NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.172	0.0683	A₁	0.9597
3153	3.172	111.1	B₁	0.9597
3151	3.173	13.73	B₂	0.9597
3151	3.174	0	A₂	0.9597
3134	3.191	12.26	B₁	0.9597
3134	3.191	0.1611	A₁	0.9597
3117	3.208	0.6123	B₂	0.9597
3117	3.208	0.0197	A₁	0.9597
3114	3.211	0	A₂	0.9597
3114	3.212	1.755	B₁	0.9597
3114	3.212	3.226	B₂	0.9597
3113	3.212	0	A₂	0.9597
3107	3.219	0.0006	A₁	0.9597
3107	3.219	21.72	B₁	0.9597
3107	3.219	20.52	B₂	0.9597
3106	3.219	0	A₂	0.9597
3097	3.229	0.0497	A₁	0.9597
3097	3.229	16.39	B₁	0.9597
3096	3.23	0.5228	B₂	0.9597
3096	3.23	0	A₂	0.9597
3092	3.234	0.0142	A₁	0.9597
3092	3.234	0.2296	B₂	0.9597
3086	3.24	12.89	B₁	0.9597
3086	3.24	0.0052	A₁	0.9597
3086	3.241	0	A₂	0.9597
3086	3.241	0.015	B₂	0.9597
1754	5.702	2.259e+4	B₁	0.9097
1719	5.819	129.2	B₂	0.9097
1594	6.272	0.0359	A₁	0.9691
1594	6.275	0	A₂	0.9691
1592	6.28	11.72	B₂	0.9691
1581	6.326	0	A₂	0.9691
1566	6.385	1.823	B₂	0.9691
1554	6.433	0	A₂	0.9691
1549	6.454	0.0016	A₁	0.9691
1548	6.46	71.89	B₁	0.9691
1542	6.484	338.7	B₁	0.9691
1538	6.502	0.0086	A₁	0.9691
1532	6.526	97.65	B₂	0.9691
1520	6.577	371.7	B₁	0.9691
1520	6.581	0.0448	A₁	0.9691
1502	6.659	0	A₂	0.9691
1496	6.686	13.73	B₂	0.9691
1486	6.727	0.3293	A₁	0.9691
1485	6.734	0	A₂	0.9691
1483	6.742	10.29	B₁	0.9691
1471	6.799	0	A₂	0.9691
1461	6.847	0.4128	B₂	0.9691
1459	6.856	0.2783	A₁	0.9691
1448	6.906	458.5	B₁	0.9691
1444	6.927	0	A₂	0.9691
1436	6.963	52.1	B₂	0.9691
1433	6.977	396.5	B₁	0.9691
1431	6.988	0.5868	A₁	0.9691
1427	7.006	43.5	B₁	0.9691
1405	7.116	0.2785	A₁	0.9691
1400	7.144	0	A₂	0.9691
1366	7.322	184.7	B₂	0.9691
1361	7.347	380.6	B₁	0.9691
1348	7.419	0	A₂	0.9691
1348	7.421	0.0074	A₁	0.9691
1343	7.446	86.42	B₁	0.9691
1338	7.473	0.4965	A₁	0.9691
1337	7.48	6.676	B₂	0.9691
1329	7.527	3137	B₁	0.9691
1323	7.557	21.19	B₂	0.9691
1317	7.591	0	A₂	0.9691
1311	7.626	100.5	B₁	0.9691
1308	7.648	1.621	A₁	0.9691
1306	7.655	0	A₂	0.9691
1300	7.695	2.807	B₂	0.9691
1297	7.711	0.2938	A₁	0.9691
1288	7.764	0	A₂	0.9691
1286	7.776	4.469	B₁	0.9691
1265	7.903	5.158	B₂	0.9691
1262	7.922	0	A₂	0.9691
1262	7.925	0.4897	A₁	0.9691
1257	7.954	292.5	B₁	0.9691
1244	8.04	2.772	A₁	0.9691
1235	8.097	60	B₁	0.9691
1222	8.183	0.4515	A₁	0.9691
1212	8.251	0	A₂	0.9691
1201	8.326	6.146	B₂	0.9691
1193	8.379	31.82	B₁	0.9691
1182	8.46	0	A₂	0.9691
1180	8.477	11.72	B₁	0.9691
1179	8.484	0.4766	A₁	0.9691
1176	8.505	10.89	B₂	0.9691
1165	8.587	0	A₂	0.9691
1137	8.798	2.808	B₂	0.9691
1134	8.818	0	A₂	0.9691
1121	8.919	1.408	B₂	0.9691
1109	9.014	0.2187	A₁	0.9691
1107	9.03	0.4199	B₁	0.9691
1106	9.038	0	A₁	0.9691
1089	9.184	110.7	B₁	0.9691
1080	9.257	0	A₂	0.9691
1069	9.357	61.14	B₁	0.9794
1068	9.364	0.1294	A₁	0.9794
1064	9.399	0.1286	A₁	0.9794
1058	9.45	0.3035	B₂	0.9794
1057	9.462	0	A₂	0.9794
1036	9.654	15.85	B₁	0.9794
999	10.01	18.35	B₂	0.9794
997.1	10.03	0.0716	A₁	0.9794
992	10.08	0.007	B₁	0.9794
992	10.08	0.0021	A₁	0.9794
991.9	10.08	0	A₂	0.9794
990.5	10.1	9.483	B₂	0.9794
986.7	10.14	0.4995	B₂	0.9794
986.6	10.14	0	A₂	0.9794
985.5	10.15	38.52	B₂	0.9794
974.4	10.26	0.0793	B₂	0.9794
973.3	10.27	0.004	A₁	0.9794
948.2	10.55	0.0101	B₁	0.9794
948	10.55	2.029	A₁	0.9794
937.7	10.66	0	A₂	0.9794
937.5	10.67	0.0232	B₂	0.9794
923.6	10.83	0	A₂	0.9794
904.7	11.05	0	A₂	0.9794
903.5	11.07	0.086	B₁	0.9794
861.8	11.6	12.54	A₁	0.9794
860.9	11.62	0.0238	B₁	0.9794
858.4	11.65	0.0286	B₂	0.9794
857.8	11.66	0	A₂	0.9794
849.4	11.77	0.0055	B₂	0.9794
848.6	11.78	0.1948	B₂	0.9794
845.6	11.83	0	A₂	0.9794
842.1	11.88	37.02	A₁	0.9794
841.8	11.88	6.475	B₁	0.9794
832.8	12.01	95.99	B₁	0.9794
808.1	12.38	0.111	B₂	0.9794
797.1	12.55	47.54	A₁	0.9794
784.6	12.75	2.003	A₁	0.9794
777.7	12.86	286.2	B₁	0.9794
769.8	12.99	0	A₂	0.9794
769.5	13	0.1308	B₂	0.9794
762.9	13.11	0.0021	A₁	0.9794
755.4	13.24	0	A₂	0.9794
754.5	13.25	0.0008	B₂	0.9794
753.8	13.27	189.3	A₁	0.9794
753.6	13.27	1.509	B₁	0.9794
735.5	13.6	0.3892	B₂	0.9794
719.5	13.9	0	A₂	0.9794
711.9	14.05	0.0124	B₁	0.9794
711.9	14.05	8.121	A₁	0.9794
709.1	14.1	0	A₂	0.9794
701.9	14.25	0.3273	A₁	0.9794
698	14.33	197.4	B₁	0.9794
694.7	14.39	0.1513	B₂	0.9794
685.7	14.58	16.85	A₁	0.9794
677.8	14.75	0	A₂	0.9794
664.6	15.05	0	A₂	0.9794
663.9	15.06	15.75	B₂	0.9794
659.9	15.15	0.0011	B₂	0.9794
645.1	15.5	0.0018	A₁	0.9794
633.5	15.79	0.0277	B₂	0.9794
612.8	16.32	8.78	B₂	0.9794
612.3	16.33	20	B₁	0.9794
609.2	16.41	0	A₂	0.9794
604.1	16.55	1.129	B₁	0.9794
604	16.56	0	A₂	0.9794
596.4	16.77	3.567	B₂	0.9794
554.2	18.04	0	A₂	0.9794
530.9	18.84	0	A₂	0.9794
527	18.98	1.362	B₁	0.9794
526.6	18.99	4.445	A₁	0.9794
523.8	19.09	0.0089	B₂	0.9794
522.9	19.13	0	A₂	0.9794
518	19.3	0.0023	B₁	0.9794
515.5	19.4	0.1051	B₂	0.9794
511.1	19.56	0.0585	A₁	0.9794
494	20.24	0.133	B₂	0.9794
483.5	20.68	0.2542	A₁	0.9794
446.7	22.38	0.0014	B₂	0.9794
438.4	22.81	0	A₂	0.9794
435.5	22.96	0	A₂	0.9794
432.2	23.14	0.8907	B₂	0.9794
419.4	23.85	0	A₂	0.9794
418.6	23.89	14.07	B₁	0.9794
418.5	23.9	2.228	A₁	0.9794
415.7	24.06	0.017	A₁	0.9794
410.8	24.34	24.12	B₁	0.9794
404.3	24.73	29.07	B₁	0.9794
398.1	25.12	0.1276	B₁	0.9794
393.8	25.39	0.1265	A₁	0.9794
389.7	25.66	0.0417	A₁	0.9794
376.2	26.58	2.212	A₁	0.9794
346.6	28.85	0.6773	B₁	0.9794
321.7	31.09	0.0007	B₂	0.9794
300.3	33.3	1.295	B₁	0.9794
274.5	36.43	0.0566	A₁	0.9794
257.7	38.81	0	A₂	0.9794
254.8	39.25	0.0001	B₂	0.9794
246.2	40.61	0	A₂	0.9794
231.1	43.26	10.22	B₁	0.9794
221	45.25	4.391	A₁	0.9794
214.1	46.71	0.4594	B₂	0.9794
187.4	53.35	0.4794	B₁	0.9794
170.7	58.58	0	A₂	0.9794
141	70.92	0.0265	A₁	0.9794
132.7	75.33	0.0749	B₂	0.9794
132.6	75.42	0.3079	A₁	0.9794
123.3	81.11	0.1926	B₁	0.9794
112	89.32	0	A₂	0.9794
104.5	95.67	0	A₂	0.9794
71.69	139.5	4.789	A₁	0.9794
64.54	154.9	0.0175	B₂	0.9794
62.48	160	0	A₂	0.9794
62.12	161	0.0096	B₁	0.9794
55.84	179.1	0.0177	B₂	0.9794
33.9	295	0.0662	A₁	0.9794
28.2	354.6	0	B₁	0.9794
9.135	1095	0.0007	B₂	0.9794
8.111	1233	0.1156	A₁	0.9794
4.631	2159	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:

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