NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3147	3.177	31.09	A	0.9597
3145	3.18	40.3	A	0.9597
3143	3.182	25.46	A	0.9597
3142	3.183	7.115	A	0.9597
3129	3.196	14.3	A	0.9597
3121	3.204	116.1	A	0.9597
3121	3.205	24.84	A	0.9597
3118	3.207	109.1	A	0.9597
3114	3.211	2.984	A	0.9597
3109	3.216	10.24	A	0.9597
3106	3.219	33	A	0.9597
3104	3.222	1.044	A	0.9597
3102	3.224	6.812	A	0.9597
3100	3.226	24.07	A	0.9597
3099	3.227	7.058	A	0.9597
3099	3.227	16.26	A	0.9597
3097	3.229	11.25	A	0.9597
3096	3.23	8.973	A	0.9597
3095	3.231	35.44	A	0.9597
3092	3.235	7.241	A	0.9597
3087	3.24	11.68	A	0.9597
3085	3.242	46.29	A	0.9597
3084	3.243	12.47	A	0.9597
3082	3.244	37.91	A	0.9597
3081	3.246	20.13	A	0.9597
3080	3.247	8.658	A	0.9597
3075	3.252	8.263	A	0.9597
3074	3.253	3.217	A	0.9597
3073	3.255	3.674	A	0.9597
3072	3.255	0.6138	A	0.9597
3070	3.257	0.6013	A	0.9597
3067	3.26	0.114	A	0.9597
1615	6.192	7.802	A	0.9691
1612	6.202	10.26	A	0.9691
1611	6.209	1.388	A	0.9691
1607	6.224	78.09	A	0.9691
1605	6.231	38.78	A	0.9691
1596	6.267	572.1	A	0.9691
1592	6.281	66.29	A	0.9691
1579	6.332	36.48	A	0.9691
1578	6.337	490.5	A	0.9691
1575	6.35	632.9	A	0.9691
1573	6.356	41.6	A	0.9691
1569	6.373	1042	A	0.9691
1564	6.395	366.3	A	0.9691
1560	6.408	445.3	A	0.9691
1556	6.425	442.5	A	0.9691
1552	6.444	1200	A	0.9691
1539	6.498	93.73	A	0.9691
1523	6.564	41.71	A	0.9691
1509	6.628	65.47	A	0.9691
1507	6.637	115.8	A	0.9691
1500	6.667	82.88	A	0.9691
1495	6.691	72.11	A	0.9691
1491	6.706	92.73	A	0.9691
1488	6.719	34.47	A	0.9691
1478	6.768	161.5	A	0.9691
1471	6.797	17.45	A	0.9691
1462	6.841	116.6	A	0.9691
1453	6.88	33.76	A	0.9691
1451	6.891	19.01	A	0.9691
1449	6.903	208.6	A	0.9691
1444	6.925	216.2	A	0.9691
1440	6.945	241.9	A	0.9691
1435	6.967	13.01	A	0.9691
1432	6.983	408.9	A	0.9691
1425	7.02	0.3026	A	0.9691
1409	7.096	45.07	A	0.9691
1408	7.101	179.8	A	0.9691
1403	7.125	120.5	A	0.9691
1400	7.141	902.6	A	0.9691
1374	7.276	136.4	A	0.9691
1352	7.399	139.3	A	0.9691
1348	7.416	17.51	A	0.9691
1342	7.449	7.897	A	0.9691
1341	7.456	12.14	A	0.9691
1340	7.464	62.23	A	0.9691
1335	7.489	846.2	A	0.9691
1330	7.517	380.9	A	0.9691
1326	7.541	29.49	A	0.9691
1321	7.568	44.82	A	0.9691
1319	7.584	128.8	A	0.9691
1317	7.591	144.1	A	0.9691
1313	7.616	114.1	A	0.9691
1308	7.643	131	A	0.9691
1305	7.664	172.4	A	0.9691
1300	7.69	22.21	A	0.9691
1296	7.715	316.5	A	0.9691
1290	7.751	33.08	A	0.9691
1284	7.787	78.18	A	0.9691
1275	7.842	57.49	A	0.9691
1270	7.877	22.54	A	0.9691
1263	7.921	769.5	A	0.9691
1256	7.964	257.4	A	0.9691
1253	7.98	419.8	A	0.9691
1243	8.048	243.3	A	0.9691
1240	8.063	181	A	0.9691
1238	8.079	262.1	A	0.9691
1233	8.111	1858	A	0.9691
1220	8.194	614.4	A	0.9691
1216	8.226	21.46	A	0.9691
1207	8.287	44.54	A	0.9691
1204	8.303	70.82	A	0.9691
1197	8.352	166.2	A	0.9691
1194	8.372	10.76	A	0.9691
1184	8.448	19.74	A	0.9691
1177	8.496	509.1	A	0.9691
1175	8.511	154.3	A	0.9691
1173	8.528	7.601	A	0.9691
1172	8.534	64.84	A	0.9691
1162	8.603	45.43	A	0.9691
1147	8.716	4.819	A	0.9691
1132	8.83	1.591	A	0.9691
1124	8.896	24.33	A	0.9691
1120	8.93	9.557	A	0.9691
1116	8.961	88.52	A	0.9691
1109	9.019	1.024	A	0.9691
1107	9.033	279.2	A	0.9691
1089	9.179	11.04	A	0.9691
1085	9.215	11.68	A	0.9794
1075	9.305	32.55	A	0.9794
1072	9.327	21.02	A	0.9794
1069	9.354	8.448	A	0.9794
1068	9.366	17.72	A	0.9794
1064	9.401	0.7641	A	0.9794
1059	9.447	6.636	A	0.9794
1055	9.477	2.184	A	0.9794
1030	9.705	10.7	A	0.9794
1002	9.98	169.6	A	0.9794
1001	9.993	26.42	A	0.9794
998.3	10.02	11.53	A	0.9794
993.8	10.06	3.094	A	0.9794
990.7	10.09	0.6699	A	0.9794
983.1	10.17	68.89	A	0.9794
976	10.25	0.0896	A	0.9794
975.7	10.25	0.0166	A	0.9794
972.9	10.28	0.0351	A	0.9794
972.5	10.28	0.0721	A	0.9794
966	10.35	0.1118	A	0.9794
957.4	10.45	0.0938	A	0.9794
953.3	10.49	0.2162	A	0.9794
933.6	10.71	1.798	A	0.9794
929.5	10.76	0.3164	A	0.9794
928.4	10.77	0.0164	A	0.9794
927.5	10.78	0.8402	A	0.9794
922.2	10.84	24.65	A	0.9794
918.1	10.89	0.1428	A	0.9794
892.1	11.21	0.0387	A	0.9794
884.9	11.3	0.9389	A	0.9794
867.7	11.53	7.167	A	0.9794
862.7	11.59	6.317	A	0.9794
862.1	11.6	9.211	A	0.9794
857.6	11.66	0.8965	A	0.9794
854.8	11.7	0.5162	A	0.9794
854.4	11.7	1.166	A	0.9794
851.7	11.74	2.956	A	0.9794
848.8	11.78	5.16	A	0.9794
846.8	11.81	1.117	A	0.9794
842.2	11.87	69.37	A	0.9794
838.5	11.93	19.21	A	0.9794
832.4	12.01	24.24	A	0.9794
821.5	12.17	3.569	A	0.9794
813.5	12.29	0.3745	A	0.9794
803.3	12.45	32.2	A	0.9794
792.5	12.62	22.52	A	0.9794
782.9	12.77	14.14	A	0.9794
776.9	12.87	8.465	A	0.9794
772.5	12.95	0.1943	A	0.9794
770.2	12.98	167.7	A	0.9794
765.9	13.06	10.09	A	0.9794
759.7	13.16	1.273	A	0.9794
758.1	13.19	38.13	A	0.9794
757.2	13.21	2.854	A	0.9794
755.4	13.24	107.7	A	0.9794
754.8	13.25	57.48	A	0.9794
746.9	13.39	7.707	A	0.9794
742.5	13.47	0.6036	A	0.9794
741.2	13.49	2.099	A	0.9794
726.9	13.76	8.076	A	0.9794
716.6	13.95	73.11	A	0.9794
714.8	13.99	168.4	A	0.9794
713.2	14.02	30.7	A	0.9794
708.8	14.11	24.64	A	0.9794
705.5	14.17	11.78	A	0.9794
703.6	14.21	6.781	A	0.9794
699.8	14.29	0.4674	A	0.9794
691.3	14.47	60.75	A	0.9794
689.6	14.5	12.45	A	0.9794
685.4	14.59	3.213	A	0.9794
677.7	14.76	10.56	A	0.9794
661.6	15.11	6.213	A	0.9794
658	15.2	7.515	A	0.9794
651.8	15.34	43.87	A	0.9794
648.8	15.41	154.1	A	0.9794
642.7	15.56	28.59	A	0.9794
625	16	154.2	A	0.9794
620	16.13	9.043	A	0.9794
618.5	16.17	4.102	A	0.9794
614.7	16.27	219.5	A	0.9794
606.8	16.48	3.782	A	0.9794
605.9	16.51	4.138	A	0.9794
598.8	16.7	1.769	A	0.9794
591.6	16.9	1.32	A	0.9794
579.4	17.26	0.4552	A	0.9794
562.5	17.78	5.662	A	0.9794
551.9	18.12	0.7369	A	0.9794
547.8	18.26	0.0335	A	0.9794
543.2	18.41	1.019	A	0.9794
541.2	18.48	0.7878	A	0.9794
535	18.69	0.5309	A	0.9794
524.8	19.05	16.01	A	0.9794
522.8	19.13	3.714	A	0.9794
501.5	19.94	1.669	A	0.9794
490.9	20.37	2.018	A	0.9794
483.5	20.68	12.71	A	0.9794
482.2	20.74	1.204	A	0.9794
476.9	20.97	2.079	A	0.9794
463.4	21.58	1.196	A	0.9794
461.8	21.66	1.171	A	0.9794
452.6	22.1	2.124	A	0.9794
441	22.68	0.0602	A	0.9794
439.3	22.76	0.9902	A	0.9794
428.2	23.35	4.715	A	0.9794
424.1	23.58	0.6801	A	0.9794
419.9	23.81	5.347	A	0.9794
414.6	24.12	3.376	A	0.9794
408.1	24.51	4.567	A	0.9794
406.5	24.6	5.766	A	0.9794
406.1	24.63	9.269	A	0.9794
402.4	24.85	11.82	A	0.9794
393.5	25.41	0.5621	A	0.9794
390.8	25.59	7.462	A	0.9794
368	27.17	1.36	A	0.9794
353.9	28.26	1.253	A	0.9794
347.8	28.75	18.19	A	0.9794
329.3	30.37	2.397	A	0.9794
318.4	31.4	2.736	A	0.9794
314.9	31.76	19.42	A	0.9794
273.6	36.55	7.816	A	0.9794
270.3	36.99	2.781	A	0.9794
270.2	37.01	8.152	A	0.9794
268.2	37.28	0.4955	A	0.9794
240.1	41.65	1.647	A	0.9794
224.2	44.61	0.3408	A	0.9794
215.3	46.45	1.044	A	0.9794
199.2	50.2	7.236	A	0.9794
195.3	51.21	3.843	A	0.9794
180.2	55.51	1.105	A	0.9794
162.3	61.61	0.9632	A	0.9794
152	65.78	5.655	A	0.9794
151.2	66.15	4.071	A	0.9794
144.6	69.15	2.179	A	0.9794
134.7	74.24	0.8416	A	0.9794
125.8	79.47	2.849	A	0.9794
111.8	89.41	2.22	A	0.9794
103	97.07	0.0668	A	0.9794
102.1	97.96	0.0557	A	0.9794
76.65	130.5	0.2053	A	0.9794
75.79	131.9	0.1466	A	0.9794
71.41	140	0.0569	A	0.9794
66.65	150	0.0275	A	0.9794
57.48	174	0.0766	A	0.9794
49.65	201.4	0.272	A	0.9794
39.61	252.5	0.4091	A	0.9794
33.92	294.8	0.2892	A	0.9794
27.33	366	0.1032	A	0.9794
13.95	716.9	0.0065	A	0.9794
10.68	936.4	0.0351	A	0.9794
6.874	1455	0.0107	A	0.9794
5.135	1947	0.0449	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