NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3121	3.204	12.9	A₁	0.9597
3104	3.222	0.656	B₂	0.9597
3091	3.236	7.39	A₁	0.9597
3090	3.236	10.4	B₂	0.9597
3090	3.237	15.9	A₁	0.9597
3090	3.237	10.6	B₂	0.9597
3089	3.237	5.25	A₁	0.9597
3082	3.245	4.13	A₁	0.9597
3081	3.246	0.367	B₂	0.9597
3077	3.25	0.0107	A₁	0.9597
3077	3.25	0.425	B₂	0.9597
3076	3.251	0.0534	B₂	0.9597
3076	3.251	0.41	A₁	0.9597
3075	3.252	0.0966	B₂	0.9597
3072	3.255	6.42	A₁	0.9597
3072	3.256	1.02	B₂	0.9597
3071	3.257	0.0184	A₁	0.9597
3071	3.257	2.92	B₂	0.9597
3068	3.259	0.001	B₂	0.9597
3068	3.259	0.003	A₁	0.9597
1614	6.195	9.75	A₁	0.9691
1611	6.206	8.06	A₁	0.9691
1604	6.233	49.6	B₂	0.9691
1602	6.243	0.0179	A₁	0.9691
1597	6.262	1.11e+3	B₂	0.9691
1594	6.273	5.33	B₂	0.9691
1592	6.283	272	A₁	0.9691
1589	6.292	10.6	B₂	0.9691
1584	6.314	0.0763	B₂	0.9691
1573	6.357	0.0956	A₁	0.9691
1570	6.368	1.6	B₂	0.9691
1561	6.408	0.611	A₁	0.9691
1550	6.45	39.9	B₂	0.9691
1544	6.477	1.28	A₁	0.9691
1540	6.494	0.0024	A₁	0.9691
1538	6.503	58.5	B₂	0.9691
1522	6.569	157	A₁	0.9691
1518	6.589	46.2	B₂	0.9691
1511	6.617	0.615	A₁	0.9691
1500	6.666	0.01	A₁	0.9691
1495	6.687	52.5	B₂	0.9691
1493	6.697	194	B₂	0.9691
1488	6.721	31.7	A₁	0.9691
1479	6.763	135	B₂	0.9691
1475	6.779	2.87	B₂	0.9691
1465	6.827	0.931	A₁	0.9691
1463	6.835	101	B₂	0.9691
1462	6.842	0.125	A₁	0.9691
1454	6.876	21.8	B₂	0.9691
1445	6.921	31.1	B₂	0.9691
1442	6.934	0.222	A₁	0.9691
1435	6.969	21.9	A₁	0.9691
1432	6.981	104	A₁	0.9691
1432	6.984	0.964	B₂	0.9691
1426	7.011	39.4	A₁	0.9691
1420	7.04	1.38	B₂	0.9691
1419	7.046	5.13	A₁	0.9691
1416	7.06	0.891	B₂	0.9691
1409	7.099	0.105	B₂	0.9691
1403	7.128	0.0458	B₂	0.9691
1401	7.137	28	A₁	0.9691
1396	7.162	0.61	A₁	0.9691
1392	7.183	12.5	A₁	0.9691
1391	7.189	18.8	B₂	0.9691
1390	7.196	15.4	A₁	0.9691
1388	7.206	20.9	A₁	0.9691
1386	7.212	40.8	B₂	0.9691
1380	7.245	30.2	B₂	0.9691
1368	7.312	189	B₂	0.9691
1367	7.315	9.02	A₁	0.9691
1362	7.34	1.58	A₁	0.9691
1357	7.368	50.5	A₁	0.9691
1351	7.404	424	B₂	0.9691
1348	7.421	257	A₁	0.9691
1346	7.427	114	B₂	0.9691
1334	7.497	144	A₁	0.9691
1328	7.53	258	A₁	0.9691
1326	7.544	2.74	B₂	0.9691
1317	7.593	2.23	B₂	0.9691
1308	7.642	201	A₁	0.9691
1289	7.76	11.1	A₁	0.9691
1285	7.78	2.12	B₂	0.9691
1278	7.826	15.7	B₂	0.9691
1275	7.845	11.6	B₂	0.9691
1274	7.85	48.5	A₁	0.9691
1271	7.869	79.1	A₁	0.9691
1258	7.947	54.4	A₁	0.9691
1250	8.001	98.2	B₂	0.9691
1239	8.069	74.5	A₁	0.9691
1215	8.229	17.9	B₂	0.9691
1213	8.244	243	A₁	0.9691
1208	8.282	90.1	B₂	0.9691
1206	8.289	23	A₁	0.9691
1202	8.317	33.8	B₂	0.9691
1196	8.361	136	A₁	0.9691
1188	8.42	36.5	B₂	0.9691
1182	8.461	68.8	A₁	0.9691
1175	8.508	21.2	A₁	0.9691
1167	8.572	0.347	A₁	0.9691
1166	8.578	83.1	B₂	0.9691
1161	8.613	0.117	B₂	0.9691
1150	8.693	0.0311	A₁	0.9691
1147	8.715	13.1	B₂	0.9691
1141	8.762	2.04	A₁	0.9691
1141	8.768	6	B₂	0.9691
1124	8.899	5.07	A₁	0.9691
1099	9.096	2.51	A₁	0.9691
1095	9.135	0.567	B₂	0.9691
1080	9.257	1.5	A₁	0.9794
1075	9.3	9.62	B₂	0.9794
1037	9.647	0.821	B₂	0.9794
1027	9.737	0.912	A₁	0.9794
1021	9.798	0.173	A₁	0.9794
1010	9.901	7.89	B₂	0.9794
991.9	10.08	15.2	B₂	0.9794
983.3	10.17	4.21	B₂	0.9794
982.7	10.18	0	A₂	0.9794
982.4	10.18	0.0609	B₁	0.9794
980.4	10.2	0	A₂	0.9794
978.1	10.22	0.0107	B₁	0.9794
976.7	10.24	0	A₂	0.9794
967.9	10.33	3.52	B₁	0.9794
956.1	10.46	0	A₂	0.9794
939.1	10.65	90.6	B₁	0.9794
938.9	10.65	0	A₂	0.9794
937.8	10.66	23.4	A₁	0.9794
915.1	10.93	1.26	B₂	0.9794
914.3	10.94	44.4	B₁	0.9794
904.6	11.06	0	A₂	0.9794
894	11.19	7.34	B₁	0.9794
891.6	11.22	0	A₂	0.9794
888	11.26	41.4	A₁	0.9794
875.1	11.43	0.126	B₂	0.9794
850.5	11.76	84.6	B₁	0.9794
848.9	11.78	0.577	B₂	0.9794
847.1	11.8	0	A₂	0.9794
846.7	11.81	0.88	A₁	0.9794
834.7	11.98	1.56	B₂	0.9794
827.8	12.08	0.524	B₁	0.9794
820	12.2	7.18	A₁	0.9794
814	12.29	0	A₂	0.9794
802.9	12.45	0	A₂	0.9794
802.1	12.47	3.36	A₁	0.9794
799.3	12.51	20.7	B₁	0.9794
794.9	12.58	4.27	B₁	0.9794
787.1	12.7	0.161	A₁	0.9794
783.9	12.76	0.362	B₂	0.9794
765.4	13.06	1.59	B₂	0.9794
749.7	13.34	0.51	B₂	0.9794
749.1	13.35	0	A₂	0.9794
741.2	13.49	1.41	B₁	0.9794
739.2	13.53	0	A₂	0.9794
733.8	13.63	5.53	A₁	0.9794
733.5	13.63	0.307	B₁	0.9794
732.5	13.65	0	A₂	0.9794
721.4	13.86	0.0199	A₁	0.9794
704.2	14.2	5.42	B₁	0.9794
703.6	14.21	0	A₂	0.9794
703.4	14.22	1.28	B₂	0.9794
697.4	14.34	1.42	B₁	0.9794
690.6	14.48	0	A₂	0.9794
672.7	14.86	0.0014	B₂	0.9794
667.5	14.98	0.0062	A₁	0.9794
666.1	15.01	2.01	B₁	0.9794
662.8	15.09	0.869	B₂	0.9794
651.9	15.34	0	A₂	0.9794
648.6	15.42	0.64	B₂	0.9794
636.3	15.72	0.0084	A₁	0.9794
632.7	15.81	1.67	A₁	0.9794
628.3	15.91	0.282	B₁	0.9794
621.9	16.08	0	A₂	0.9794
616.3	16.23	1.14	A₁	0.9794
610.1	16.39	0	A₂	0.9794
607.4	16.46	0.0993	B₂	0.9794
601.7	16.62	8.2	B₁	0.9794
597.1	16.75	3.66	B₁	0.9794
595.6	16.79	0	A₂	0.9794
591.4	16.91	2.86	A₁	0.9794
591.3	16.91	0	A₂	0.9794
587.7	17.02	0.0553	B₂	0.9794
585.8	17.07	0	A₂	0.9794
575.4	17.38	0.0497	B₁	0.9794
571.7	17.49	0.539	B₂	0.9794
565.4	17.69	0	A₂	0.9794
561.4	17.81	0.293	A₁	0.9794
560.8	17.83	10.2	B₁	0.9794
552.8	18.09	0	A₂	0.9794
550.2	18.18	0.0254	B₁	0.9794
544.6	18.36	0.0328	B₂	0.9794
536.9	18.62	0.122	B₁	0.9794
535.8	18.66	2.13	B₁	0.9794
535.3	18.68	0.229	A₁	0.9794
525.3	19.04	0.254	B₂	0.9794
504.8	19.81	14.6	A₁	0.9794
504.2	19.83	0.117	B₂	0.9794
503.3	19.87	0	A₂	0.9794
496.2	20.15	0.248	B₁	0.9794
483.6	20.68	8.24	A₁	0.9794
482.6	20.72	1.79	B₂	0.9794
475.9	21.01	0.594	B₂	0.9794
470.1	21.27	0.468	B₂	0.9794
461.4	21.67	0	A₂	0.9794
449.3	22.26	1.22	A₁	0.9794
448.5	22.29	0	A₂	0.9794
430.4	23.23	0.0145	B₁	0.9794
415.7	24.06	0.0003	A₁	0.9794
409.7	24.41	0.0517	B₂	0.9794
408.1	24.5	0	A₂	0.9794
397.7	25.14	3.37	B₁	0.9794
395.8	25.26	0.334	B₁	0.9794
393	25.44	0	A₂	0.9794
391.2	25.56	0	A₂	0.9794
379.9	26.32	0.167	B₂	0.9794
365.2	27.38	0	A₂	0.9794
351.6	28.44	2.48	B₂	0.9794
348.3	28.71	0	A₂	0.9794
339.4	29.46	0.353	B₁	0.9794
320.5	31.2	0.659	A₁	0.9794
317.2	31.53	0.0086	B₁	0.9794
311.2	32.13	2.73	A₁	0.9794
300.4	33.29	0.006	B₁	0.9794
300	33.33	0	A₂	0.9794
295.9	33.79	0.0082	A₁	0.9794
272.3	36.73	0	A₂	0.9794
255.9	39.08	0.42	B₁	0.9794
249.3	40.11	0.767	B₁	0.9794
244.7	40.87	7.51	A₁	0.9794
234.8	42.59	0.003	A₁	0.9794
233.6	42.81	0	A₂	0.9794
223	44.85	5.19	B₁	0.9794
221.7	45.11	2.5	B₂	0.9794
219.1	45.63	0.0552	B₂	0.9794
205.4	48.68	0	A₂	0.9794
205	48.78	0.999	B₁	0.9794
174.2	57.4	0	A₂	0.9794
173.2	57.75	1.2	B₁	0.9794
164.5	60.79	0	A₂	0.9794
123.8	80.77	0.272	B₁	0.9794
120.2	83.2	0	A₂	0.9794
109	91.71	0	A₂	0.9794
100.1	99.87	0.0637	B₁	0.9794
68.19	146.7	0	A₂	0.9794
66.72	149.9	0.119	B₁	0.9794
46.29	216	5.89	B₁	0.9794
34.28	291.7	0.311	B₁	0.9794
29.63	337.5	0	A₂	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