NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3103	3.222	0.352	A'	0.9597
3089	3.237	15.6	A'	0.9597
3089	3.238	7.35	A'	0.9597
3088	3.238	9.94	A'	0.9597
3088	3.238	0.99	A'	0.9597
3081	3.246	0.384	A'	0.9597
3078	3.249	0.0751	A'	0.9597
3076	3.251	0.0043	A'	0.9597
3075	3.252	0.388	A'	0.9597
3075	3.252	0.167	A'	0.9597
3075	3.252	0.842	A'	0.9597
3074	3.254	0.94	A'	0.9597
3073	3.254	0.369	A'	0.9597
3072	3.256	2.66	A'	0.9597
3071	3.256	1.69	A'	0.9597
3071	3.256	0.147	A'	0.9597
3070	3.257	2.14	A'	0.9597
3070	3.257	0.119	A'	0.9597
3069	3.258	0.0946	A'	0.9597
1608	6.22	37.5	A'	0.9691
1600	6.25	74.5	A'	0.9691
1594	6.272	197	A'	0.9691
1592	6.28	230	A'	0.9691
1590	6.291	81	A'	0.9691
1583	6.319	18.4	A'	0.9691
1577	6.341	85.3	A'	0.9691
1574	6.354	52.7	A'	0.9691
1569	6.372	229	A'	0.9691
1566	6.387	42.9	A'	0.9691
1561	6.404	2.75	A'	0.9691
1550	6.453	27.4	A'	0.9691
1543	6.48	9.26	A'	0.9691
1528	6.543	36.9	A'	0.9691
1522	6.569	32.4	A'	0.9691
1508	6.63	13.4	A'	0.9691
1502	6.657	84.8	A'	0.9691
1498	6.675	31.4	A'	0.9691
1494	6.694	6.24	A'	0.9691
1481	6.752	26.1	A'	0.9691
1473	6.787	40.3	A'	0.9691
1468	6.812	23.7	A'	0.9691
1461	6.844	9.59	A'	0.9691
1452	6.886	8.98	A'	0.9691
1449	6.9	23.8	A'	0.9691
1448	6.908	12	A'	0.9691
1439	6.951	29.2	A'	0.9691
1436	6.964	64.4	A'	0.9691
1431	6.989	31.1	A'	0.9691
1423	7.029	4.86	A'	0.9691
1419	7.05	5.11	A'	0.9691
1412	7.082	7.52	A'	0.9691
1410	7.092	17.6	A'	0.9691
1405	7.115	4.73	A'	0.9691
1402	7.132	35.3	A'	0.9691
1401	7.14	2.97	A'	0.9691
1394	7.173	80.2	A'	0.9691
1390	7.196	1.61	A'	0.9691
1386	7.214	63.2	A'	0.9691
1378	7.255	6.09	A'	0.9691
1374	7.279	42.8	A'	0.9691
1369	7.306	34.9	A'	0.9691
1367	7.315	30.3	A'	0.9691
1363	7.339	42.1	A'	0.9691
1359	7.36	107	A'	0.9691
1353	7.39	17.8	A'	0.9691
1348	7.418	27.3	A'	0.9691
1334	7.494	142	A'	0.9691
1329	7.523	1.1	A'	0.9691
1318	7.584	25.7	A'	0.9691
1315	7.604	110	A'	0.9691
1310	7.634	4.42	A'	0.9691
1294	7.726	30.5	A'	0.9691
1285	7.784	67.7	A'	0.9691
1284	7.788	0.701	A'	0.9691
1274	7.851	25.7	A'	0.9691
1252	7.99	35.3	A'	0.9691
1237	8.082	25.2	A'	0.9691
1231	8.126	5.53	A'	0.9691
1221	8.193	1.2	A'	0.9691
1209	8.272	54.1	A'	0.9691
1202	8.319	46.5	A'	0.9691
1196	8.362	5.43	A'	0.9691
1194	8.372	58.4	A'	0.9691
1191	8.395	22.9	A'	0.9691
1185	8.438	22	A'	0.9691
1181	8.466	89.1	A'	0.9691
1176	8.504	88.6	A'	0.9691
1172	8.534	34.4	A'	0.9691
1168	8.562	8.73	A'	0.9691
1162	8.604	23	A'	0.9691
1151	8.685	0.736	A'	0.9691
1145	8.732	2.91	A'	0.9691
1120	8.932	15.2	A'	0.9691
1108	9.028	17.9	A'	0.9691
1090	9.172	8.22	A'	0.9691
1081	9.247	2	A'	0.9794
1080	9.256	1.49	A'	0.9691
1071	9.341	1.04	A'	0.9794
1050	9.528	5.62	A'	0.9794
1038	9.637	0.292	A'	0.9794
1002	9.979	0.76	A"	0.9794
986.5	10.14	5.44	A'	0.9794
986.2	10.14	0.0919	A"	0.9794
979.6	10.21	0.0414	A"	0.9794
978.5	10.22	0.13	A"	0.9794
975.8	10.25	2.04	A'	0.9794
971.3	10.3	0	A"	0.9794
966.1	10.35	0.0681	A"	0.9794
955.6	10.46	8.14	A'	0.9794
932.6	10.72	83.9	A"	0.9794
926.7	10.79	51	A"	0.9794
918.9	10.88	0.111	A"	0.9794
914	10.94	1.01	A'	0.9794
913.6	10.95	29.3	A"	0.9794
908.5	11.01	6.36	A'	0.9794
898.7	11.13	0.597	A"	0.9794
888	11.26	5.33	A'	0.9794
886.5	11.28	0.0359	A"	0.9794
872.9	11.46	1.24	A"	0.9794
868.4	11.52	0.212	A'	0.9794
861.4	11.61	2.47	A"	0.9794
850.2	11.76	26.3	A"	0.9794
847.5	11.8	1.14	A'	0.9794
822.3	12.16	1.39	A'	0.9794
812.5	12.31	1.41	A'	0.9794
811.2	12.33	14	A"	0.9794
807.4	12.39	10.3	A"	0.9794
799.7	12.5	5.5	A"	0.9794
796	12.56	3.62	A"	0.9794
790.5	12.65	18.7	A'	0.9794
775.3	12.9	0.145	A'	0.9794
753.8	13.27	0.0075	A'	0.9794
749.1	13.35	0.0024	A"	0.9794
746.7	13.39	2.65	A'	0.9794
744.1	13.44	10.5	A"	0.9794
740.3	13.51	0.526	A"	0.9794
732.9	13.64	0.205	A"	0.9794
721.6	13.86	0.0038	A"	0.9794
720.9	13.87	0.0317	A'	0.9794
715.7	13.97	0.332	A"	0.9794
714.9	13.99	0.519	A'	0.9794
696.9	14.35	0.142	A"	0.9794
693	14.43	4.19	A"	0.9794
687.3	14.55	1.67	A"	0.9794
685.7	14.58	0.0027	A'	0.9794
665.7	15.02	0.479	A'	0.9794
660.7	15.13	0.0183	A"	0.9794
652	15.34	1.51	A'	0.9794
644	15.53	1.23	A'	0.9794
634.9	15.75	4.11	A"	0.9794
633.8	15.78	2	A'	0.9794
622	16.08	0.481	A'	0.9794
609.8	16.4	0.207	A"	0.9794
607.5	16.46	5.92	A"	0.9794
603.1	16.58	4.57	A'	0.9794
599.1	16.69	2.26	A"	0.9794
597.5	16.74	0.712	A"	0.9794
592.9	16.87	4.08	A"	0.9794
592.2	16.89	1.86	A'	0.9794
584.2	17.12	0.617	A'	0.9794
572.6	17.47	0.16	A"	0.9794
570.5	17.53	3.74	A"	0.9794
564.9	17.7	0.143	A"	0.9794
558.2	17.91	3.71	A"	0.9794
558.2	17.91	1.93	A'	0.9794
550.8	18.16	0.113	A"	0.9794
550.2	18.17	0.224	A'	0.9794
547.4	18.27	1.34	A'	0.9794
539.5	18.54	0.375	A"	0.9794
531.7	18.81	2.6	A'	0.9794
528.8	18.91	0.311	A'	0.9794
514.4	19.44	0.279	A"	0.9794
511.2	19.56	4.51	A'	0.9794
495.8	20.17	0.0054	A"	0.9794
492.3	20.31	5.91	A'	0.9794
480.1	20.83	1.99	A'	0.9794
475.4	21.04	0.0243	A"	0.9794
458.5	21.81	0.0002	A"	0.9794
453.7	22.04	0.551	A'	0.9794
449.7	22.24	0.82	A'	0.9794
433.9	23.05	0.0994	A'	0.9794
426.4	23.45	0.0922	A"	0.9794
403.4	24.79	0.0591	A"	0.9794
395.9	25.26	0.935	A"	0.9794
390	25.64	0.371	A"	0.9794
385.2	25.96	1.15	A'	0.9794
380.2	26.3	0.0085	A"	0.9794
368.6	27.13	2.38	A'	0.9794
358.1	27.92	0.0437	A"	0.9794
346.7	28.84	0.0881	A"	0.9794
338.5	29.54	0.723	A'	0.9794
333.5	29.98	3.44	A"	0.9794
331.2	30.19	0.02	A'	0.9794
320.1	31.24	7.2	A'	0.9794
316	31.65	0.17	A"	0.9794
311.4	32.11	2.07	A"	0.9794
294.8	33.92	0.821	A"	0.9794
287.8	34.75	1.69	A'	0.9794
267.4	37.39	0.302	A"	0.9794
253	39.53	0.558	A'	0.9794
241.1	41.48	0.0112	A"	0.9794
228	43.85	2.45	A"	0.9794
224	44.64	2.04	A'	0.9794
213.2	46.9	0.831	A"	0.9794
196.1	51	0.0009	A"	0.9794
178.5	56.01	1.18	A"	0.9794
176.9	56.53	3.25	A'	0.9794
167.7	59.63	0.0181	A"	0.9794
133.9	74.66	0.0022	A"	0.9794
128.9	77.58	0.325	A"	0.9794
115.3	86.72	0.0869	A"	0.9794
80.2	124.7	0.0507	A"	0.9794
70.26	142.3	2.57	A"	0.9794
62.34	160.4	2.89	A"	0.9794
42.02	238	0.24	A"	0.9794
27.52	363.4	1.65	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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