NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.172	0.4396	A	0.9597
3151	3.174	12.65	A	0.9597
3151	3.174	2.782	A	0.9597
3143	3.182	7.981	A	0.9597
3136	3.189	13.46	A	0.9597
3133	3.192	8.849	A	0.9597
3130	3.195	70.83	A	0.9597
3128	3.197	25.9	A	0.9597
3117	3.209	6.767	A	0.9597
3115	3.21	10.02	A	0.9597
3115	3.211	1.212	A	0.9597
3114	3.212	11.05	A	0.9597
3110	3.215	0.009	A	0.9597
3110	3.215	9.643	A	0.9597
3108	3.217	0.8804	A	0.9597
3107	3.218	8.4	A	0.9597
3105	3.22	1.447	A	0.9597
3105	3.22	9.111	A	0.9597
3101	3.225	23.92	A	0.9597
3101	3.225	3.529	A	0.9597
3096	3.23	2.548	A	0.9597
3094	3.232	6.303	A	0.9597
3093	3.233	2.474	A	0.9597
3091	3.235	7.304	A	0.9597
3089	3.238	0.5961	A	0.9597
3088	3.239	2.485	A	0.9597
3085	3.242	3.868	A	0.9597
3083	3.243	0.6724	A	0.9597
3083	3.244	0.9757	A	0.9597
3082	3.245	1.314	A	0.9597
1604	6.235	28.18	A	0.9691
1603	6.238	3.679	A	0.9691
1601	6.245	63.65	A	0.9691
1598	6.256	245.3	A	0.9691
1594	6.273	285.2	A	0.9691
1587	6.303	62.83	A	0.9691
1580	6.329	87.2	A	0.9691
1578	6.338	666.7	A	0.9691
1572	6.363	119.6	A	0.9691
1569	6.373	358.9	A	0.9691
1562	6.401	948.5	A	0.9691
1559	6.414	82.12	A	0.9691
1555	6.431	400.7	A	0.9691
1551	6.448	144.8	A	0.9691
1544	6.478	832.8	A	0.9691
1530	6.535	568.4	A	0.9691
1527	6.55	5.704	A	0.9691
1508	6.631	62.59	A	0.9691
1505	6.645	219.9	A	0.9691
1493	6.699	14.28	A	0.9691
1492	6.703	91.2	A	0.9691
1490	6.711	2.644	A	0.9691
1487	6.727	26.34	A	0.9691
1482	6.75	23.35	A	0.9691
1479	6.762	634.4	A	0.9691
1464	6.829	105.1	A	0.9691
1461	6.847	27.19	A	0.9691
1453	6.885	20.45	A	0.9691
1447	6.909	314.8	A	0.9691
1445	6.92	155.5	A	0.9691
1440	6.944	70.49	A	0.9691
1437	6.958	81.31	A	0.9691
1433	6.979	176.9	A	0.9691
1421	7.036	41.38	A	0.9691
1407	7.105	68.6	A	0.9691
1403	7.128	87.26	A	0.9691
1399	7.148	5.12	A	0.9691
1380	7.245	161.1	A	0.9691
1373	7.284	27.94	A	0.9691
1371	7.295	612.9	A	0.9691
1360	7.355	99.79	A	0.9691
1353	7.392	82.17	A	0.9691
1351	7.401	19.59	A	0.9691
1348	7.42	27.74	A	0.9691
1344	7.44	242.7	A	0.9691
1341	7.454	78.94	A	0.9691
1338	7.476	34.58	A	0.9691
1330	7.517	19.08	A	0.9691
1325	7.549	177.9	A	0.9691
1323	7.559	108.4	A	0.9691
1319	7.583	782.5	A	0.9691
1314	7.611	69.79	A	0.9691
1309	7.639	110	A	0.9691
1306	7.655	133.7	A	0.9691
1302	7.683	413.6	A	0.9691
1296	7.714	127.9	A	0.9691
1291	7.744	798.1	A	0.9691
1283	7.792	83.03	A	0.9691
1278	7.827	162.5	A	0.9691
1269	7.881	130	A	0.9691
1262	7.923	93.98	A	0.9691
1261	7.931	52	A	0.9691
1257	7.955	209.3	A	0.9691
1253	7.983	61.74	A	0.9691
1249	8.01	44.08	A	0.9691
1246	8.028	265.4	A	0.9691
1236	8.094	56.96	A	0.9691
1234	8.106	151.1	A	0.9691
1212	8.253	165.9	A	0.9691
1206	8.29	1003	A	0.9691
1201	8.327	37.86	A	0.9691
1198	8.349	8.133	A	0.9691
1190	8.401	290.3	A	0.9691
1186	8.433	253.8	A	0.9691
1179	8.482	67.85	A	0.9691
1170	8.545	396.9	A	0.9691
1163	8.597	0.8436	A	0.9691
1150	8.692	17.68	A	0.9691
1134	8.821	26.06	A	0.9691
1128	8.864	1165	A	0.9691
1123	8.904	607.9	A	0.9691
1118	8.946	404.6	A	0.9691
1109	9.015	11.38	A	0.9691
1107	9.033	229	A	0.9691
1103	9.069	282.9	A	0.9691
1100	9.089	253.1	A	0.9691
1093	9.15	191.3	A	0.9691
1084	9.229	27.02	A	0.9691
1076	9.291	16.22	A	0.9794
1072	9.328	104.1	A	0.9794
1063	9.405	41.63	A	0.9794
1056	9.467	525.4	A	0.9794
1051	9.512	7.171	A	0.9794
1048	9.54	85.51	A	0.9794
1009	9.907	251.4	A	0.9794
994	10.06	21.19	A	0.9794
991.5	10.09	46.01	A	0.9794
990.9	10.09	0.0459	A	0.9794
990.9	10.09	0.2233	A	0.9794
989.5	10.11	6.191	A	0.9794
986.6	10.14	68.36	A	0.9794
984.1	10.16	0.3867	A	0.9794
976.3	10.24	1453	A	0.9794
975	10.26	2.625	A	0.9794
967.6	10.33	0.1593	A	0.9794
966.4	10.35	0.4857	A	0.9794
965.3	10.36	6.243	A	0.9794
949.3	10.53	0.3283	A	0.9794
948.2	10.55	2.093	A	0.9794
942.3	10.61	21.34	A	0.9794
935.4	10.69	0.3447	A	0.9794
928.7	10.77	0.3647	A	0.9794
905.9	11.04	0.1122	A	0.9794
900.1	11.11	0.1178	A	0.9794
893.4	11.19	0.09	A	0.9794
891.3	11.22	0.178	A	0.9794
870.3	11.49	7.681	A	0.9794
864.1	11.57	7.303	A	0.9794
858.1	11.65	0.8928	A	0.9794
854.5	11.7	26.46	A	0.9794
854.2	11.71	13.05	A	0.9794
853.3	11.72	2.09	A	0.9794
848	11.79	1.859	A	0.9794
844	11.85	19.66	A	0.9794
841.3	11.89	23.01	A	0.9794
839.4	11.91	2.631	A	0.9794
816.9	12.24	33.03	A	0.9794
815.6	12.26	2.198	A	0.9794
808.5	12.37	0.1737	A	0.9794
805.9	12.41	5.514	A	0.9794
794.9	12.58	49.35	A	0.9794
788.4	12.68	49.44	A	0.9794
785.6	12.73	84.18	A	0.9794
777.8	12.86	21.9	A	0.9794
767.3	13.03	19.52	A	0.9794
763.9	13.09	26.69	A	0.9794
762.2	13.12	51.89	A	0.9794
751	13.32	36.12	A	0.9794
747.9	13.37	7.901	A	0.9794
743.3	13.45	28	A	0.9794
740.1	13.51	234.1	A	0.9794
733	13.64	2.344	A	0.9794
727.9	13.74	745.6	A	0.9794
724.4	13.8	4.894	A	0.9794
718.8	13.91	5.165	A	0.9794
713.6	14.01	21.5	A	0.9794
710.4	14.08	3.936	A	0.9794
707.6	14.13	1.943	A	0.9794
700.4	14.28	50.44	A	0.9794
697	14.35	53.36	A	0.9794
695.5	14.38	16.68	A	0.9794
693.9	14.41	0.6554	A	0.9794
684.6	14.61	0.5477	A	0.9794
678.4	14.74	7.534	A	0.9794
667.2	14.99	0.8648	A	0.9794
665.4	15.03	0.4573	A	0.9794
655	15.27	45.97	A	0.9794
647.9	15.43	328.9	A	0.9794
629.8	15.88	2.488	A	0.9794
622.6	16.06	44.21	A	0.9794
617.1	16.2	47.87	A	0.9794
611.5	16.35	1.192	A	0.9794
609.3	16.41	3.034	A	0.9794
608.2	16.44	131.1	A	0.9794
604.2	16.55	2.167	A	0.9794
600.8	16.64	6.882	A	0.9794
595.2	16.8	0.2024	A	0.9794
590.1	16.95	575.1	A	0.9794
578	17.3	0.1519	A	0.9794
553.3	18.07	14.32	A	0.9794
546.8	18.29	38.39	A	0.9794
540.2	18.51	4.049	A	0.9794
538.3	18.58	5.917	A	0.9794
530.7	18.84	0.1495	A	0.9794
521.5	19.18	60.64	A	0.9794
519.9	19.23	7.362	A	0.9794
509.7	19.62	2.563	A	0.9794
504.1	19.84	0.6453	A	0.9794
500.5	19.98	3.85	A	0.9794
490.1	20.4	2.209	A	0.9794
489.4	20.43	0.9825	A	0.9794
470.8	21.24	0.7316	A	0.9794
469	21.32	1.039	A	0.9794
460.6	21.71	2.296	A	0.9794
455.1	21.97	0.0151	A	0.9794
442.1	22.62	7.726	A	0.9794
435.3	22.97	53.25	A	0.9794
435	22.99	34.45	A	0.9794
429.9	23.26	12.86	A	0.9794
419	23.87	5.63	A	0.9794
416.8	23.99	1.491	A	0.9794
410.5	24.36	4.372	A	0.9794
409.2	24.44	4.484	A	0.9794
408.7	24.47	3.528	A	0.9794
394.3	25.36	5.051	A	0.9794
389.9	25.65	3.262	A	0.9794
373.5	26.77	394.7	A	0.9794
361.6	27.66	205.5	A	0.9794
352	28.41	16.68	A	0.9794
333.8	29.96	1.346	A	0.9794
331.5	30.17	7.016	A	0.9794
310.2	32.24	0.8344	A	0.9794
304.5	32.84	20.31	A	0.9794
297.2	33.65	0.2771	A	0.9794
286.9	34.85	7.574	A	0.9794
284	35.22	1.676	A	0.9794
262.2	38.14	11.78	A	0.9794
256.9	38.92	0.1594	A	0.9794
231.8	43.14	1.394	A	0.9794
227.3	44	1.836	A	0.9794
216.9	46.11	116.2	A	0.9794
201.2	49.7	9.215	A	0.9794
185.6	53.89	0.3826	A	0.9794
176	56.83	16.58	A	0.9794
166.9	59.93	25.24	A	0.9794
139.7	71.6	0.5798	A	0.9794
133.4	74.94	1.558	A	0.9794
123.5	80.97	0.6133	A	0.9794
122.2	81.83	1.266	A	0.9794
116.9	85.55	15.38	A	0.9794
111.4	89.74	1.779	A	0.9794
103.8	96.35	1.039	A	0.9794
88.19	113.4	0.2088	A	0.9794
74.61	134	2.663	A	0.9794
67.69	147.7	0.1135	A	0.9794
63.57	157.3	0.2713	A	0.9794
58.26	171.6	0.0757	A	0.9794
42.2	236.9	0.1128	A	0.9794
34.11	293.2	0.045	A	0.9794
24.88	402	0.0551	A	0.9794
15.44	647.5	0.0037	A	0.9794
11.92	838.9	0.0468	A	0.9794
6.764	1478	0.3125	A	0.9794
5.144	1944	0.0307	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