NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.17	14.99	A	0.9595
3146	3.179	18.51	A	0.9595
3133	3.192	8.204	A	0.9595
3118	3.207	75.49	A	0.9595
3117	3.208	69.11	A	0.9595
3113	3.212	43.99	A	0.9595
3113	3.212	43.94	A	0.9595
3109	3.217	2.657	A	0.9595
3103	3.223	5.306	A	0.9595
3099	3.227	13.24	A	0.9595
3098	3.228	13.31	A	0.9595
3097	3.229	16.51	A	0.9595
3096	3.23	9.451	A	0.9595
3094	3.232	4.074	A	0.9595
3092	3.234	4.247	A	0.9595
3092	3.234	7.223	A	0.9595
3085	3.241	1.243	A	0.9595
3075	3.252	54.41	A	0.9595
3075	3.252	8.442	A	0.9595
3074	3.253	62.05	A	0.9595
3065	3.263	39.76	A	0.9595
3064	3.264	26.75	A	0.9595
3063	3.265	7.809	A	0.9595
3059	3.269	1.346	A	0.9595
3059	3.269	0.0244	A	0.9595
3059	3.269	1.028	A	0.9595
1590	6.291	0.1811	A	0.9523
1589	6.295	0.5322	A	0.9523
1588	6.296	1.433	A	0.9523
1582	6.322	10.27	A	0.9523
1581	6.327	11.38	A	0.9523
1578	6.339	11.12	A	0.9523
1577	6.342	19.96	A	0.9523
1575	6.35	11.09	A	0.9523
1572	6.36	0.732	A	0.9523
1569	6.375	1.374	A	0.9523
1566	6.384	0.8624	A	0.9523
1560	6.409	0.2143	A	0.9523
1559	6.413	2.361	A	0.9523
1556	6.428	0.5459	A	0.9523
1555	6.43	0.0383	A	0.9523
1540	6.492	0.8551	A	0.9523
1527	6.548	0.4359	A	0.9523
1522	6.572	10.45	A	0.9523
1510	6.622	7.926	A	0.9523
1502	6.656	10.16	A	0.9523
1491	6.708	0.3304	A	0.9523
1485	6.733	1.753	A	0.9523
1479	6.76	12.6	A	0.9523
1474	6.785	3.174	A	0.9523
1467	6.819	8.775	A	0.9523
1465	6.828	3.574	A	0.9523
1458	6.86	21.11	A	0.9523
1452	6.887	4.42	A	0.9523
1450	6.898	27.66	A	0.9523
1445	6.921	6.54	A	0.9523
1433	6.978	11.46	A	0.9523
1421	7.036	22.98	A	0.9523
1417	7.056	8.996	A	0.9523
1406	7.113	4.708	A	0.9523
1405	7.119	4.952	A	0.9523
1397	7.158	7.028	A	0.9523
1378	7.255	0.5351	A	0.9523
1373	7.285	11.6	A	0.9523
1365	7.327	0.9927	A	0.9523
1359	7.357	47.23	A	0.9523
1352	7.395	3.067	A	0.9523
1350	7.406	6.906	A	0.9523
1348	7.42	12.47	A	0.9523
1338	7.472	10.12	A	0.9523
1336	7.486	2.074	A	0.9523
1328	7.53	3.609	A	0.9523
1326	7.542	1.242	A	0.9523
1320	7.573	1.176	A	0.9523
1316	7.599	2.969	A	0.9523
1312	7.622	3.368	A	0.9523
1312	7.622	0.9622	A	0.9523
1308	7.645	0.2327	A	0.9523
1304	7.669	3.276	A	0.9523
1300	7.69	0.0794	A	0.9523
1296	7.715	5.659	A	0.9523
1294	7.728	0.922	A	0.9523
1290	7.75	2.002	A	0.9523
1279	7.821	1.312	A	0.9523
1271	7.867	0.39	A	0.9523
1267	7.89	5.639	A	0.9523
1265	7.908	1.569	A	0.9523
1259	7.946	0.2716	A	0.9523
1251	7.991	5.18	A	0.9523
1248	8.015	0.5467	A	0.9523
1238	8.08	0.5349	A	0.9523
1229	8.135	1.052	A	0.9523
1226	8.156	0.0849	A	0.9523
1218	8.211	0.0432	A	0.9523
1215	8.228	1.441	A	0.9523
1207	8.287	0.0424	A	0.9523
1195	8.366	0.732	A	0.9523
1188	8.414	1.036	A	0.9523
1185	8.439	3.437	A	0.9523
1182	8.457	0.8123	A	0.9523
1180	8.478	0.56	A	0.9523
1172	8.532	1.798	A	0.9523
1165	8.584	0.018	A	0.9523
1136	8.799	0.7479	A	0.9523
1132	8.833	0.0403	A	0.9523
1128	8.864	1.836	A	0.9523
1116	8.958	3.42	A	0.9523
1109	9.014	1.151	A	0.9523
1109	9.017	1.841	A	0.9523
1099	9.098	2.483	A	0.9523
1095	9.13	1.944	A	0.9523
1082	9.239	0.2735	A	0.9523
1078	9.273	0.7085	A	0.9523
1060	9.43	5.299	A	0.9563
1057	9.462	0.619	A	0.9563
1052	9.509	0.5641	A	0.9563
1048	9.543	4.4	A	0.9563
1038	9.638	4.58	A	0.9563
1032	9.693	1.082	A	0.9563
1009	9.906	0.0029	A	0.9563
1000	9.997	0.1404	A	0.9563
997	10.03	1.102	A	0.9563
981.6	10.19	0.0169	A	0.9563
981.4	10.19	0.0066	A	0.9563
981.3	10.19	0.0033	A	0.9563
971	10.3	0.7347	A	0.9563
968.6	10.32	0.3352	A	0.9563
964.3	10.37	0.0051	A	0.9563
945.3	10.58	0.5205	A	0.9563
939.6	10.64	0.3499	A	0.9563
935.6	10.69	1.656	A	0.9563
934.9	10.7	0.1341	A	0.9563
931.6	10.73	1.146	A	0.9563
910.9	10.98	0.0215	A	0.9563
904.4	11.06	0.398	A	0.9563
891.7	11.21	0.0828	A	0.9563
885	11.3	0.0446	A	0.9563
882.4	11.33	0.1825	A	0.9563
881	11.35	0.5374	A	0.9563
863.5	11.58	18.04	A	0.9563
858	11.66	1.687	A	0.9563
857	11.67	0.0005	A	0.9563
856.4	11.68	0.0654	A	0.9563
855.2	11.69	4.722	A	0.9563
854.4	11.7	5.469	A	0.9563
844.4	11.84	2.743	A	0.9563
841.8	11.88	3.656	A	0.9563
824.2	12.13	2.386	A	0.9563
819.3	12.21	3.535	A	0.9563
817.9	12.23	0.1787	A	0.9563
804.8	12.42	34.73	A	0.9563
799.3	12.51	0.6771	A	0.9563
792.8	12.61	43.31	A	0.9563
779.8	12.82	0.8395	A	0.9563
778.6	12.84	11.64	A	0.9563
770.3	12.98	2.736	A	0.9563
766.8	13.04	9.821	A	0.9563
761.2	13.14	3.143	A	0.9563
760.9	13.14	51.6	A	0.9563
759.1	13.17	0.2686	A	0.9563
757.1	13.21	8.266	A	0.9563
751.9	13.3	139.1	A	0.9563
749.3	13.35	3.901	A	0.9563
740.3	13.51	1.078	A	0.9563
738	13.55	26.04	A	0.9563
736.1	13.59	0.6207	A	0.9563
734	13.62	2.204	A	0.9563
729.7	13.7	0.017	A	0.9563
719.9	13.89	0.699	A	0.9563
713.3	14.02	0.0271	A	0.9563
703.8	14.21	2.575	A	0.9563
695.2	14.39	0.364	A	0.9563
690.8	14.48	0.5909	A	0.9563
680.2	14.7	0.3494	A	0.9563
672	14.88	0.1591	A	0.9563
669.8	14.93	4.071	A	0.9563
657.7	15.21	0.3723	A	0.9563
650	15.38	7.842	A	0.9563
649	15.41	0.3918	A	0.9563
638.7	15.66	0.3933	A	0.9563
637.9	15.68	0.0181	A	0.9563
635	15.75	1.321	A	0.9563
625.2	15.99	4.41	A	0.9563
623.1	16.05	4.265	A	0.9563
617.6	16.19	3.026	A	0.9563
615.9	16.24	1.194	A	0.9563
607.2	16.47	0.6938	A	0.9563
590.4	16.94	0.0236	A	0.9563
581.5	17.2	0.1952	A	0.9563
576.9	17.33	0.1427	A	0.9563
575.4	17.38	2.275	A	0.9563
570	17.54	0.0038	A	0.9563
560.2	17.85	0.3944	A	0.9563
559.3	17.88	3.765	A	0.9563
544.8	18.35	3.619	A	0.9563
543.6	18.39	1.323	A	0.9563
537	18.62	1.352	A	0.9563
531.6	18.81	1.571	A	0.9563
526.5	18.99	0.4054	A	0.9563
510.3	19.6	6.009	A	0.9563
505.3	19.79	1.298	A	0.9563
502.4	19.9	0.0062	A	0.9563
481.2	20.78	0.3251	A	0.9563
479	20.88	1.023	A	0.9563
477.3	20.95	0.8232	A	0.9563
469.8	21.28	0.2496	A	0.9563
463.4	21.58	0.1464	A	0.9563
458.6	21.81	2.239	A	0.9563
454	22.03	3.148	A	0.9563
436.5	22.91	2.605	A	0.9563
434.5	23.02	0.2872	A	0.9563
431.9	23.15	0.0595	A	0.9563
409.3	24.43	0.0188	A	0.9563
405.2	24.68	0.0152	A	0.9563
390.8	25.59	0.5382	A	0.9563
385	25.97	0.0176	A	0.9563
365.6	27.35	0.0694	A	0.9563
357.3	27.99	0.0808	A	0.9563
339.8	29.43	0.917	A	0.9563
334.6	29.89	0.0818	A	0.9563
323.7	30.89	0.0022	A	0.9563
319.9	31.26	0.1662	A	0.9563
312.6	31.99	0.0384	A	0.9563
303	33	0.0944	A	0.9563
295	33.9	0.004	A	0.9563
281.6	35.51	0.012	A	0.9563
278.7	35.88	0.2013	A	0.9563
265.9	37.61	0.1437	A	0.9563
257.8	38.79	0.0399	A	0.9563
235.5	42.47	0.1168	A	0.9563
231.1	43.27	0.203	A	0.9563
216.7	46.15	0.089	A	0.9563
198.1	50.48	0.6138	A	0.9563
177.4	56.37	0.014	A	0.9563
168.2	59.45	0.0685	A	0.9563
163.7	61.09	0.1127	A	0.9563
152.5	65.57	0.2938	A	0.9563
144.4	69.27	1.317	A	0.9563
133.5	74.93	0.9002	A	0.9563
113.2	88.35	0.0559	A	0.9563
110.2	90.75	0.3653	A	0.9563
95.48	104.7	0.0066	A	0.9563
88.74	112.7	0.0048	A	0.9563
82.74	120.9	0.0771	A	0.9563
72.45	138	0.3576	A	0.9563
61.8	161.8	0.0288	A	0.9563
57.32	174.5	0.0555	A	0.9563
37.52	266.5	0.5504	A	0.9563
30.41	328.9	0.0767	A	0.9563
12.02	832.3	0.0025	A	0.9563
9.786	1022	0.0005	A	0.9563
4.545	2200	0.0002	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