9691
1236	8.091	269.7	A	0.9691
1230	8.129	1033	A	0.9691
1215	8.232	6.896	A	0.9691
1208	8.281	156.1	A	0.9691
1204	8.306	1408	A	0.9691
1191	8.393	215	A	0.9691
1182	8.461	58.89	A	0.9691
1178	8.486	42.25	A	0.9691
1174	8.519	81.6	A	0.9691
1170	8.55	54.77	A	0.9691
1164	8.591	20	A	0.9691
1146	8.726	42.12	A	0.9691
1134	8.818	3.685	A	0.9691
1129	8.861	38.45	A	0.9691
1118	8.948	103.3	A	0.9691
1108	9.025	8.257	A	0.9691
1107	9.032	0.3041	A	0.9691
1105	9.048	89.39	A	0.9691
1085	9.22	92.88	A	0.9691
1083	9.237	137.9	A	0.9794
1076	9.294	59.61	A	0.9794
1073	9.32	12.77	A	0.9794
1064	9.399	8.055	A	0.9794
1063	9.411	6.194	A	0.9794
1047	9.551	3.416	A	0.9794
1030	9.71	76.78	A	0.9794
1002	9.977	3.015	A	0.9794
999.4	10.01	35.08	A	0.9794
996	10.04	79.6	A	0.9794
989.2	10.11	22.05	A	0.9794
979.5	10.21	0.0415	A	0.9794
974.1	10.27	0.0362	A	0.9794
967.2	10.34	0.0616	A	0.9794
966.7	10.34	0.1057	A	0.9794
960	10.42	0.1711	A	0.9794
958.6	10.43	0.152	A	0.9794
940.4	10.63	0.1253	A	0.9794
930.4	10.75	1.016	A	0.9794
923.1	10.83	1.387	A	0.9794
920.7	10.86	221.3	A	0.9794
918.3	10.89	0.5118	A	0.9794
895.6	11.17	0.7807	A	0.9794
893.1	11.2	0.7085	A	0.9794
892.1	11.21	0.1489	A	0.9794
883.4	11.32	0.7675	A	0.9794
875.8	11.42	10.71	A	0.9794
858.4	11.65	11.65	A	0.9794
856.2	11.68	0.3894	A	0.9794
853.4	11.72	3.66	A	0.9794
853.2	11.72	31.11	A	0.9794
849.5	11.77	1.795	A	0.9794
837.6	11.94	28.21	A	0.9794
818.6	12.22	1.276	A	0.9794
810.5	12.34	4.83	A	0.9794
808.5	12.37	7.801	A	0.9794
805.7	12.41	8.249	A	0.9794
797.1	12.55	10.16	A	0.9794
785.9	12.72	42.32	A	0.9794
784.9	12.74	31.43	A	0.9794
777.9	12.85	78.58	A	0.9794
766.8	13.04	18.72	A	0.9794
766.6	13.04	15.75	A	0.9794
762.1	13.12	13.73	A	0.9794
758.3	13.19	77.22	A	0.9794
755.4	13.24	52.86	A	0.9794
744	13.44	9.727	A	0.9794
736.6	13.58	4.231	A	0.9794
727.5	13.75	3.168	A	0.9794
725.8	13.78	2.39	A	0.9794
719	13.91	0.3947	A	0.9794
717.9	13.93	57.14	A	0.9794
716.4	13.96	8.969	A	0.9794
713	14.03	9.957	A	0.9794
709.1	14.1	7.587	A	0.9794
703.3	14.22	21.91	A	0.9794
702.6	14.23	11.43	A	0.9794
687.7	14.54	2.013	A	0.9794
680.7	14.69	0.8604	A	0.9794
664.5	15.05	0.9551	A	0.9794
662.7	15.09	4.173	A	0.9794
654.6	15.28	12.75	A	0.9794
643.5	15.54	22.87	A	0.9794
632.9	15.8	4.548	A	0.9794
628.9	15.9	60.25	A	0.9794
618.1	16.18	4.497	A	0.9794
615.7	16.24	26.38	A	0.9794
611.8	16.35	9.519	A	0.9794
610.4	16.38	0.0371	A	0.9794
602.3	16.6	1.406	A	0.9794
601	16.64	0.5436	A	0.9794
589.6	16.96	8.623	A	0.9794
573.6	17.43	2.493	A	0.9794
568.9	17.58	0.0331	A	0.9794
557.6	17.93	0.3376	A	0.9794
549.6	18.19	0.3995	A	0.9794
542.3	18.44	1.22	A	0.9794
539.1	18.55	0.431	A	0.9794
531.3	18.82	0.3011	A	0.9794
519.3	19.26	14.66	A	0.9794
513.3	19.48	1.5	A	0.9794
510.2	19.6	0.6377	A	0.9794
501.6	19.94	0.1235	A	0.9794
494.9	20.21	0.1435	A	0.9794
477.7	20.93	0.2254	A	0.9794
474.4	21.08	0.3881	A	0.9794
460.6	21.71	0.2545	A	0.9794
447.2	22.36	1.378	A	0.9794
443.5	22.55	1.277	A	0.9794
436.6	22.91	0.4377	A	0.9794
432	23.15	19.22	A	0.9794
429.3	23.29	2.868	A	0.9794
421.6	23.72	7.987	A	0.9794
412.1	24.27	0.6659	A	0.9794
403.7	24.77	2.061	A	0.9794
399	25.06	0.6957	A	0.9794
392.1	25.5	0.7169	A	0.9794
377.1	26.52	12.41	A	0.9794
373.6	26.77	0.3697	A	0.9794
329.5	30.35	1.795	A	0.9794
322.9	30.97	0.5333	A	0.9794
320.7	31.18	0.5126	A	0.9794
309.1	32.35	22.71	A	0.9794
293.9	34.03	1.199	A	0.9794
284.7	35.13	5.357	A	0.9794
274.7	36.41	1.179	A	0.9794
273.8	36.52	0.351	A	0.9794
267.8	37.34	0.0788	A	0.9794
246.5	40.57	85.89	A	0.9794
233.5	42.82	1.527	A	0.9794
202.6	49.37	0.7392	A	0.9794
196.3	50.94	1.342	A	0.9794
183.7	54.43	2.377	A	0.9794
159.5	62.7	12.11	A	0.9794
150.4	66.49	3.18	A	0.9794
136.9	73.06	2.641	A	0.9794
131.5	76.05	0.5749	A	0.9794
129.4	77.3	3.019	A	0.9794
122.6	81.57	0.9529	A	0.9794
112.3	89.06	0.6793	A	0.9794
87.6	114.2	0.0721	A	0.9794
70.8	141.3	0.0547	A	0.9794
70.14	142.6	0.2356	A	0.9794
56.7	176.4	0.7449	A	0.9794
52.01	192.3	0.5203	A	0.9794
37.11	269.5	0.058	A	0.9794
31.81	314.3	0.3511	A	0.9794
17.14	583.5	0.095	A	0.9794
10.92	915.9	0.0235	A	0.9794
8.104	1234	0.0195	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