NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3154	3.171	7.15	A	0.9597
3131	3.194	38.4	A	0.9597
3126	3.199	31.6	A	0.9597
3125	3.2	49.7	A	0.9597
3123	3.202	25.4	A	0.9597
3122	3.203	8.04	A	0.9597
3120	3.205	21	A	0.9597
3119	3.206	22.8	A	0.9597
3108	3.217	0.571	A	0.9597
3108	3.218	1.3	A	0.9597
3106	3.22	1.69	A	0.9597
3104	3.222	2.07	A	0.9597
3103	3.223	6.68	A	0.9597
3101	3.224	2.19	A	0.9597
3101	3.225	1.6	A	0.9597
3099	3.227	6.14	A	0.9597
3096	3.23	1.45	A	0.9597
3085	3.241	25.4	A	0.9597
3081	3.245	16.3	A	0.9597
3079	3.247	21.7	A	0.9597
3079	3.248	10.6	A	0.9597
3078	3.249	8.26	A	0.9597
3077	3.25	2.61	A	0.9597
3073	3.254	0.616	A	0.9597
1612	6.202	5.29	A	0.9691
1606	6.227	37.9	A	0.9691
1602	6.242	8.16	A	0.9691
1600	6.249	316	A	0.9691
1596	6.267	36.5	A	0.9691
1590	6.288	251	A	0.9691
1588	6.297	65.5	A	0.9691
1587	6.302	10.6	A	0.9691
1586	6.307	107	A	0.9691
1582	6.32	189	A	0.9691
1578	6.337	62.5	A	0.9691
1572	6.359	921	A	0.9691
1571	6.366	139	A	0.9691
1547	6.463	31	A	0.9691
1542	6.483	7.95	A	0.9691
1541	6.491	22.9	A	0.9691
1537	6.505	18.8	A	0.9691
1521	6.575	41.1	A	0.9691
1515	6.601	36.4	A	0.9691
1508	6.632	86.2	A	0.9691
1501	6.663	7.47	A	0.9691
1496	6.684	11	A	0.9691
1492	6.704	62.6	A	0.9691
1483	6.744	19.1	A	0.9691
1479	6.763	31.9	A	0.9691
1471	6.799	3.34	A	0.9691
1462	6.84	22.4	A	0.9691
1458	6.857	11.6	A	0.9691
1454	6.878	3.19	A	0.9691
1446	6.916	6.9	A	0.9691
1435	6.969	4.25	A	0.9691
1430	6.995	12.5	A	0.9691
1425	7.016	25.1	A	0.9691
1412	7.084	28.6	A	0.9691
1401	7.137	3.25	A	0.9691
1394	7.174	0.638	A	0.9691
1391	7.188	2.66	A	0.9691
1386	7.217	10.3	A	0.9691
1379	7.251	17.7	A	0.9691
1378	7.256	98.2	A	0.9691
1373	7.283	29.6	A	0.9691
1364	7.329	14.2	A	0.9691
1360	7.353	21.8	A	0.9691
1351	7.402	17.2	A	0.9691
1349	7.414	132	A	0.9691
1343	7.444	7.57	A	0.9691
1343	7.448	51.9	A	0.9691
1339	7.468	39	A	0.9691
1336	7.483	11.2	A	0.9691
1331	7.512	71.5	A	0.9691
1330	7.52	33.7	A	0.9691
1324	7.555	101	A	0.9691
1315	7.602	150	A	0.9691
1310	7.636	7.88	A	0.9691
1307	7.651	10.7	A	0.9691
1302	7.68	45	A	0.9691
1291	7.745	582	A	0.9691
1285	7.785	305	A	0.9691
1276	7.838	52.8	A	0.9691
1266	7.897	72.4	A	0.9691
1262	7.922	207	A	0.9691
1257	7.956	36.1	A	0.9691
1253	7.98	25.8	A	0.9691
1245	8.034	482	A	0.9691
1238	8.076	453	A	0.9691
1234	8.106	111	A	0.9691
1228	8.143	55.6	A	0.9691
1223	8.177	55.2	A	0.9691
1217	8.214	53.2	A	0.9691
1208	8.278	51.3	A	0.9691
1203	8.314	13.9	A	0.9691
1196	8.358	6.53	A	0.9691
1189	8.408	23	A	0.9691
1175	8.512	17.2	A	0.9691
1169	8.555	14.3	A	0.9691
1162	8.609	7.21	A	0.9691
1153	8.674	5.84	A	0.9691
1145	8.732	22.9	A	0.9691
1144	8.744	11.2	A	0.9691
1123	8.903	44.2	A	0.9691
1113	8.988	8.18	A	0.9691
1108	9.024	4.98	A	0.9691
1103	9.064	29.9	A	0.9691
1097	9.117	8.11	A	0.9691
1093	9.152	21.6	A	0.9691
1086	9.21	2.27	A	0.9691
1078	9.274	33.8	A	0.9794
1078	9.274	0.912	A	0.9691
1071	9.34	0.0008	A	0.9794
1049	9.528	4.18	A	0.9794
1044	9.578	10.9	A	0.9794
1005	9.946	1.38	A	0.9794
998.8	10.01	0.341	A	0.9794
985.6	10.15	1.2	A	0.9794
976.9	10.24	0.0254	A	0.9794
967	10.34	0.259	A	0.9794
962.3	10.39	0.0272	A	0.9794
957.9	10.44	0.0727	A	0.9794
956.9	10.45	0.194	A	0.9794
955.4	10.47	12.1	A	0.9794
952.9	10.49	0.0551	A	0.9794
941.8	10.62	0.0942	A	0.9794
938.1	10.66	0.731	A	0.9794
929.2	10.76	0.172	A	0.9794
912.1	10.96	0.0315	A	0.9794
902.9	11.08	17.5	A	0.9794
896	11.16	0.154	A	0.9794
889.7	11.24	0.171	A	0.9794
887.1	11.27	0.0099	A	0.9794
881.9	11.34	0.818	A	0.9794
880.1	11.36	0.0241	A	0.9794
870.6	11.49	0.103	A	0.9794
863.7	11.58	12.3	A	0.9794
853	11.72	0.0553	A	0.9794
838.8	11.92	36.9	A	0.9794
835.9	11.96	0.451	A	0.9794
820.6	12.19	22.3	A	0.9794
813.8	12.29	2.78	A	0.9794
810.3	12.34	1.64	A	0.9794
805.7	12.41	20.5	A	0.9794
802.9	12.45	3.99	A	0.9794
801.3	12.48	6.87	A	0.9794
797.9	12.53	4.24	A	0.9794
797.3	12.54	0.349	A	0.9794
795.1	12.58	15.3	A	0.9794
787.6	12.7	1.14	A	0.9794
783.1	12.77	7.5	A	0.9794
779.3	12.83	131	A	0.9794
759	13.17	60	A	0.9794
747.9	13.37	7.26	A	0.9794
744.2	13.44	14.5	A	0.9794
731.5	13.67	5.67	A	0.9794
726.6	13.76	2.52	A	0.9794
723.1	13.83	0.549	A	0.9794
719	13.91	0.828	A	0.9794
715.3	13.98	0.689	A	0.9794
709.5	14.1	2.41	A	0.9794
706.5	14.16	0.739	A	0.9794
701.6	14.25	0.626	A	0.9794
700.7	14.27	1.44	A	0.9794
694	14.41	2.27	A	0.9794
685.8	14.58	0.765	A	0.9794
671.2	14.9	5.3	A	0.9794
667.5	14.98	20	A	0.9794
666	15.02	3.39	A	0.9794
657.5	15.21	0.189	A	0.9794
654.1	15.29	4.73	A	0.9794
640.5	15.61	0.533	A	0.9794
634.2	15.77	1.23	A	0.9794
630	15.87	16.1	A	0.9794
624.9	16	0.553	A	0.9794
620.4	16.12	2.25	A	0.9794
615.1	16.26	2.75	A	0.9794
614.7	16.27	4.01	A	0.9794
610.5	16.38	0.361	A	0.9794
608.9	16.42	1.3	A	0.9794
601.9	16.62	0.457	A	0.9794
598.6	16.71	1.88	A	0.9794
594.7	16.81	4.72	A	0.9794
574.4	17.41	3.45	A	0.9794
572	17.48	0.344	A	0.9794
564	17.73	0.381	A	0.9794
558.9	17.89	2.02	A	0.9794
555.5	18	1.29	A	0.9794
549.4	18.2	2.74	A	0.9794
548.6	18.23	3.15	A	0.9794
541.5	18.47	0.272	A	0.9794
534.8	18.7	0.488	A	0.9794
531.9	18.8	0.709	A	0.9794
529.6	18.88	0.202	A	0.9794
524.7	19.06	0.196	A	0.9794
514.9	19.42	0.718	A	0.9794
501.9	19.92	0.309	A	0.9794
489.3	20.44	0.236	A	0.9794
479.7	20.85	0.173	A	0.9794
475.3	21.04	3.75	A	0.9794
472.8	21.15	0.74	A	0.9794
464.5	21.53	0.0402	A	0.9794
457.4	21.86	5.22	A	0.9794
454.6	22	0.204	A	0.9794
441.2	22.67	1.06	A	0.9794
424.8	23.54	1.16	A	0.9794
415.8	24.05	1.54	A	0.9794
409.7	24.41	1.59	A	0.9794
405.3	24.67	0.183	A	0.9794
384.3	26.02	0.169	A	0.9794
380.3	26.29	0.0569	A	0.9794
373.4	26.78	13.7	A	0.9794
353.2	28.31	3.28	A	0.9794
349.7	28.6	0.644	A	0.9794
347.2	28.8	3.31	A	0.9794
331.5	30.16	0.744	A	0.9794
321.2	31.13	3.62	A	0.9794
317.1	31.54	0.0523	A	0.9794
303.5	32.95	4.16	A	0.9794
300.5	33.28	8.41	A	0.9794
293.7	34.04	0.115	A	0.9794
283	35.33	2.15	A	0.9794
277	36.1	0.376	A	0.9794
273.4	36.57	0.742	A	0.9794
265.1	37.73	4.84	A	0.9794
263	38.03	0.0095	A	0.9794
215.5	46.41	0.388	A	0.9794
208.5	47.96	2.45	A	0.9794
198.3	50.43	0.296	A	0.9794
180.7	55.33	0.415	A	0.9794
176.9	56.54	0.341	A	0.9794
148.1	67.54	0.0953	A	0.9794
134.1	74.55	0.553	A	0.9794
123.2	81.16	1.31	A	0.9794
120.6	82.92	0.391	A	0.9794
111.4	89.76	0.18	A	0.9794
108.5	92.17	0.0172	A	0.9794
102.9	97.2	0.914	A	0.9794
90.32	110.7	1.25	A	0.9794
70.38	142.1	0.326	A	0.9794
59.84	167.1	1.45	A	0.9794
41.43	241.4	0.0057	A	0.9794
20.53	487	0.0894	A	0.9794
14.57	686.3	0.0069	A	0.9794
9.623	1039	0.0128	A	0.9794
7.184	1392	0.005	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