NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3127	3.198	12.58	A	0.9597
3121	3.205	41.53	A	0.9597
3118	3.207	24.27	A	0.9597
3108	3.218	4.276	A	0.9597
3102	3.224	61.8	A	0.9597
3097	3.229	68.02	A	0.9597
3093	3.233	150	A	0.9597
3089	3.237	3.327	A	0.9597
3088	3.238	2.271	A	0.9597
3086	3.24	2.197	A	0.9597
3085	3.241	20.79	A	0.9597
3082	3.244	21.84	A	0.9597
3080	3.247	25.82	A	0.9597
3079	3.248	15.5	A	0.9597
3076	3.251	1.949	A	0.9597
3073	3.255	16.29	A	0.9597
3059	3.269	60.18	A	0.9597
3057	3.271	46.68	A	0.9597
3057	3.271	123.1	A	0.9597
3055	3.274	53.62	A	0.9597
3045	3.285	34.12	A	0.9597
3042	3.287	15.88	A	0.9597
3040	3.289	21.03	A	0.9597
3040	3.289	1.383	A	0.9597
3037	3.292	45.76	A	0.9597
3034	3.296	122.2	A	0.9597
1610	6.212	6.122	A	0.9691
1606	6.228	22.41	A	0.9691
1603	6.239	42.73	A	0.9691
1598	6.259	2.318	A	0.9691
1593	6.278	97.99	A	0.9691
1587	6.302	150	A	0.9691
1576	6.346	181.5	A	0.9691
1571	6.364	1.973	A	0.9691
1566	6.386	23.2	A	0.9691
1561	6.406	161.4	A	0.9691
1558	6.419	3476	A	0.9691
1546	6.467	280.9	A	0.9691
1539	6.497	61.42	A	0.9691
1522	6.569	661.7	A	0.9691
1505	6.642	56.95	A	0.9691
1498	6.676	101.2	A	0.9691
1494	6.694	49.94	A	0.9691
1487	6.723	79.83	A	0.9691
1484	6.739	113.9	A	0.9691
1468	6.811	140.5	A	0.9691
1467	6.819	134.1	A	0.9691
1458	6.858	81.28	A	0.9691
1450	6.898	105.2	A	0.9691
1443	6.931	107	A	0.9691
1435	6.971	557.2	A	0.9691
1433	6.979	215	A	0.9691
1426	7.015	94.46	A	0.9691
1416	7.064	30.81	A	0.9691
1411	7.087	286.7	A	0.9691
1397	7.16	133.6	A	0.9691
1388	7.204	17.48	A	0.9691
1365	7.326	395.6	A	0.9691
1348	7.419	25.9	A	0.9691
1342	7.453	111.3	A	0.9691
1340	7.462	1.509	A	0.9691
1338	7.476	80.26	A	0.9691
1329	7.522	260.1	A	0.9691
1324	7.552	512.8	A	0.9691
1316	7.601	44.36	A	0.9691
1311	7.625	315.2	A	0.9691
1309	7.641	69.12	A	0.9691
1302	7.683	73.11	A	0.9691
1297	7.713	698.8	A	0.9691
1289	7.755	90.82	A	0.9691
1283	7.796	319.3	A	0.9691
1279	7.817	62.06	A	0.9691
1273	7.855	696.4	A	0.9691
1265	7.903	48	A	0.9691
1254	7.974	517.9	A	0.9691
1245	8.032	241.8	A	0.9691
1240	8.066	10.98	A	0.9691
1234	8.106	55.75	A	0.9691
1230	8.132	425.5	A	0.9691
1219	8.2	44.24	A	0.9691
1214	8.235	2351	A	0.9691
1196	8.36	241	A	0.9691
1189	8.409	24.54	A	0.9691
1177	8.497	418	A	0.9691
1173	8.522	10.33	A	0.9691
1166	8.575	23.51	A	0.9691
1163	8.599	62.82	A	0.9691
1161	8.612	73	A	0.9691
1156	8.649	59.59	A	0.9691
1137	8.798	29.27	A	0.9691
1123	8.907	4.303	A	0.9691
1114	8.98	14.29	A	0.9691
1109	9.019	20.99	A	0.9691
1100	9.091	65.91	A	0.9691
1096	9.126	21.75	A	0.9691
1081	9.249	13.81	A	0.9691
1079	9.266	19.76	A	0.9794
1068	9.364	51.03	A	0.9794
1067	9.376	70.29	A	0.9794
1063	9.408	19.57	A	0.9794
1056	9.468	24.74	A	0.9794
1055	9.479	147.8	A	0.9794
1036	9.657	26.2	A	0.9794
997.6	10.02	74.19	A	0.9794
996.1	10.04	32.82	A	0.9794
993.1	10.07	185.2	A	0.9794
991.2	10.09	37.68	A	0.9794
979.7	10.21	64.21	A	0.9794
935.2	10.69	0.0191	A	0.9794
933.6	10.71	0.0052	A	0.9794
933.4	10.71	0.4088	A	0.9794
922.7	10.84	0.0238	A	0.9794
919.2	10.88	1.604	A	0.9794
909.9	10.99	0.4035	A	0.9794
909.6	10.99	3.674	A	0.9794
902	11.09	2.618	A	0.9794
898.9	11.12	1.121	A	0.9794
895.4	11.17	2.508	A	0.9794
874.4	11.44	0.1344	A	0.9794
860.8	11.62	19.3	A	0.9794
850.5	11.76	2.128	A	0.9794
842.5	11.87	0.1643	A	0.9794
839.9	11.91	1.808	A	0.9794
836.7	11.95	3.999	A	0.9794
831.8	12.02	1.35	A	0.9794
824	12.14	4.609	A	0.9794
816.6	12.25	14.59	A	0.9794
803.9	12.44	6.314	A	0.9794
802.9	12.46	4.858	A	0.9794
795.7	12.57	17.76	A	0.9794
791.3	12.64	3.314	A	0.9794
779.2	12.83	0.0835	A	0.9794
773.6	12.93	56.21	A	0.9794
769.8	12.99	123.9	A	0.9794
763	13.11	14.48	A	0.9794
760	13.16	10.96	A	0.9794
752.3	13.29	7.866	A	0.9794
748	13.37	77.3	A	0.9794
744.9	13.42	58.58	A	0.9794
742.9	13.46	1.847	A	0.9794
738.9	13.53	32.68	A	0.9794
735.1	13.6	15.07	A	0.9794
723	13.83	15.16	A	0.9794
720	13.89	25.57	A	0.9794
712.5	14.03	3.425	A	0.9794
712.2	14.04	2.876	A	0.9794
699	14.31	4.732	A	0.9794
696.3	14.36	20.05	A	0.9794
689.3	14.51	7.946	A	0.9794
681.8	14.67	8.967	A	0.9794
676.9	14.77	18.55	A	0.9794
672.1	14.88	2.513	A	0.9794
664.8	15.04	6.994	A	0.9794
661.5	15.12	0.4051	A	0.9794
651.4	15.35	15.63	A	0.9794
641.6	15.59	2.662	A	0.9794
632.9	15.8	9.308	A	0.9794
623.1	16.05	18.72	A	0.9794
620.8	16.11	2.566	A	0.9794
617.7	16.19	15.15	A	0.9794
606.6	16.48	0.0556	A	0.9794
602.9	16.59	0.9504	A	0.9794
596.9	16.75	2.51	A	0.9794
580.1	17.24	0.4696	A	0.9794
557.8	17.93	6.3	A	0.9794
555.2	18.01	0.0249	A	0.9794
554	18.05	1.079	A	0.9794
550.9	18.15	2.16	A	0.9794
547.1	18.28	7.003	A	0.9794
531.3	18.82	0.6404	A	0.9794
500.8	19.97	4.468	A	0.9794
498.3	20.07	8.359	A	0.9794
488.2	20.48	4.065	A	0.9794
485.6	20.59	1.585	A	0.9794
466.4	21.44	1.348	A	0.9794
450.3	22.21	29.7	A	0.9794
446.2	22.41	48.83	A	0.9794
441.5	22.65	0.9699	A	0.9794
431.5	23.17	4.708	A	0.9794
427.7	23.38	2.537	A	0.9794
425.7	23.49	10.55	A	0.9794
412.7	24.23	26.77	A	0.9794
411.4	24.31	40.46	A	0.9794
399.5	25.03	8.735	A	0.9794
397.1	25.19	3.149	A	0.9794
393.1	25.44	13.79	A	0.9794
374.7	26.68	2.839	A	0.9794
352.1	28.4	5.157	A	0.9794
345.8	28.92	0.5486	A	0.9794
322.2	31.03	3.211	A	0.9794
318.9	31.35	0.5705	A	0.9794
277.6	36.02	0.7396	A	0.9794
275.6	36.28	5.702	A	0.9794
270.8	36.93	0.4899	A	0.9794
267.7	37.35	12.04	A	0.9794
234.1	42.72	0.4003	A	0.9794
225.5	44.34	2.328	A	0.9794
192.3	51.99	0.0735	A	0.9794
177.4	56.38	1.001	A	0.9794
170.6	58.63	0.2002	A	0.9794
152	65.77	3.579	A	0.9794
141.3	70.79	0.5425	A	0.9794
140.2	71.31	0.5597	A	0.9794
117.4	85.21	0.6506	A	0.9794
110.4	90.57	0.7857	A	0.9794
104.5	95.74	0.0189	A	0.9794
86.52	115.6	0.2087	A	0.9794
71.81	139.3	0.0037	A	0.9794
66.74	149.8	0.0799	A	0.9794
58.9	169.8	0.1863	A	0.9794
47.65	209.9	0.1811	A	0.9794
45.35	220.5	0.0471	A	0.9794
32.72	305.7	0.0169	A	0.9794
16.09	621.5	0.052	A	0.9794
7.733	1293	0.0051	A	0.9794
4.866	2055	0.0574	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