NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3099	3.227	24.2	A'	0.9597
3078	3.249	5.49	A'	0.9597
3076	3.251	59	A'	0.9597
3076	3.251	123	A'	0.9597
3068	3.259	48.2	A'	0.9597
3067	3.26	55.2	A'	0.9597
3060	3.267	23	A'	0.9597
3060	3.268	15.6	A'	0.9597
3056	3.272	4.84	A'	0.9597
3054	3.275	20.4	A'	0.9597
3053	3.276	2.78	A'	0.9597
3052	3.276	9.83	A'	0.9597
3051	3.278	2.51	A'	0.9597
3050	3.279	8.74	A'	0.9597
3049	3.279	6.77	A'	0.9597
3048	3.281	4.47	A'	0.9597
3047	3.282	0.275	A'	0.9597
3047	3.282	7.15	A'	0.9597
1631	6.132	1.34	A'	0.9691
1630	6.136	10.5	A'	0.9691
1619	6.178	0.401	A'	0.9691
1605	6.23	0.52	A'	0.9691
1597	6.26	3.37	A'	0.9691
1588	6.297	17.9	A'	0.9691
1582	6.322	2.76	A'	0.9691
1578	6.338	3.22	A'	0.9691
1571	6.367	3.25	A'	0.9691
1564	6.392	3.24	A'	0.9691
1557	6.422	14.5	A'	0.9691
1543	6.48	1.3	A'	0.9691
1509	6.626	3.58	A'	0.9691
1497	6.682	0.671	A'	0.9691
1483	6.745	11.2	A'	0.9691
1479	6.759	0.0443	A'	0.9691
1468	6.81	2.99	A'	0.9691
1458	6.858	0.168	A'	0.9691
1454	6.879	8.15	A'	0.9691
1448	6.907	36.5	A'	0.9691
1440	6.945	0.309	A'	0.9691
1427	7.009	16.2	A'	0.9691
1423	7.025	6.2	A'	0.9691
1413	7.077	1.86	A'	0.9691
1404	7.124	0.915	A'	0.9691
1399	7.147	2.53	A'	0.9691
1398	7.154	0.67	A'	0.9691
1384	7.223	4.94	A'	0.9691
1377	7.261	3.5	A'	0.9691
1374	7.28	0.101	A'	0.9691
1367	7.316	1.07	A'	0.9691
1358	7.365	0.328	A'	0.9691
1344	7.442	0.138	A'	0.9691
1339	7.47	0.293	A'	0.9691
1334	7.496	6.95	A'	0.9691
1323	7.561	4.98	A'	0.9691
1319	7.58	5.07	A'	0.9691
1298	7.705	1.36	A'	0.9691
1281	7.808	2.18	A'	0.9691
1271	7.869	3.27	A'	0.9691
1264	7.913	0.167	A'	0.9691
1246	8.023	2.16	A'	0.9691
1236	8.088	1.89	A'	0.9691
1225	8.164	5.32	A'	0.9691
1218	8.211	5.4	A'	0.9691
1209	8.272	0.547	A'	0.9691
1186	8.434	2.01	A'	0.9691
1185	8.442	5.19	A'	0.9691
1182	8.457	3	A'	0.9691
1175	8.51	5.97	A'	0.9691
1174	8.518	0.475	A'	0.9691
1160	8.621	7.94	A'	0.9691
1151	8.685	0.263	A'	0.9691
1140	8.77	1.12	A'	0.9691
1132	8.837	1.92	A'	0.9691
1103	9.065	0.0921	A'	0.9691
1078	9.273	0.0553	A'	0.9691
1078	9.273	2.41	A'	0.9794
1076	9.293	2.79	A'	0.9794
1060	9.432	0.0747	A'	0.9794
1034	9.667	1.84	A'	0.9794
1006	9.942	0.592	A'	0.9794
982.3	10.18	0.769	A'	0.9794
962.2	10.39	1.79	A'	0.9794
960.2	10.41	0.343	A"	0.9794
957.1	10.45	0.189	A"	0.9794
952.8	10.5	1.07	A"	0.9794
949.9	10.53	0.645	A"	0.9794
932.9	10.72	0.0373	A"	0.9794
921.2	10.86	9.81	A'	0.9794
897.2	11.15	16.4	A"	0.9794
891.6	11.22	15.6	A"	0.9794
884.8	11.3	59.1	A"	0.9794
884	11.31	0.0874	A'	0.9794
882.3	11.33	1.83	A'	0.9794
877.1	11.4	40.8	A"	0.9794
868.7	11.51	1.57	A"	0.9794
860.9	11.62	16.7	A"	0.9794
836.3	11.96	0.579	A"	0.9794
827.1	12.09	7.71	A"	0.9794
820.6	12.19	0.202	A'	0.9794
818.5	12.22	21.2	A"	0.9794
807.4	12.38	1.84	A"	0.9794
791.2	12.64	11.4	A"	0.9794
788	12.69	0.46	A'	0.9794
787.8	12.69	5.17	A"	0.9794
782.8	12.78	0.982	A"	0.9794
775.8	12.89	6.84	A'	0.9794
763	13.11	2.94	A"	0.9794
761.8	13.13	0.0883	A'	0.9794
756.2	13.22	6.36	A"	0.9794
752.2	13.29	11.7	A"	0.9794
741.9	13.48	1.14	A'	0.9794
739.4	13.52	7.16	A"	0.9794
720.6	13.88	0.0897	A'	0.9794
719.6	13.9	2.75	A"	0.9794
698.9	14.31	2	A'	0.9794
693.4	14.42	0.0917	A"	0.9794
680.6	14.69	5.94	A"	0.9794
667.4	14.98	0.0261	A"	0.9794
664.5	15.05	3.41	A'	0.9794
653.7	15.3	0.578	A"	0.9794
637.7	15.68	4.72	A'	0.9794
634.8	15.75	0.131	A"	0.9794
599.5	16.68	3.18	A'	0.9794
598.6	16.7	0.0017	A"	0.9794
586.8	17.04	2.27	A'	0.9794
585.6	17.08	6.09	A'	0.9794
578.1	17.3	4.57	A"	0.9794
559.6	17.87	1.86	A'	0.9794
551.8	18.12	2.11	A"	0.9794
542.6	18.43	0.64	A'	0.9794
536.8	18.63	0.0125	A"	0.9794
534	18.73	0.564	A'	0.9794
525.8	19.02	0.445	A"	0.9794
522.8	19.13	2.94	A'	0.9794
514	19.45	0.087	A"	0.9794
509.6	19.62	0.495	A'	0.9794
499	20.04	0.538	A"	0.9794
486.3	20.56	0.618	A"	0.9794
486	20.58	1.05	A'	0.9794
483.9	20.67	0.582	A'	0.9794
459.2	21.78	0.153	A"	0.9794
457.6	21.85	3.05	A'	0.9794
429.5	23.28	1.68	A'	0.9794
425.7	23.49	1.64	A'	0.9794
387	25.84	0.0227	A"	0.9794
382	26.18	1.65	A'	0.9794
370.7	26.98	0.148	A"	0.9794
364.4	27.44	0.0634	A"	0.9794
351.1	28.48	1.52	A'	0.9794
343.3	29.13	0.0847	A"	0.9794
329.7	30.33	3.75	A'	0.9794
301.8	33.14	0.0062	A"	0.9794
288.4	34.68	0.0119	A"	0.9794
267.3	37.41	0.0035	A"	0.9794
246.3	40.6	0.876	A'	0.9794
239.5	41.75	1.6	A"	0.9794
210.8	47.44	0.675	A"	0.9794
208.5	47.96	1.67	A'	0.9794
196.7	50.84	0.267	A"	0.9794
186.7	53.56	0.64	A"	0.9794
180.4	55.43	2.57	A"	0.9794
130	76.93	0.866	A"	0.9794
118.6	84.33	1.47	A'	0.9794
116.8	85.59	0.0768	A"	0.9794
89.23	112.1	0.408	A"	0.9794
62.24	160.7	0.0521	A"	0.9794
36.35	275.1	0.015	A"	0.9794
26.14	382.6	0.157	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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