NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3161	3.164	4.372	A	0.9597
3155	3.17	8.585	A	0.9597
3151	3.173	15.37	A	0.9597
3139	3.186	15.26	A	0.9597
3132	3.193	4.28	A	0.9597
3127	3.198	46.97	A	0.9597
3127	3.198	3.113	A	0.9597
3126	3.198	24.73	A	0.9597
3125	3.2	5.335	A	0.9597
3117	3.209	0.559	A	0.9597
3113	3.212	1.178	A	0.9597
3111	3.214	4.655	A	0.9597
3109	3.216	5.599	A	0.9597
3108	3.217	1.252	A	0.9597
3108	3.218	2.972	A	0.9597
3106	3.219	20.31	A	0.9597
3106	3.22	0.2863	A	0.9597
3099	3.227	7.008	A	0.9597
3098	3.228	15.02	A	0.9597
3094	3.232	4.704	A	0.9597
3092	3.234	6.293	A	0.9597
3091	3.236	1.427	A	0.9597
3090	3.237	3.811	A	0.9597
3089	3.237	4.799	A	0.9597
3086	3.24	1.259	A	0.9597
3083	3.244	0.0247	A	0.9597
3080	3.247	0.3634	A	0.9597
3079	3.248	0.0797	A	0.9597
1610	6.21	13.87	A	0.9691
1606	6.226	122.4	A	0.9691
1603	6.24	43.48	A	0.9691
1600	6.248	228.5	A	0.9691
1598	6.259	65.09	A	0.9691
1591	6.285	1208	A	0.9691
1590	6.29	243.1	A	0.9691
1588	6.297	783.2	A	0.9691
1579	6.332	1020	A	0.9691
1572	6.36	81.74	A	0.9691
1571	6.365	211.5	A	0.9691
1565	6.39	154.2	A	0.9691
1557	6.424	194.2	A	0.9691
1547	6.463	105.8	A	0.9691
1539	6.5	289.7	A	0.9691
1531	6.534	39.15	A	0.9691
1525	6.557	5.909	A	0.9691
1523	6.567	38.57	A	0.9691
1509	6.628	6.96	A	0.9691
1503	6.655	21.21	A	0.9691
1498	6.677	13.32	A	0.9691
1492	6.703	56	A	0.9691
1489	6.717	204.7	A	0.9691
1481	6.751	77.05	A	0.9691
1474	6.786	154	A	0.9691
1468	6.812	60.74	A	0.9691
1466	6.821	24.42	A	0.9691
1461	6.843	116.9	A	0.9691
1457	6.863	132.3	A	0.9691
1452	6.888	60.08	A	0.9691
1442	6.935	170.1	A	0.9691
1436	6.962	31.4	A	0.9691
1435	6.97	114.2	A	0.9691
1432	6.983	64.66	A	0.9691
1422	7.032	45.32	A	0.9691
1417	7.056	73.74	A	0.9691
1399	7.146	110.8	A	0.9691
1388	7.206	266.8	A	0.9691
1383	7.231	10.45	A	0.9691
1375	7.275	25.25	A	0.9691
1372	7.29	155.8	A	0.9691
1366	7.319	189	A	0.9691
1361	7.348	36.12	A	0.9691
1359	7.361	26.94	A	0.9691
1354	7.386	76.24	A	0.9691
1347	7.423	4.64	A	0.9691
1339	7.468	123.5	A	0.9691
1337	7.481	4.544	A	0.9691
1334	7.494	6.929	A	0.9691
1332	7.505	143	A	0.9691
1326	7.542	411	A	0.9691
1322	7.566	180.7	A	0.9691
1317	7.594	400.7	A	0.9691
1311	7.63	487.9	A	0.9691
1305	7.661	159.4	A	0.9691
1302	7.679	1371	A	0.9691
1298	7.703	79.9	A	0.9691
1287	7.771	58.48	A	0.9691
1279	7.817	88.87	A	0.9691
1272	7.861	55.36	A	0.9691
1266	7.897	16.46	A	0.9691
1258	7.947	13.99	A	0.9691
1257	7.954	2.879	A	0.9691
1251	7.994	942.1	A	0.9691
1249	8.006	1.538	A	0.9691
1248	8.013	931.9	A	0.9691
1239	8.073	32.97	A	0.9691
1237	8.086	2.048	A	0.9691
1225	8.162	51.11	A	0.9691
1215	8.232	112	A	0.9691
1203	8.31	94.96	A	0.9691
1199	8.343	25.54	A	0.9691
1194	8.375	2.28	A	0.9691
1182	8.461	33.43	A	0.9691
1180	8.475	18.28	A	0.9691
1172	8.53	44.52	A	0.9691
1171	8.542	60.53	A	0.9691
1160	8.62	36.18	A	0.9691
1139	8.783	34.68	A	0.9691
1134	8.821	8.649	A	0.9691
1120	8.931	3.64	A	0.9691
1113	8.986	68.61	A	0.9691
1107	9.034	22.86	A	0.9691
1106	9.045	3.604	A	0.9691
1098	9.109	29.31	A	0.9691
1095	9.134	64.53	A	0.9691
1086	9.212	5.559	A	0.9794
1077	9.285	37.77	A	0.9794
1072	9.326	5.434	A	0.9794
1070	9.345	8.444	A	0.9794
1060	9.436	18.1	A	0.9794
1048	9.543	3.867	A	0.9794
1045	9.569	24.96	A	0.9794
1023	9.772	7.01	A	0.9794
997	10.03	25.74	A	0.9794
994.7	10.05	47.4	A	0.9794
992.5	10.08	44.84	A	0.9794
989.8	10.1	0.2128	A	0.9794
987.6	10.13	14.97	A	0.9794
987.2	10.13	21.02	A	0.9794
982.7	10.18	0.2266	A	0.9794
981.7	10.19	0.0311	A	0.9794
978.3	10.22	0.1209	A	0.9794
976.3	10.24	0.0592	A	0.9794
946.2	10.57	0.0354	A	0.9794
943.4	10.6	0.5765	A	0.9794
940.7	10.63	0.2423	A	0.9794
937	10.67	15.76	A	0.9794
936.5	10.68	1.217	A	0.9794
930.9	10.74	0.0206	A	0.9794
912.4	10.96	0.3862	A	0.9794
904.1	11.06	0.4221	A	0.9794
894.9	11.18	14.94	A	0.9794
894.5	11.18	18.17	A	0.9794
880.2	11.36	6.531	A	0.9794
866.1	11.55	14.92	A	0.9794
860.7	11.62	1.92	A	0.9794
859.8	11.63	0.1607	A	0.9794
859.8	11.63	0.168	A	0.9794
837.9	11.93	2.088	A	0.9794
837	11.95	74.79	A	0.9794
832.4	12.01	44.48	A	0.9794
823.8	12.14	9.792	A	0.9794
811.6	12.32	10.01	A	0.9794
808.9	12.36	3.495	A	0.9794
808.5	12.37	16.82	A	0.9794
798	12.53	2.502	A	0.9794
794.6	12.58	15.32	A	0.9794
789.4	12.67	91.24	A	0.9794
786.2	12.72	8.405	A	0.9794
780.1	12.82	52.62	A	0.9794
766.1	13.05	37.27	A	0.9794
761.8	13.13	8.838	A	0.9794
759.5	13.17	11.39	A	0.9794
759	13.18	45.05	A	0.9794
752.9	13.28	36.87	A	0.9794
745.3	13.42	3.271	A	0.9794
730.7	13.69	76.27	A	0.9794
730.5	13.69	26.56	A	0.9794
723.1	13.83	6.397	A	0.9794
715.2	13.98	5.456	A	0.9794
714.9	13.99	0.4469	A	0.9794
711.1	14.06	44.85	A	0.9794
709.2	14.1	5.931	A	0.9794
706.8	14.15	5.428	A	0.9794
700.4	14.28	9.244	A	0.9794
699.5	14.3	61.47	A	0.9794
692.6	14.44	0.6691	A	0.9794
684.9	14.6	1.24	A	0.9794
677.2	14.77	0.3377	A	0.9794
674.1	14.83	2.398	A	0.9794
670.6	14.91	11.16	A	0.9794
666	15.01	0.8379	A	0.9794
648.3	15.42	39.67	A	0.9794
642.7	15.56	0.951	A	0.9794
638.1	15.67	4.338	A	0.9794
623.9	16.03	1.273	A	0.9794
622	16.08	4.793	A	0.9794
619.3	16.15	0.6428	A	0.9794
614.2	16.28	0.9414	A	0.9794
612.6	16.33	36.71	A	0.9794
610.8	16.37	0.1526	A	0.9794
605.1	16.53	3.178	A	0.9794
600.9	16.64	7.89	A	0.9794
594.6	16.82	2.003	A	0.9794
571.8	17.49	6.481	A	0.9794
570.6	17.53	2.062	A	0.9794
552	18.12	1.587	A	0.9794
549.7	18.19	2.394	A	0.9794
544.4	18.37	0.7609	A	0.9794
539.8	18.53	0.5115	A	0.9794
534	18.73	6.786	A	0.9794
525.3	19.04	0.9849	A	0.9794
521.8	19.16	2.162	A	0.9794
518.9	19.27	1.07	A	0.9794
517.2	19.33	2.252	A	0.9794
512.3	19.52	0.0824	A	0.9794
492.2	20.32	0.1929	A	0.9794
487.4	20.52	2.28	A	0.9794
470.2	21.27	0.1768	A	0.9794
466	21.46	0.2988	A	0.9794
457.6	21.85	14.4	A	0.9794
450	22.22	0.16	A	0.9794
439.9	22.73	21.13	A	0.9794
438.4	22.81	0.165	A	0.9794
432.2	23.14	8.908	A	0.9794
426.5	23.44	0.3839	A	0.9794
425.3	23.51	4.292	A	0.9794
418.4	23.9	0.7436	A	0.9794
406.3	24.61	1.153	A	0.9794
403.1	24.81	3.263	A	0.9794
399	25.06	4.145	A	0.9794
387.1	25.83	0.4261	A	0.9794
367.6	27.2	0.213	A	0.9794
358.5	27.89	16.46	A	0.9794
344.4	29.03	1.035	A	0.9794
341	29.33	0.3682	A	0.9794
319.5	31.3	4.544	A	0.9794
315.6	31.69	0.3278	A	0.9794
308.8	32.38	1.65	A	0.9794
293.1	34.12	9.586	A	0.9794
288	34.73	1.231	A	0.9794
274.2	36.46	0.8734	A	0.9794
269.9	37.05	1.103	A	0.9794
261.8	38.2	13.7	A	0.9794
256.9	38.93	2.3	A	0.9794
245.3	40.76	3.008	A	0.9794
234	42.73	1.24	A	0.9794
208.4	48	3.53	A	0.9794
193.6	51.66	7.125	A	0.9794
182.2	54.89	0.9765	A	0.9794
153.5	65.17	1.948	A	0.9794
149.9	66.71	0.7913	A	0.9794
137.3	72.84	0.059	A	0.9794
129.5	77.22	0.1849	A	0.9794
124	80.65	0.0399	A	0.9794
118.6	84.35	0.1911	A	0.9794
112.1	89.21	0.6534	A	0.9794
110.6	90.42	0.7926	A	0.9794
83.17	120.2	3.322	A	0.9794
71.1	140.6	0.9832	A	0.9794
66.13	151.2	0.0286	A	0.9794
57.86	172.8	0.079	A	0.9794
51.51	194.1	0.3153	A	0.9794
38.67	258.6	0.2327	A	0.9794
33.03	302.7	0.0369	A	0.9794
18.38	544	0.0844	A	0.9794
16.72	597.9	0.0465	A	0.9794
7.148	1399	0.0606	A	0.9794
4.244	2356	0.0245	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