NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3132	3.193	0	A_G	0.9595
3131	3.194	40.86	B_U	0.9595
3124	3.201	86.05	B_U	0.9595
3124	3.201	0	A_G	0.9595
3112	3.213	0	A_G	0.9595
3111	3.214	6.676	B_U	0.9595
3097	3.228	0	A_G	0.9595
3097	3.229	353.7	B_U	0.9595
3093	3.233	0	A_G	0.9595
3093	3.233	64.6	B_U	0.9595
3091	3.235	3.532	B_U	0.9595
3091	3.235	0	A_G	0.9595
3088	3.238	0	A_G	0.9595
3088	3.239	22.39	B_U	0.9595
3084	3.243	0	A_G	0.9595
3084	3.243	90.19	B_U	0.9595
3077	3.25	0	A_G	0.9595
3077	3.25	31.51	B_U	0.9595
3062	3.266	0	A_G	0.9595
3062	3.266	180.2	B_U	0.9595
3060	3.268	0	A_G	0.9595
3060	3.268	108.2	B_U	0.9595
3057	3.271	123.7	B_U	0.9595
3057	3.271	0	A_G	0.9595
3043	3.286	0	A_G	0.9595
3043	3.286	30.33	B_U	0.9595
3042	3.287	7.098	B_U	0.9595
3042	3.288	0	A_G	0.9595
3039	3.291	0	A_G	0.9595
3039	3.291	76.54	B_U	0.9595
1587	6.303	0	A_G	0.9523
1583	6.318	24.96	B_U	0.9523
1581	6.327	4.586	B_U	0.9523
1580	6.33	0	A_G	0.9523
1574	6.353	0	A_G	0.9523
1573	6.358	15.96	B_U	0.9523
1568	6.377	0	A_G	0.9523
1555	6.432	0	A_G	0.9523
1550	6.453	5.229	B_U	0.9523
1545	6.471	0	A_G	0.9523
1543	6.48	349	B_U	0.9523
1542	6.484	0	A_G	0.9523
1536	6.512	6314	B_U	0.9523
1523	6.566	0	A_G	0.9523
1522	6.568	56.34	B_U	0.9523
1494	6.693	0	A_G	0.9523
1493	6.699	168	B_U	0.9523
1491	6.709	30.97	B_U	0.9523
1485	6.733	97.81	B_U	0.9523
1481	6.751	0	A_G	0.9523
1474	6.783	154.4	B_U	0.9523
1469	6.807	0	A_G	0.9523
1453	6.883	0	A_G	0.9523
1450	6.895	192.8	B_U	0.9523
1445	6.923	31.57	B_U	0.9523
1443	6.929	0	A_G	0.9523
1438	6.956	25.93	B_U	0.9523
1436	6.962	0	A_G	0.9523
1428	7.002	0	A_G	0.9523
1427	7.009	1010	B_U	0.9523
1418	7.052	0	A_G	0.9523
1403	7.125	958	B_U	0.9523
1397	7.16	1.327	B_U	0.9523
1390	7.194	0	A_G	0.9523
1387	7.21	0	A_G	0.9523
1373	7.283	567	B_U	0.9523
1338	7.476	0	A_G	0.9523
1336	7.488	54.69	B_U	0.9523
1329	7.526	9.813	B_U	0.9523
1325	7.547	0	A_G	0.9523
1317	7.594	350.3	B_U	0.9523
1313	7.616	0	A_G	0.9523
1311	7.627	0	A_G	0.9523
1311	7.63	1064	B_U	0.9523
1306	7.656	3.124	B_U	0.9523
1305	7.661	0	A_G	0.9523
1297	7.708	770.4	B_U	0.9523
1294	7.725	0	A_G	0.9523
1291	7.744	150.9	B_U	0.9523
1290	7.751	1561	B_U	0.9523
1288	7.765	0	A_G	0.9523
1281	7.808	0	A_G	0.9523
1276	7.836	0	A_G	0.9523
1268	7.887	0	A_G	0.9523
1267	7.894	3384	B_U	0.9523
1247	8.019	189.1	B_U	0.9523
1237	8.087	0	A_G	0.9523
1230	8.13	507.3	B_U	0.9523
1226	8.156	0	A_G	0.9523
1224	8.167	1386	B_U	0.9523
1221	8.191	0	A_G	0.9523
1214	8.234	0.8897	B_U	0.9523
1201	8.328	856.5	B_U	0.9523
1200	8.336	0	A_G	0.9523
1186	8.433	0	A_G	0.9523
1178	8.486	115.8	B_U	0.9523
1178	8.49	0	A_G	0.9523
1178	8.49	170.8	B_U	0.9523
1176	8.506	0	A_G	0.9523
1170	8.551	86.27	B_U	0.9523
1169	8.552	0	A_G	0.9523
1161	8.614	144.4	B_U	0.9523
1122	8.909	2.896	B_U	0.9523
1122	8.911	0	A_G	0.9523
1107	9.036	35.18	B_U	0.9523
1106	9.038	0	A_G	0.9523
1094	9.138	45.05	B_U	0.9523
1093	9.15	0	A_G	0.9523
1060	9.437	0	A_G	0.9563
1058	9.448	47.06	B_U	0.9523
1056	9.466	41.85	B_U	0.9563
1055	9.476	126.8	B_U	0.9563
1054	9.491	0	A_G	0.9563
1045	9.568	0	A_G	0.9563
1044	9.578	0	A_G	0.9563
1044	9.579	136.1	B_U	0.9563
1031	9.695	42.1	B_U	0.9563
1007	9.928	20.15	B_U	0.9563
1003	9.969	0	A_G	0.9563
992.8	10.07	0	A_G	0.9563
991.9	10.08	365	B_U	0.9563
988.2	10.12	181.6	B_U	0.9563
986.7	10.13	0	A_G	0.9563
964.6	10.37	0	B_G	0.9563
964.6	10.37	0.0181	A_U	0.9563
963	10.38	0	B_G	0.9563
963	10.38	0.0044	A_U	0.9563
953.1	10.49	0	B_G	0.9563
953.1	10.49	0.087	A_U	0.9563
925.6	10.8	6.578	A_U	0.9563
925.4	10.81	0	B_G	0.9563
922.6	10.84	0	B_G	0.9563
922.2	10.84	3.104	A_U	0.9563
907	11.03	0.4618	A_U	0.9563
906.9	11.03	0	B_G	0.9563
884	11.31	0	A_G	0.9563
870	11.49	11.86	B_U	0.9563
851.7	11.74	0	B_G	0.9563
850.9	11.75	0.064	A_U	0.9563
849.7	11.77	0	B_G	0.9563
848.6	11.78	0.2578	A_U	0.9563
843.7	11.85	0	B_G	0.9563
840.2	11.9	9.409	A_U	0.9563
836	11.96	0	B_G	0.9563
835.6	11.97	6.291	A_U	0.9563
834.9	11.98	0	A_G	0.9563
832.9	12.01	0	B_G	0.9563
816.5	12.25	59.06	A_U	0.9563
801	12.48	0	B_G	0.9563
793.9	12.6	1.996	A_U	0.9563
785.5	12.73	2.291	B_U	0.9563
775.8	12.89	0	A_G	0.9563
761.3	13.14	0.0028	A_U	0.9563
759.2	13.17	0	B_G	0.9563
750.8	13.32	0	B_G	0.9563
750.7	13.32	61.03	A_U	0.9563
748.4	13.36	0	B_G	0.9563
747.8	13.37	90.03	A_U	0.9563
744	13.44	106.2	A_U	0.9563
742.6	13.47	0	B_G	0.9563
731.8	13.67	0.0419	B_U	0.9563
731.3	13.67	29.31	A_U	0.9563
725.7	13.78	0	B_G	0.9563
725.1	13.79	0	A_G	0.9563
711.9	14.05	55.67	B_U	0.9563
706.7	14.15	34.13	A_U	0.9563
705.9	14.17	0	B_G	0.9563
699.4	14.3	0	A_G	0.9563
693.9	14.41	0	A_G	0.9563
689.9	14.49	6.88	B_U	0.9563
685.2	14.59	0	B_G	0.9563
681.8	14.67	0.0687	A_U	0.9563
679.4	14.72	0	A_G	0.9563
674.4	14.83	0	B_G	0.9563
661.9	15.11	8.933	B_U	0.9563
657.6	15.21	0.116	A_U	0.9563
645	15.5	15.87	B_U	0.9563
639	15.65	0	B_G	0.9563
636.2	15.72	0	A_G	0.9563
632.1	15.82	0	A_G	0.9563
625.9	15.98	0	A_G	0.9563
625	16	25.99	B_U	0.9563
620.7	16.11	20.59	B_U	0.9563
616.8	16.21	6.015	A_U	0.9563
607.4	16.46	0	A_G	0.9563
571.6	17.5	0	A_G	0.9563
566.5	17.65	49.53	B_U	0.9563
559.6	17.87	0	B_G	0.9563
556.2	17.98	0.019	A_U	0.9563
555.6	18	0	B_G	0.9563
551.1	18.15	1.817	A_U	0.9563
534.7	18.7	0	B_G	0.9563
522.7	19.13	1.905	A_U	0.9563
509.6	19.62	0	A_G	0.9563
502.8	19.89	1.139	B_U	0.9563
486.8	20.54	1.391	B_U	0.9563
475.7	21.02	0	B_G	0.9563
455.4	21.96	1.482	A_U	0.9563
454.8	21.99	3.321	B_U	0.9563
449.4	22.25	0	A_G	0.9563
444.9	22.48	0	B_G	0.9563
434	23.04	0.0169	A_U	0.9563
430	23.26	0	B_G	0.9563
425	23.53	9.411	A_U	0.9563
423.3	23.62	0	A_G	0.9563
414.8	24.11	21.56	B_U	0.9563
414	24.16	0	B_G	0.9563
400.1	24.99	10.58	B_U	0.9563
399.7	25.02	0	A_G	0.9563
398.4	25.1	0.6815	A_U	0.9563
386	25.91	0.4024	A_U	0.9563
375.1	26.66	0	B_G	0.9563
350.5	28.53	0	A_G	0.9563
348.9	28.66	0.017	A_U	0.9563
335.4	29.81	0	B_G	0.9563
303.6	32.94	33.8	B_U	0.9563
284.6	35.14	0	A_G	0.9563
274.6	36.42	0.0447	A_U	0.9563
274.4	36.44	0	B_G	0.9563
250.7	39.88	4.46	B_U	0.9563
249.4	40.1	0	A_G	0.9563
240	41.66	0.2114	A_U	0.9563
221.9	45.07	0	B_G	0.9563
208.8	47.89	11.88	B_U	0.9563
182.1	54.92	0.3468	A_U	0.9563
176.9	56.52	0	A_G	0.9563
160.6	62.28	0	B_G	0.9563
144.2	69.33	0	B_G	0.9563
140.8	71.01	0	A_G	0.9563
136.6	73.2	1.774	B_U	0.9563
127.6	78.35	0.0524	A_U	0.9563
102.9	97.22	0.3279	A_U	0.9563
99.58	100.4	0	B_G	0.9563
75.94	131.7	0	A_G	0.9563
74.06	135	0	B_G	0.9563
72.32	138.3	0.0063	A_U	0.9563
63.45	157.6	0	B_G	0.9563
59.43	168.3	0.6857	A_U	0.9563
56.35	177.5	0	B_G	0.9563
38.79	257.8	0.0409	B_U	0.9563
38.1	262.4	0.461	A_U	0.9563
33.75	296.3	0.0146	A_U	0.9563
32.12	311.3	0	B_G	0.9563
7.837	1276	0	B_G	0.9563
4.655	2148	0.0334	A_U	0.9563
2.878	3475	0.0095	A_U	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