NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3154	3.17	16.4	A	0.9597
3154	3.171	10.3	A	0.9597
3130	3.195	52.8	A	0.9597
3124	3.201	36	A	0.9597
3123	3.202	12.4	A	0.9597
3122	3.203	6.79	A	0.9597
3118	3.207	30	A	0.9597
3111	3.215	3.59	A	0.9597
3107	3.218	5.36	A	0.9597
3105	3.22	2.82	A	0.9597
3104	3.221	0.43	A	0.9597
3102	3.224	1.13	A	0.9597
3100	3.225	10.7	A	0.9597
3099	3.227	7.77	A	0.9597
3098	3.227	8.05	A	0.9597
3096	3.23	9.4	A	0.9597
3086	3.24	14.5	A	0.9597
3084	3.243	17.6	A	0.9597
3081	3.246	12.4	A	0.9597
3080	3.246	24.7	A	0.9597
3078	3.249	4.43	A	0.9597
3077	3.25	9.01	A	0.9597
3074	3.253	1.01	A	0.9597
3072	3.256	0.203	A	0.9597
1612	6.203	7.66	A	0.9691
1612	6.204	14.1	A	0.9691
1601	6.245	56.7	A	0.9691
1600	6.248	108	A	0.9691
1596	6.264	91.8	A	0.9691
1595	6.272	1.69	A	0.9691
1590	6.289	11.4	A	0.9691
1583	6.318	5.09	A	0.9691
1582	6.322	16.1	A	0.9691
1577	6.342	31	A	0.9691
1574	6.353	135	A	0.9691
1573	6.358	338	A	0.9691
1571	6.366	298	A	0.9691
1553	6.437	73.2	A	0.9691
1544	6.477	3.97	A	0.9691
1538	6.503	24.5	A	0.9691
1525	6.559	30.9	A	0.9691
1524	6.561	7.38	A	0.9691
1515	6.602	4.73	A	0.9691
1508	6.633	0.732	A	0.9691
1495	6.69	3.72	A	0.9691
1487	6.723	69.8	A	0.9691
1485	6.732	5.77	A	0.9691
1477	6.769	11.5	A	0.9691
1472	6.792	3.62	A	0.9691
1467	6.818	10.2	A	0.9691
1463	6.836	76.7	A	0.9691
1453	6.884	117	A	0.9691
1446	6.918	384	A	0.9691
1443	6.929	43.5	A	0.9691
1432	6.984	11.4	A	0.9691
1426	7.014	100	A	0.9691
1421	7.038	7.49	A	0.9691
1416	7.06	36.9	A	0.9691
1410	7.094	61.2	A	0.9691
1401	7.138	41.3	A	0.9691
1395	7.169	13.9	A	0.9691
1389	7.201	4.06	A	0.9691
1382	7.237	3.45	A	0.9691
1374	7.276	31.9	A	0.9691
1371	7.292	45.3	A	0.9691
1365	7.324	32.9	A	0.9691
1357	7.372	5.61	A	0.9691
1348	7.42	39	A	0.9691
1345	7.433	5.4	A	0.9691
1344	7.442	154	A	0.9691
1339	7.467	14.3	A	0.9691
1335	7.488	55.6	A	0.9691
1335	7.488	76.7	A	0.9691
1329	7.525	50.9	A	0.9691
1326	7.544	6.23	A	0.9691
1320	7.577	67.7	A	0.9691
1313	7.614	356	A	0.9691
1313	7.619	91.4	A	0.9691
1308	7.643	127	A	0.9691
1304	7.667	91.6	A	0.9691
1290	7.75	31.9	A	0.9691
1284	7.79	267	A	0.9691
1277	7.831	124	A	0.9691
1266	7.899	219	A	0.9691
1264	7.908	112	A	0.9691
1259	7.94	2.72	A	0.9691
1252	7.989	48.7	A	0.9691
1245	8.03	15.3	A	0.9691
1238	8.079	75.8	A	0.9691
1230	8.132	67	A	0.9691
1216	8.226	34.1	A	0.9691
1213	8.241	14.4	A	0.9691
1207	8.286	7.96	A	0.9691
1198	8.35	57.3	A	0.9691
1190	8.403	7.36	A	0.9691
1183	8.453	6.56	A	0.9691
1178	8.486	68.9	A	0.9691
1172	8.535	18.6	A	0.9691
1168	8.561	0.411	A	0.9691
1152	8.677	339	A	0.9691
1144	8.741	14.9	A	0.9691
1139	8.781	429	A	0.9691
1135	8.809	169	A	0.9691
1133	8.824	75.4	A	0.9691
1112	8.997	35.1	A	0.9691
1102	9.078	6.1	A	0.9691
1099	9.097	22.4	A	0.9691
1098	9.105	16.3	A	0.9691
1092	9.16	96.9	A	0.9691
1083	9.237	237	A	0.9794
1079	9.271	90.3	A	0.9794
1069	9.359	39.6	A	0.9794
1063	9.41	64.1	A	0.9794
1057	9.462	95.3	A	0.9794
1039	9.623	244	A	0.9794
1005	9.953	5.44	A	0.9794
1000	9.996	0.287	A	0.9794
986.6	10.14	0.943	A	0.9794
976.6	10.24	0.0179	A	0.9794
973.8	10.27	0.0436	A	0.9794
967.3	10.34	0.203	A	0.9794
960.7	10.41	0.0543	A	0.9794
959.9	10.42	0.239	A	0.9794
957.9	10.44	129	A	0.9794
955.2	10.47	0.0803	A	0.9794
937.8	10.66	0.295	A	0.9794
927.9	10.78	0.52	A	0.9794
920.8	10.86	17.6	A	0.9794
920.2	10.87	0.187	A	0.9794
907.2	11.02	109	A	0.9794
894.9	11.17	0.121	A	0.9794
885.2	11.3	0.161	A	0.9794
885	11.3	0.0128	A	0.9794
883	11.32	6.75	A	0.9794
874.9	11.43	12.1	A	0.9794
871.8	11.47	0.154	A	0.9794
855.6	11.69	0.245	A	0.9794
852.3	11.73	2.17	A	0.9794
841.3	11.89	55.1	A	0.9794
835.2	11.97	104	A	0.9794
831.4	12.03	18.2	A	0.9794
828.4	12.07	7.09	A	0.9794
822.1	12.16	11.3	A	0.9794
811.2	12.33	1.09	A	0.9794
806.6	12.4	17.4	A	0.9794
805.9	12.41	7.17	A	0.9794
796.2	12.56	23.2	A	0.9794
790.5	12.65	5.76	A	0.9794
783.8	12.76	16.8	A	0.9794
781.5	12.8	75.6	A	0.9794
770.1	12.99	4.02	A	0.9794
757.7	13.2	54.6	A	0.9794
754.9	13.25	49.5	A	0.9794
750	13.33	2.48	A	0.9794
744.6	13.43	8.89	A	0.9794
742.3	13.47	1.1	A	0.9794
729.2	13.71	7.6	A	0.9794
725.9	13.78	0.03	A	0.9794
718.9	13.91	8.76	A	0.9794
715.6	13.97	0.319	A	0.9794
707.7	14.13	2.01	A	0.9794
704.8	14.19	2.14	A	0.9794
701.2	14.26	2.6	A	0.9794
690.6	14.48	6.13	A	0.9794
681.4	14.68	0.828	A	0.9794
680.7	14.69	1.14	A	0.9794
675.2	14.81	0.106	A	0.9794
672	14.88	0.419	A	0.9794
663.3	15.08	19.4	A	0.9794
662	15.11	3.11	A	0.9794
655.4	15.26	16.5	A	0.9794
638.5	15.66	25	A	0.9794
637.4	15.69	2.2	A	0.9794
634.1	15.77	14.7	A	0.9794
632.8	15.8	0.77	A	0.9794
626.5	15.96	0.0838	A	0.9794
616.4	16.22	0.946	A	0.9794
610.6	16.38	8.57	A	0.9794
609.2	16.41	1.02	A	0.9794
607.1	16.47	3.31	A	0.9794
603.2	16.58	1.26	A	0.9794
588.8	16.98	0.125	A	0.9794
576	17.36	13.7	A	0.9794
573.5	17.44	3.75	A	0.9794
572.5	17.47	2.01	A	0.9794
563.9	17.73	0.132	A	0.9794
558.6	17.9	4.63	A	0.9794
552.9	18.09	0.622	A	0.9794
549.9	18.19	1.54	A	0.9794
546.7	18.29	10.6	A	0.9794
540.2	18.51	13.4	A	0.9794
536.4	18.64	1.32	A	0.9794
528.2	18.93	1.82	A	0.9794
521	19.2	0.513	A	0.9794
516.9	19.35	0.438	A	0.9794
515.1	19.41	1.37	A	0.9794
495	20.2	0.671	A	0.9794
481.6	20.76	0.622	A	0.9794
479.3	20.86	8.9	A	0.9794
477.9	20.93	1.41	A	0.9794
468.4	21.35	0.111	A	0.9794
459.6	21.76	0.314	A	0.9794
454.6	22	1.71	A	0.9794
450.4	22.2	1.59	A	0.9794
449.1	22.27	3.35	A	0.9794
440.8	22.68	1.22	A	0.9794
431.1	23.2	3.83	A	0.9794
411.2	24.32	20.5	A	0.9794
399.7	25.02	2.15	A	0.9794
387.4	25.82	0.0552	A	0.9794
378.8	26.4	0.339	A	0.9794
369.3	27.08	0.526	A	0.9794
365.5	27.36	4.25	A	0.9794
347.2	28.8	3.28	A	0.9794
341.6	29.27	0.404	A	0.9794
331.9	30.13	1.12	A	0.9794
322	31.05	0.425	A	0.9794
312.7	31.98	6.75	A	0.9794
298.2	33.54	1.34	A	0.9794
289.2	34.58	0.0354	A	0.9794
285.5	35.02	0.371	A	0.9794
283	35.34	0.242	A	0.9794
275.2	36.33	0.835	A	0.9794
252.7	39.57	0.351	A	0.9794
249.8	40.03	5.11	A	0.9794
230.2	43.45	8.67	A	0.9794
212.8	46.99	2.1	A	0.9794
196.4	50.92	0.919	A	0.9794
191	52.36	39.5	A	0.9794
172.1	58.1	0.168	A	0.9794
164.7	60.72	15.4	A	0.9794
159	62.9	0.0968	A	0.9794
137.9	72.51	0.0408	A	0.9794
128.7	77.68	0.502	A	0.9794
122.9	81.38	0.902	A	0.9794
115.1	86.87	0.274	A	0.9794
108.3	92.38	0.0015	A	0.9794
94.38	106	0.385	A	0.9794
81.49	122.7	0.0269	A	0.9794
71.44	140	1.17	A	0.9794
58.6	170.7	0.0299	A	0.9794
44.1	226.8	1.14	A	0.9794
25.54	391.5	0.0428	A	0.9794
13.13	761.7	0.0067	A	0.9794
8.126	1231	0.0043	A	0.9794
4.035	2478	0.0068	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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