NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	0.0003	A	0.9597
3144	3.181	26.14	B	0.9597
3113	3.212	0.0008	A	0.9597
3113	3.212	131.3	B	0.9597
3110	3.215	0.1058	A	0.9597
3110	3.215	68.35	B	0.9597
3105	3.22	7.93	B	0.9597
3105	3.221	0.0158	A	0.9597
3097	3.229	0.0091	A	0.9597
3097	3.229	25.41	B	0.9597
3094	3.232	9.544	B	0.9597
3093	3.233	0.0257	A	0.9597
3092	3.235	0	A	0.9597
3091	3.235	22.17	B	0.9597
3084	3.242	10.08	B	0.9597
3084	3.242	0.0011	A	0.9597
3083	3.244	0.0001	A	0.9597
3083	3.244	4.94	B	0.9597
3073	3.254	60.7	B	0.9597
3073	3.254	0.0444	A	0.9597
3072	3.255	0.1091	A	0.9597
3072	3.255	103.4	B	0.9597
3059	3.269	0.0002	A	0.9597
3059	3.269	3.736	B	0.9597
3059	3.269	0.0008	A	0.9597
3059	3.269	2.251	B	0.9597
1616	6.19	0.7225	B	0.9691
1616	6.19	0.0002	A	0.9691
1615	6.191	0.0002	A	0.9691
1615	6.192	0.3021	B	0.9691
1609	6.216	4.462	B	0.9691
1608	6.22	0.0064	A	0.9691
1606	6.228	13.17	B	0.9691
1601	6.245	0.0016	A	0.9691
1591	6.285	0.0078	A	0.9691
1590	6.29	1.63	B	0.9691
1589	6.295	0.0125	A	0.9691
1586	6.306	0.0047	A	0.9691
1584	6.312	4.083	B	0.9691
1569	6.374	2.612	B	0.9691
1561	6.405	0	A	0.9691
1555	6.432	0.3065	B	0.9691
1551	6.447	0.001	A	0.9691
1541	6.488	9.125	B	0.9691
1529	6.542	7.076	B	0.9691
1528	6.546	0.0316	A	0.9691
1515	6.6	0.0013	A	0.9691
1501	6.66	2.417	B	0.9691
1482	6.747	0.0303	A	0.9691
1482	6.747	49.32	B	0.9691
1479	6.76	0.038	A	0.9691
1475	6.78	31.08	B	0.9691
1471	6.798	0.0028	A	0.9691
1466	6.822	22.94	B	0.9691
1456	6.868	0.0503	A	0.9691
1452	6.887	16.19	B	0.9691
1445	6.92	21.97	B	0.9691
1441	6.94	0.0086	A	0.9691
1431	6.989	2.714	B	0.9691
1424	7.025	0.0023	A	0.9691
1408	7.104	0.016	A	0.9691
1395	7.169	0.0093	A	0.9691
1385	7.221	9.901	B	0.9691
1384	7.226	0.0063	A	0.9691
1378	7.255	48.26	B	0.9691
1372	7.29	15.44	B	0.9691
1371	7.296	0.0012	A	0.9691
1368	7.308	2.739	B	0.9691
1359	7.356	0.0018	A	0.9691
1353	7.389	11.09	B	0.9691
1347	7.421	2.648	B	0.9691
1343	7.446	0.0016	A	0.9691
1338	7.473	0	A	0.9691
1338	7.475	5.229	B	0.9691
1336	7.483	0.0074	A	0.9691
1332	7.507	0.7582	B	0.9691
1331	7.514	0.0059	A	0.9691
1320	7.575	14.35	B	0.9691
1315	7.605	0	A	0.9691
1309	7.637	0.0003	A	0.9691
1308	7.647	2.966	B	0.9691
1300	7.693	0.0037	A	0.9691
1286	7.778	4.801	B	0.9691
1281	7.807	2.221	B	0.9691
1279	7.818	0.0001	A	0.9691
1272	7.864	2.945	B	0.9691
1263	7.915	2.816	B	0.9691
1262	7.927	0.0003	A	0.9691
1259	7.945	0.0032	A	0.9691
1250	8.003	7.517	B	0.9691
1246	8.028	0.0105	A	0.9691
1240	8.065	12.45	B	0.9691
1233	8.108	0.0017	A	0.9691
1229	8.137	0.0017	A	0.9691
1219	8.202	0.6073	B	0.9691
1206	8.292	0.0033	A	0.9691
1194	8.372	0.9151	B	0.9691
1180	8.471	0.0011	A	0.9691
1175	8.512	1.994	B	0.9691
1171	8.538	0.0078	A	0.9691
1171	8.542	3.772	B	0.9691
1168	8.56	0.0019	A	0.9691
1164	8.592	1.882	B	0.9691
1153	8.672	0.0001	A	0.9691
1143	8.749	1.392	B	0.9691
1136	8.8	1.369	B	0.9691
1131	8.84	0.0002	A	0.9691
1127	8.872	0.9273	B	0.9691
1105	9.054	0	A	0.9691
1098	9.11	0.5751	B	0.9691
1092	9.161	0.0002	A	0.9691
1077	9.284	0.7472	B	0.9794
1069	9.351	0.0134	A	0.9794
1069	9.351	10.59	B	0.9794
1061	9.421	7.602	B	0.9794
1061	9.422	0.0001	A	0.9794
1053	9.493	0.0049	A	0.9794
1042	9.595	5.462	B	0.9794
1042	9.599	0.0011	A	0.9794
1007	9.933	0.3608	B	0.9794
1005	9.946	0.0013	A	0.9794
989.3	10.11	0.2658	B	0.9794
957.9	10.44	0.0007	A	0.9794
957.8	10.44	0.0005	B	0.9794
955.9	10.46	0.001	B	0.9794
955.7	10.46	0.0013	A	0.9794
936.8	10.67	0	A	0.9794
925.6	10.8	0	A	0.9794
924.4	10.82	0.0007	B	0.9794
918.3	10.89	0.0063	B	0.9794
915.3	10.92	2.187	A	0.9794
913.1	10.95	0.0231	B	0.9794
911.6	10.97	0.0003	A	0.9794
904.3	11.06	1.31	A	0.9794
900.1	11.11	0.0245	B	0.9794
891.9	11.21	0.0015	B	0.9794
888.8	11.25	0.1294	A	0.9794
877.4	11.4	0.4625	B	0.9794
874.3	11.44	0.0005	A	0.9794
847.2	11.8	0.9645	A	0.9794
845.9	11.82	0.0034	B	0.9794
844.8	11.84	0.0005	B	0.9794
844.3	11.84	0.0134	A	0.9794
832.7	12.01	8.026	B	0.9794
817.6	12.23	0.4246	B	0.9794
813.4	12.29	0.0098	B	0.9794
810.8	12.33	11.07	A	0.9794
805.5	12.42	0.0081	B	0.9794
800.4	12.49	97.21	A	0.9794
788.4	12.68	0.225	B	0.9794
787.7	12.69	2.763	A	0.9794
785.3	12.73	4.945	A	0.9794
783.7	12.76	0.0158	A	0.9794
766.9	13.04	2.721	B	0.9794
758.5	13.18	14.75	A	0.9794
757.9	13.19	0.0474	B	0.9794
752.9	13.28	0.1438	B	0.9794
752.2	13.29	109.9	A	0.9794
750.1	13.33	18.96	A	0.9794
749.5	13.34	0.0254	B	0.9794
749	13.35	0.1554	A	0.9794
741.1	13.49	0.0702	B	0.9794
735.4	13.6	27.56	A	0.9794
722.1	13.85	0.3904	A	0.9794
716.7	13.95	0.006	B	0.9794
715.9	13.97	0.0016	A	0.9794
712.7	14.03	2.023	A	0.9794
712.2	14.04	0.2819	B	0.9794
708.2	14.12	7.898	B	0.9794
707.6	14.13	0.0025	A	0.9794
688.1	14.53	0.1799	B	0.9794
687.9	14.54	0.5423	A	0.9794
685.1	14.6	2.69	B	0.9794
678.9	14.73	0.0752	B	0.9794
670.3	14.92	8.611	B	0.9794
665.4	15.03	0.6594	A	0.9794
654.5	15.28	0.0082	A	0.9794
643.5	15.54	1.247	B	0.9794
642.8	15.56	9.41	B	0.9794
636	15.72	0.4296	A	0.9794
634.9	15.75	0.0691	A	0.9794
619.9	16.13	0.0043	B	0.9794
618.4	16.17	0.0064	A	0.9794
617.6	16.19	8.075	B	0.9794
613.4	16.3	1.216	A	0.9794
610.4	16.38	4.087	B	0.9794
596.5	16.76	0	A	0.9794
595.4	16.79	6.683	B	0.9794
589	16.98	0.0065	A	0.9794
585.2	17.09	0.0629	B	0.9794
572.8	17.46	0.0165	A	0.9794
569.2	17.57	0.0221	B	0.9794
557.8	17.93	0.4116	B	0.9794
556.1	17.98	0.3496	A	0.9794
553.5	18.07	0.0184	B	0.9794
545.8	18.32	0.0003	A	0.9794
534.4	18.71	0.2192	A	0.9794
522.6	19.14	0.001	A	0.9794
513.2	19.48	1.079	B	0.9794
502.4	19.9	0.0142	B	0.9794
490.3	20.4	0.0148	A	0.9794
487.5	20.51	0.0096	A	0.9794
487.5	20.51	3.172	B	0.9794
484.4	20.64	0.3833	B	0.9794
475.9	21.01	0.7468	B	0.9794
474.3	21.08	0.0211	B	0.9794
469.4	21.3	0.7229	A	0.9794
461.9	21.65	0.0266	A	0.9794
452.1	22.12	0.0401	A	0.9794
450.1	22.22	0.071	B	0.9794
446.8	22.38	5.353	B	0.9794
442	22.63	8.242	A	0.9794
419.5	23.84	0.0039	A	0.9794
417.5	23.95	3.256	B	0.9794
399.2	25.05	0.0331	B	0.9794
392.9	25.45	0.2065	A	0.9794
388.4	25.75	0.3802	A	0.9794
329.1	30.39	0.0022	B	0.9794
318.8	31.36	0.0268	A	0.9794
318.4	31.41	0.1524	B	0.9794
317.4	31.51	0.0227	B	0.9794
310.3	32.23	0.4418	B	0.9794
306.4	32.64	0.0046	B	0.9794
304.3	32.86	0.1756	A	0.9794
298.6	33.49	0.0169	A	0.9794
293.9	34.02	0.003	A	0.9794
293.2	34.1	0.0001	A	0.9794
291.5	34.3	0.0916	B	0.9794
285.3	35.05	0.0177	B	0.9794
267.7	37.35	0.1381	A	0.9794
229.5	43.58	0.0098	B	0.9794
216.5	46.19	0.004	A	0.9794
183.9	54.38	0.4196	B	0.9794
180.2	55.49	0.0001	A	0.9794
175.9	56.84	0.0148	A	0.9794
163.1	61.29	0.7586	A	0.9794
153.6	65.12	0.0007	B	0.9794
150.6	66.39	0.0002	A	0.9794
125.6	79.62	1.551	A	0.9794
110.6	90.43	0.0241	B	0.9794
100.4	99.6	0.0066	B	0.9794
89.17	112.1	0.112	B	0.9794
75.61	132.3	0.0345	A	0.9794
74.3	134.6	0.4702	A	0.9794
72.43	138.1	0.0001	B	0.9794
58.78	170.1	0.0017	B	0.9794
54.75	182.6	0.3025	A	0.9794
27.73	360.7	0.0001	B	0.9794
26.49	377.6	0.1408	A	0.9794
24.51	407.9	0	B	0.9794
17.03	587.3	0.0413	A	0.9794
4.068	2458	0.0001	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:

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