NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3152	3.172	8.18	A	0.9597
3152	3.173	0.588	A	0.9597
3143	3.181	4.41	A	0.9597
3134	3.19	21	A	0.9597
3133	3.191	6.33	A	0.9597
3130	3.195	1.58	A	0.9597
3130	3.195	30.1	A	0.9597
3117	3.208	2.1	A	0.9597
3115	3.211	5.37	A	0.9597
3113	3.212	5.8	A	0.9597
3112	3.213	0.722	A	0.9597
3111	3.215	5.7	A	0.9597
3110	3.216	4.7	A	0.9597
3108	3.218	3.76	A	0.9597
3107	3.218	8.6	A	0.9597
3103	3.223	13.1	A	0.9597
3098	3.228	2.15	A	0.9597
3097	3.229	1.11	A	0.9597
3096	3.23	1.54	A	0.9597
3095	3.231	0.312	A	0.9597
3094	3.232	0.759	A	0.9597
3091	3.235	1.24	A	0.9597
3087	3.239	0.164	A	0.9597
3086	3.24	1	A	0.9597
3086	3.241	1.71	A	0.9597
3085	3.242	0.0382	A	0.9597
1603	6.237	3.46	A	0.9691
1597	6.263	111	A	0.9691
1591	6.284	33.4	A	0.9691
1590	6.29	304	A	0.9691
1582	6.322	270	A	0.9691
1575	6.348	131	A	0.9691
1566	6.387	63.1	A	0.9691
1555	6.432	342	A	0.9691
1550	6.453	207	A	0.9691
1546	6.466	173	A	0.9691
1543	6.48	651	A	0.9691
1540	6.493	20.1	A	0.9691
1528	6.545	185	A	0.9691
1511	6.619	559	A	0.9691
1500	6.667	53.1	A	0.9691
1494	6.692	6.29	A	0.9691
1493	6.7	11	A	0.9691
1485	6.733	4.75	A	0.9691
1477	6.77	21.8	A	0.9691
1473	6.79	49.9	A	0.9691
1465	6.824	497	A	0.9691
1454	6.878	22.6	A	0.9691
1449	6.901	32.8	A	0.9691
1445	6.919	9.72	A	0.9691
1438	6.955	110	A	0.9691
1434	6.972	286	A	0.9691
1432	6.984	136	A	0.9691
1421	7.036	18	A	0.9691
1417	7.056	105	A	0.9691
1407	7.109	115	A	0.9691
1403	7.126	156	A	0.9691
1371	7.296	65.4	A	0.9691
1355	7.377	12.3	A	0.9691
1350	7.41	20.7	A	0.9691
1348	7.42	33	A	0.9691
1344	7.442	53	A	0.9691
1343	7.448	64.8	A	0.9691
1328	7.533	12.1	A	0.9691
1323	7.557	1.2e+3	A	0.9691
1322	7.563	26.4	A	0.9691
1318	7.589	200	A	0.9691
1312	7.621	22.5	A	0.9691
1309	7.638	329	A	0.9691
1300	7.691	96.2	A	0.9691
1298	7.704	434	A	0.9691
1289	7.76	15.1	A	0.9691
1280	7.815	118	A	0.9691
1267	7.892	27.3	A	0.9691
1262	7.921	65.7	A	0.9691
1258	7.952	231	A	0.9691
1250	8.001	127	A	0.9691
1244	8.037	16.7	A	0.9691
1235	8.1	57.2	A	0.9691
1228	8.143	18.7	A	0.9691
1215	8.233	187	A	0.9691
1203	8.311	87.4	A	0.9691
1199	8.34	80	A	0.9691
1193	8.381	98.3	A	0.9691
1181	8.471	84.2	A	0.9691
1178	8.488	10.2	A	0.9691
1175	8.514	26.3	A	0.9691
1168	8.561	277	A	0.9691
1161	8.617	77.8	A	0.9691
1150	8.693	6.2	A	0.9691
1132	8.835	2.87	A	0.9691
1123	8.905	1.31	A	0.9691
1119	8.937	1.03	A	0.9691
1108	9.023	27.6	A	0.9691
1102	9.07	24.2	A	0.9691
1080	9.261	50.5	A	0.9691
1078	9.277	1.23	A	0.9794
1075	9.305	20.1	A	0.9794
1064	9.398	22.8	A	0.9794
1060	9.437	7.23	A	0.9794
1050	9.522	14.2	A	0.9794
1050	9.523	0.693	A	0.9794
1024	9.765	360	A	0.9794
995.7	10.04	0.035	A	0.9794
994.1	10.06	49.9	A	0.9794
993.1	10.07	1.95	A	0.9794
991.5	10.09	14.1	A	0.9794
990.8	10.09	0.81	A	0.9794
989.7	10.1	21.1	A	0.9794
988	10.12	1.37	A	0.9794
982.2	10.18	148	A	0.9794
976.8	10.24	38.4	A	0.9794
972.2	10.29	0.285	A	0.9794
968.1	10.33	0.0421	A	0.9794
949.6	10.53	0.999	A	0.9794
947.3	10.56	0.362	A	0.9794
944.5	10.59	0.722	A	0.9794
939.9	10.64	0.122	A	0.9794
907.4	11.02	6.87	A	0.9794
906.1	11.04	0.0686	A	0.9794
899	11.12	0.278	A	0.9794
868.9	11.51	2.81	A	0.9794
863.7	11.58	0.309	A	0.9794
861.7	11.6	1.92	A	0.9794
859.2	11.64	3.56	A	0.9794
855.7	11.69	0.628	A	0.9794
852.8	11.73	0.191	A	0.9794
850.4	11.76	1.36	A	0.9794
848.2	11.79	39.8	A	0.9794
842.5	11.87	2.18	A	0.9794
808.5	12.37	0.237	A	0.9794
795.1	12.58	117	A	0.9794
794.2	12.59	61.8	A	0.9794
782	12.79	21.4	A	0.9794
773.2	12.93	24.7	A	0.9794
769	13	34.5	A	0.9794
765.2	13.07	1.11	A	0.9794
764.3	13.08	1.33	A	0.9794
756.6	13.22	59.2	A	0.9794
755.4	13.24	101	A	0.9794
751.1	13.31	139	A	0.9794
745.5	13.41	12.9	A	0.9794
741	13.5	6.93	A	0.9794
727.7	13.74	0.254	A	0.9794
713.7	14.01	9.73	A	0.9794
710.6	14.07	0.633	A	0.9794
707.3	14.14	11.2	A	0.9794
705.6	14.17	19.6	A	0.9794
696.9	14.35	0.712	A	0.9794
685.5	14.59	116	A	0.9794
681.3	14.68	11.3	A	0.9794
673.8	14.84	9.35	A	0.9794
671.3	14.9	15.2	A	0.9794
657.3	15.21	59.2	A	0.9794
652.9	15.32	1.4	A	0.9794
642.9	15.55	10.8	A	0.9794
627.5	15.94	1.75	A	0.9794
614.3	16.28	60.3	A	0.9794
608.5	16.44	58.3	A	0.9794
605.9	16.51	32.1	A	0.9794
601.6	16.62	1.96	A	0.9794
599.2	16.69	1.19	A	0.9794
593.5	16.85	1.38	A	0.9794
566.1	17.67	0.235	A	0.9794
557.2	17.95	6.39	A	0.9794
543.9	18.39	13.4	A	0.9794
538.2	18.58	4.62	A	0.9794
522.2	19.15	0.78	A	0.9794
514.9	19.42	0.0691	A	0.9794
507.7	19.7	0.0551	A	0.9794
495.5	20.18	5.74	A	0.9794
491.1	20.36	5.38	A	0.9794
486.7	20.55	4.12	A	0.9794
469.5	21.3	0.465	A	0.9794
458.2	21.82	4.75	A	0.9794
454	22.03	11.4	A	0.9794
450.5	22.2	2.58	A	0.9794
433.4	23.07	0.395	A	0.9794
429.1	23.3	0.717	A	0.9794
421.5	23.72	2.27	A	0.9794
416.6	24	2.96	A	0.9794
409.8	24.4	7.91	A	0.9794
403.5	24.78	8.82	A	0.9794
401.9	24.88	7.69	A	0.9794
384	26.04	46.5	A	0.9794
381.4	26.22	5.26	A	0.9794
378.9	26.39	3.64	A	0.9794
352.1	28.4	8.4	A	0.9794
338.5	29.54	0.36	A	0.9794
322.3	31.03	6.58	A	0.9794
310.4	32.22	1.17	A	0.9794
271.2	36.87	3.63	A	0.9794
267.3	37.42	10.1	A	0.9794
262.9	38.04	0.273	A	0.9794
254.8	39.25	0.0529	A	0.9794
231.7	43.16	14.6	A	0.9794
220.5	45.35	6.05	A	0.9794
195.7	51.1	0.671	A	0.9794
180.7	55.33	6.54	A	0.9794
172.2	58.06	4.17	A	0.9794
149.3	67	0.31	A	0.9794
146.8	68.13	0.508	A	0.9794
138.5	72.18	1.61	A	0.9794
117.2	85.34	1.24	A	0.9794
111.6	89.58	0.907	A	0.9794
108	92.62	1.01	A	0.9794
89.29	112	0.152	A	0.9794
70.57	141.7	0.0521	A	0.9794
59.36	168.5	0.0288	A	0.9794
56.62	176.6	1.17	A	0.9794
48.39	206.7	0.0104	A	0.9794
46.83	213.6	0.549	A	0.9794
33.36	299.8	0.458	A	0.9794
13.89	719.8	0.0779	A	0.9794
10.02	998.2	0.007	A	0.9794
7.071	1414	0.0659	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