NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3136	3.189	37.33	A	0.9595
3129	3.196	9.053	A	0.9595
3126	3.199	39.55	A	0.9595
3108	3.218	114.4	A	0.9595
3105	3.22	43.29	A	0.9595
3105	3.221	112.1	A	0.9595
3101	3.224	89.22	A	0.9595
3100	3.226	54.33	A	0.9595
3096	3.23	11.99	A	0.9595
3095	3.231	23.21	A	0.9595
3091	3.235	5.886	A	0.9595
3088	3.239	24.95	A	0.9595
3087	3.239	34.72	A	0.9595
3086	3.24	22.68	A	0.9595
3085	3.241	13.86	A	0.9595
3083	3.243	1.64	A	0.9595
3081	3.246	2.128	A	0.9595
3068	3.259	1.839	A	0.9595
3068	3.26	1.547	A	0.9595
3063	3.265	135.8	A	0.9595
3059	3.269	79.96	A	0.9595
3059	3.27	145.8	A	0.9595
3048	3.281	67.32	A	0.9595
3045	3.284	91.36	A	0.9595
3044	3.285	23.48	A	0.9595
3041	3.288	11.78	A	0.9595
3040	3.289	17.88	A	0.9595
3037	3.292	120.3	A	0.9595
1581	6.326	9.206	A	0.9523
1580	6.327	2.165	A	0.9523
1578	6.336	16.24	A	0.9523
1576	6.344	60.32	A	0.9523
1571	6.365	8.373	A	0.9523
1560	6.41	20.4	A	0.9523
1556	6.427	1184	A	0.9523
1554	6.434	199.5	A	0.9523
1549	6.457	205.5	A	0.9523
1544	6.475	1133	A	0.9523
1543	6.481	65.52	A	0.9523
1541	6.488	2211	A	0.9523
1537	6.504	199.4	A	0.9523
1530	6.537	393.7	A	0.9523
1525	6.557	81.45	A	0.9523
1518	6.589	25.88	A	0.9523
1507	6.635	4.785	A	0.9523
1506	6.641	150.6	A	0.9523
1486	6.727	5.128	A	0.9523
1484	6.74	527.2	A	0.9523
1480	6.757	0.8177	A	0.9523
1476	6.774	52.67	A	0.9523
1466	6.819	66.8	A	0.9523
1461	6.843	4.728	A	0.9523
1461	6.847	105.8	A	0.9523
1455	6.871	3.18	A	0.9523
1449	6.899	6.44	A	0.9523
1445	6.92	6.31	A	0.9523
1433	6.98	43.55	A	0.9523
1429	6.998	127.4	A	0.9523
1421	7.035	30.15	A	0.9523
1419	7.048	148.1	A	0.9523
1417	7.059	72.75	A	0.9523
1398	7.155	53.33	A	0.9523
1390	7.193	92.62	A	0.9523
1386	7.216	45.8	A	0.9523
1375	7.273	12.71	A	0.9523
1369	7.307	21.08	A	0.9523
1355	7.378	4.076	A	0.9523
1353	7.393	32.26	A	0.9523
1344	7.439	153.5	A	0.9523
1340	7.46	74.2	A	0.9523
1334	7.499	0.8626	A	0.9523
1329	7.524	60.02	A	0.9523
1327	7.536	13.97	A	0.9523
1321	7.57	9.742	A	0.9523
1317	7.594	27.76	A	0.9523
1316	7.596	158	A	0.9523
1313	7.618	46.03	A	0.9523
1309	7.637	448.3	A	0.9523
1301	7.686	157.6	A	0.9523
1297	7.712	662.9	A	0.9523
1293	7.735	12.63	A	0.9523
1289	7.758	145.5	A	0.9523
1288	7.766	7.473	A	0.9523
1278	7.823	25.29	A	0.9523
1272	7.862	191.3	A	0.9523
1268	7.886	4.237	A	0.9523
1262	7.924	282	A	0.9523
1259	7.94	291.6	A	0.9523
1254	7.973	89.92	A	0.9523
1249	8.008	343.4	A	0.9523
1240	8.063	872.3	A	0.9523
1234	8.103	496.2	A	0.9523
1232	8.117	222.7	A	0.9523
1229	8.137	527.9	A	0.9523
1217	8.214	3291	A	0.9523
1216	8.225	129.7	A	0.9523
1212	8.248	136.3	A	0.9523
1199	8.338	91.72	A	0.9523
1197	8.352	57.32	A	0.9523
1181	8.466	50.56	A	0.9523
1176	8.505	52.99	A	0.9523
1175	8.512	1.004	A	0.9523
1173	8.524	14.4	A	0.9523
1169	8.554	66.54	A	0.9523
1148	8.714	8.599	A	0.9523
1143	8.745	3.886	A	0.9523
1122	8.917	92.26	A	0.9523
1113	8.982	18.45	A	0.9523
1109	9.017	13.97	A	0.9523
1105	9.047	5.905	A	0.9523
1100	9.095	146.1	A	0.9523
1084	9.224	1.184	A	0.9523
1082	9.242	50.28	A	0.9523
1078	9.28	61.33	A	0.9523
1075	9.303	18.52	A	0.9523
1059	9.439	35.55	A	0.9563
1051	9.51	96.89	A	0.9563
1050	9.524	5.227	A	0.9563
1048	9.541	32.33	A	0.9563
1034	9.669	142.5	A	0.9563
1024	9.767	428.3	A	0.9563
1015	9.85	46.4	A	0.9563
1007	9.928	5.141	A	0.9563
991.4	10.09	117.4	A	0.9563
987.3	10.13	124.3	A	0.9563
966.2	10.35	0.1783	A	0.9563
960.3	10.41	0.0062	A	0.9563
958.1	10.44	0.0024	A	0.9563
956.8	10.45	211.4	A	0.9563
951.7	10.51	2.745	A	0.9563
948.8	10.54	2.366	A	0.9563
942.7	10.61	0.4395	A	0.9563
924.5	10.82	4.653	A	0.9563
923.1	10.83	394.2	A	0.9563
922.9	10.84	2.958	A	0.9563
920.1	10.87	2.255	A	0.9563
917.3	10.9	0.7228	A	0.9563
908.9	11	1.084	A	0.9563
888.2	11.26	202.9	A	0.9563
879.5	11.37	97.8	A	0.9563
865.7	11.55	1.378	A	0.9563
859.1	11.64	3.922	A	0.9563
855.3	11.69	42.78	A	0.9563
851.9	11.74	5.978	A	0.9563
845.6	11.83	0.8818	A	0.9563
843.5	11.86	5.127	A	0.9563
841.6	11.88	0.2734	A	0.9563
836.2	11.96	14.62	A	0.9563
826.8	12.1	2.829	A	0.9563
824.5	12.13	1.279	A	0.9563
816.8	12.24	11.65	A	0.9563
812.9	12.3	0.1594	A	0.9563
806.8	12.39	41.26	A	0.9563
798.5	12.52	1.643	A	0.9563
796.4	12.56	3.55	A	0.9563
791.7	12.63	17.94	A	0.9563
785.3	12.73	3.734	A	0.9563
782.6	12.78	56.44	A	0.9563
781.1	12.8	8.697	A	0.9563
775.4	12.9	22	A	0.9563
774.7	12.91	200.4	A	0.9563
762.5	13.11	8.073	A	0.9563
754.6	13.25	33.17	A	0.9563
748.3	13.36	2.174	A	0.9563
747.3	13.38	24.89	A	0.9563
745.3	13.42	94.14	A	0.9563
741	13.5	0.0977	A	0.9563
739.7	13.52	7.187	A	0.9563
737.4	13.56	93.06	A	0.9563
729.8	13.7	0.1741	A	0.9563
725.3	13.79	0.3504	A	0.9563
712.7	14.03	1.96	A	0.9563
710.3	14.08	4.636	A	0.9563
704.7	14.19	15.6	A	0.9563
697.2	14.34	36.08	A	0.9563
689.7	14.5	14.55	A	0.9563
687.8	14.54	1.255	A	0.9563
683.6	14.63	13.39	A	0.9563
671.6	14.89	0.8832	A	0.9563
665.1	15.04	10.99	A	0.9563
657.7	15.2	19.52	A	0.9563
654.3	15.28	4.125	A	0.9563
651.1	15.36	0.5102	A	0.9563
634.8	15.75	4.664	A	0.9563
632.2	15.82	0.4895	A	0.9563
631.4	15.84	0.7052	A	0.9563
622.2	16.07	9.634	A	0.9563
619.2	16.15	22.4	A	0.9563
617.6	16.19	0.3655	A	0.9563
616	16.23	2.157	A	0.9563
597.3	16.74	1.067	A	0.9563
593.6	16.85	2.145	A	0.9563
590.5	16.94	0.2687	A	0.9563
580.8	17.22	2.814	A	0.9563
578.8	17.28	1.435	A	0.9563
568	17.61	0.4346	A	0.9563
552.8	18.09	4.348	A	0.9563
551.2	18.14	0.3603	A	0.9563
550.7	18.16	0.0192	A	0.9563
544.8	18.35	16.84	A	0.9563
535.3	18.68	0.1321	A	0.9563
532.3	18.79	6.239	A	0.9563
525.3	19.04	0.0145	A	0.9563
512.7	19.5	18.61	A	0.9563
501.3	19.95	0.1484	A	0.9563
497.4	20.11	27.72	A	0.9563
483.9	20.67	0.0523	A	0.9563
473.6	21.11	3.226	A	0.9563
472.7	21.16	1.614	A	0.9563
464.6	21.52	0.0677	A	0.9563
459.3	21.77	0.9543	A	0.9563
455.6	21.95	1.52	A	0.9563
452.4	22.11	31.79	A	0.9563
439.7	22.74	2.864	A	0.9563
438.1	22.83	83.25	A	0.9563
425.3	23.52	3.079	A	0.9563
417.3	23.96	15.1	A	0.9563
408.6	24.47	2.558	A	0.9563
402.7	24.83	12.63	A	0.9563
384.6	26	10.86	A	0.9563
380.9	26.25	43.67	A	0.9563
368	27.18	0.3595	A	0.9563
350.1	28.56	9.073	A	0.9563
330.9	30.22	0.5458	A	0.9563
329.4	30.36	0.7388	A	0.9563
328.6	30.43	1.142	A	0.9563
325.4	30.73	18.16	A	0.9563
295.1	33.89	0.2291	A	0.9563
294.5	33.95	0.3417	A	0.9563
291.2	34.34	1.043	A	0.9563
290.3	34.45	0.5003	A	0.9563
287.5	34.78	36.54	A	0.9563
267.2	37.42	0.0425	A	0.9563
255.7	39.11	6.035	A	0.9563
249.3	40.11	11.11	A	0.9563
242.3	41.27	0.156	A	0.9563
214.2	46.69	0.0184	A	0.9563
167.1	59.84	0.2469	A	0.9563
164.6	60.76	0.4488	A	0.9563
159.9	62.55	1.682	A	0.9563
147.9	67.63	0.9098	A	0.9563
145.3	68.82	0.3744	A	0.9563
135.6	73.76	0.3628	A	0.9563
129.4	77.29	2.059	A	0.9563
121.6	82.25	0.0924	A	0.9563
106.1	94.22	0.431	A	0.9563
99.74	100.3	0.5851	A	0.9563
81.58	122.6	0.7616	A	0.9563
71.4	140.1	0.0354	A	0.9563
68.28	146.5	0.0019	A	0.9563
63.84	156.6	0.0491	A	0.9563
50.74	197.1	0.0774	A	0.9563
49.77	200.9	0.1207	A	0.9563
27.91	358.3	0.0039	A	0.9563
18.99	526.6	0.0089	A	0.9563
9.833	1017	0.0189	A	0.9563
7.796	1283	0.001	A	0.9563
5.022	1991	0.0024	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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