NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3096	3.23	0.1993	A₁	0.9597
3095	3.231	0.0198	A₁	0.9597
3095	3.231	0.0147	B₂	0.9597
3094	3.232	1.076	B₂	0.9597
3094	3.232	0.0151	A₁	0.9597
3094	3.232	0.0165	B₂	0.9597
3084	3.243	0.1126	A₁	0.9597
3083	3.243	0.7922	B₂	0.9597
3083	3.243	0.905	A₁	0.9597
3083	3.244	0.5491	B₂	0.9597
3083	3.244	0.0897	A₁	0.9597
3082	3.244	0.4635	B₂	0.9597
3079	3.247	0.012	A₁	0.9597
3077	3.25	0.1557	A₁	0.9597
3077	3.25	2.122	B₂	0.9597
3076	3.251	0.4151	A₁	0.9597
3076	3.251	0.6795	B₂	0.9597
3073	3.254	0.1463	A₁	0.9597
3073	3.254	0.1351	B₂	0.9597
1604	6.234	35.35	A₁	0.9691
1597	6.26	223.2	A₁	0.9691
1597	6.26	717	B₂	0.9691
1589	6.294	429.2	A₁	0.9691
1582	6.321	32.12	A₁	0.9691
1580	6.329	264.1	A₁	0.9691
1578	6.336	246.5	B₂	0.9691
1577	6.341	53.9	B₂	0.9691
1568	6.376	427.4	B₂	0.9691
1560	6.41	128.9	A₁	0.9691
1553	6.438	0.2307	B₂	0.9691
1544	6.477	81.84	A₁	0.9691
1537	6.504	5.174	B₂	0.9691
1532	6.526	209	B₂	0.9691
1531	6.533	1.115	A₁	0.9691
1517	6.592	0.0983	A₁	0.9691
1517	6.593	7.998	B₂	0.9691
1498	6.677	125.2	A₁	0.9691
1497	6.679	374.5	B₂	0.9691
1493	6.697	187.5	A₁	0.9691
1486	6.727	52.37	B₂	0.9691
1471	6.797	140.3	B₂	0.9691
1469	6.806	20.89	A₁	0.9691
1460	6.848	0.9107	A₁	0.9691
1458	6.86	24.29	B₂	0.9691
1449	6.9	216.9	B₂	0.9691
1447	6.91	4.14	A₁	0.9691
1447	6.912	70.18	B₂	0.9691
1443	6.932	2.887	A₁	0.9691
1434	6.973	310.8	B₂	0.9691
1432	6.985	72.82	A₁	0.9691
1422	7.032	9.226	A₁	0.9691
1422	7.034	21.27	B₂	0.9691
1416	7.064	16.99	B₂	0.9691
1410	7.093	2.427	A₁	0.9691
1408	7.101	2.539	B₂	0.9691
1400	7.145	277.5	A₁	0.9691
1394	7.173	82.7	A₁	0.9691
1394	7.173	4.99	B₂	0.9691
1390	7.194	9.459	B₂	0.9691
1389	7.198	22.63	B₂	0.9691
1388	7.205	0.4388	A₁	0.9691
1382	7.238	1.104	B₂	0.9691
1377	7.265	86.74	A₁	0.9691
1371	7.295	57.6	B₂	0.9691
1366	7.321	0.0004	A₁	0.9691
1361	7.347	23.73	A₁	0.9691
1359	7.358	267.9	B₂	0.9691
1359	7.359	62.84	A₁	0.9691
1347	7.423	655	B₂	0.9691
1340	7.464	92.66	B₂	0.9691
1338	7.473	56.07	A₁	0.9691
1318	7.588	1.499	A₁	0.9691
1312	7.623	4.847	B₂	0.9691
1305	7.661	3.066	A₁	0.9691
1302	7.682	118.6	B₂	0.9691
1276	7.834	35.7	A₁	0.9691
1273	7.852	29.4	A₁	0.9691
1273	7.854	9.632	B₂	0.9691
1262	7.922	6.894	A₁	0.9691
1260	7.934	113.6	B₂	0.9691
1250	7.999	107	B₂	0.9691
1246	8.023	16.58	A₁	0.9691
1230	8.128	96.76	B₂	0.9691
1220	8.196	0.0019	A₁	0.9691
1210	8.266	9.43	B₂	0.9691
1208	8.28	28.2	A₁	0.9691
1201	8.323	13.88	B₂	0.9691
1195	8.369	0.5602	A₁	0.9691
1188	8.419	40.55	B₂	0.9691
1183	8.452	259.1	A₁	0.9691
1179	8.479	71.29	B₂	0.9691
1177	8.495	50.38	A₁	0.9691
1162	8.608	5.614	B₂	0.9691
1157	8.647	1.124	A₁	0.9691
1154	8.662	86.13	B₂	0.9691
1135	8.812	39.96	B₂	0.9691
1130	8.849	582.3	B₂	0.9691
1127	8.87	4.771	A₁	0.9691
1118	8.946	1.417	A₁	0.9691
1100	9.089	2.649	B₂	0.9691
1082	9.246	0.0731	A₁	0.9691
1075	9.302	21.08	B₂	0.9794
1039	9.62	0.0538	A₁	0.9794
1028	9.725	6.049	A₁	0.9794
1004	9.959	0.2314	B₂	0.9794
1000	9.999	0.078	B₁	0.9794
999.1	10.01	87.49	B₂	0.9794
993.9	10.06	0.0836	B₁	0.9794
991.7	10.08	0	A₂	0.9794
987.8	10.12	0.0993	B₁	0.9794
987.7	10.12	0	A₂	0.9794
986.7	10.13	3.643	A₁	0.9794
985.6	10.15	0	A₂	0.9794
982.9	10.17	57.23	A₁	0.9794
954	10.48	100.9	B₁	0.9794
951.7	10.51	0	A₂	0.9794
939.6	10.64	0.0353	B₂	0.9794
931.9	10.73	57.9	B₁	0.9794
926.9	10.79	0	A₂	0.9794
913.7	10.94	10.91	B₁	0.9794
906.5	11.03	5.75	B₁	0.9794
902.5	11.08	0	A₂	0.9794
898.3	11.13	0.0407	B₂	0.9794
888.6	11.25	8.504	A₁	0.9794
858.3	11.65	37.15	B₁	0.9794
853.4	11.72	21.11	A₁	0.9794
839.3	11.91	0	A₂	0.9794
839.3	11.91	3.999	B₂	0.9794
830.7	12.04	1.222	A₁	0.9794
830.2	12.04	6.168	B₁	0.9794
825.6	12.11	11.34	B₂	0.9794
821	12.18	0	A₂	0.9794
805.7	12.41	32.98	B₁	0.9794
805.4	12.42	0	A₂	0.9794
804.6	12.43	6.846	B₂	0.9794
802.6	12.46	1.603	A₁	0.9794
768.9	13.01	13.64	A₁	0.9794
758.4	13.19	0.0113	B₂	0.9794
748.3	13.36	4.976	B₂	0.9794
745.2	13.42	0.0002	B₁	0.9794
733.3	13.64	0	A₂	0.9794
727.4	13.75	0.1181	B₁	0.9794
725.1	13.79	4.265	A₁	0.9794
722.1	13.85	0	A₂	0.9794
718	13.93	0.004	B₁	0.9794
712.5	14.04	3.099	B₂	0.9794
711.1	14.06	0	A₂	0.9794
698.7	14.31	9.285	B₁	0.9794
696.3	14.36	0.0329	A₁	0.9794
684.5	14.61	0	A₂	0.9794
681.3	14.68	0.6527	B₁	0.9794
676.2	14.79	3.227	A₁	0.9794
656.4	15.23	0	A₂	0.9794
645.6	15.49	0.3801	B₂	0.9794
644	15.53	1.775	B₁	0.9794
643.7	15.53	1.149	B₂	0.9794
632.2	15.82	1.632	A₁	0.9794
626.4	15.96	0.0215	A₁	0.9794
613.4	16.3	2.12	A₁	0.9794
612.7	16.32	1.778	B₁	0.9794
610.6	16.38	1.024	B₂	0.9794
604	16.56	5.684	B₁	0.9794
602.9	16.59	0	A₂	0.9794
591.7	16.9	0	A₂	0.9794
588.6	16.99	0.0031	B₁	0.9794
587.5	17.02	2.975	A₁	0.9794
587	17.04	0.0057	B₂	0.9794
574.7	17.4	0.0117	B₁	0.9794
571.7	17.49	0	A₂	0.9794
564.4	17.72	0	A₂	0.9794
561.8	17.8	2.38	B₂	0.9794
560.9	17.83	15.38	B₁	0.9794
550.5	18.17	0	A₂	0.9794
549.2	18.21	1.01	B₂	0.9794
548.8	18.22	4.324	B₁	0.9794
546.4	18.3	0	A₂	0.9794
540.2	18.51	1.002	A₁	0.9794
529	18.9	23.57	A₁	0.9794
528.4	18.93	1.313	B₁	0.9794
521.6	19.17	0.1439	B₂	0.9794
510.5	19.59	0.2135	B₂	0.9794
509.6	19.62	0.0406	B₁	0.9794
482.8	20.71	1.05	B₂	0.9794
480.4	20.82	0	A₂	0.9794
478.4	20.9	10.05	A₁	0.9794
475.9	21.01	18.1	A₁	0.9794
462.2	21.63	0.788	B₂	0.9794
442.2	22.62	0.0735	B₁	0.9794
440.5	22.7	0	A₂	0.9794
439.5	22.75	1.018	A₁	0.9794
414	24.15	0.0004	B₁	0.9794
410	24.39	0.0106	B₂	0.9794
397.7	25.14	0	A₂	0.9794
397.1	25.18	0.222	A₁	0.9794
394.5	25.35	1.916	B₁	0.9794
387.2	25.83	0	A₂	0.9794
373.7	26.76	0.522	B₁	0.9794
369.9	27.04	9.974	A₁	0.9794
359.5	27.82	0	A₂	0.9794
357.7	27.96	0.0003	B₁	0.9794
337.7	29.61	2.535	B₂	0.9794
322.2	31.03	0	A₂	0.9794
319.7	31.28	0.0741	B₂	0.9794
318.8	31.37	0.1159	B₁	0.9794
309.7	32.28	0.1889	A₁	0.9794
294.3	33.97	0	A₂	0.9794
291.5	34.31	0.5199	B₁	0.9794
272.5	36.69	8.228	A₁	0.9794
258.8	38.64	1.853	B₁	0.9794
249.6	40.07	0	A₂	0.9794
237.2	42.16	6.396	B₂	0.9794
235.2	42.52	0.3521	B₁	0.9794
232.2	43.06	4.856	A₁	0.9794
229.9	43.51	0	A₂	0.9794
224.3	44.58	6.668	B₁	0.9794
215.8	46.34	0.0196	B₂	0.9794
212.1	47.15	0.3047	B₁	0.9794
186.6	53.58	0	A₂	0.9794
171.6	58.28	1.103	B₁	0.9794
142.6	70.13	0.2487	B₁	0.9794
130.7	76.53	0	A₂	0.9794
117.4	85.2	0	A₂	0.9794
113.8	87.91	0.0473	B₁	0.9794
85.41	117.1	0.7872	B₁	0.9794
71.29	140.3	0	A₂	0.9794
49.16	203.4	9.203	B₁	0.9794
39.49	253.2	0	A₂	0.9794
34.31	291.5	0.796	B₁	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