NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3129	3.196	26.1	A	0.9597
3105	3.221	105	A	0.9597
3103	3.222	135	A	0.9597
3102	3.224	53.2	A	0.9597
3100	3.226	35.9	A	0.9597
3098	3.228	40.1	A	0.9597
3096	3.23	5.65	A	0.9597
3094	3.232	17.3	A	0.9597
3089	3.237	3.42	A	0.9597
3084	3.242	22.9	A	0.9597
3083	3.244	1.1	A	0.9597
3082	3.245	1.29	A	0.9597
3080	3.247	9.97	A	0.9597
3078	3.249	3.3	A	0.9597
3072	3.255	1.36	A	0.9597
3069	3.258	3.77	A	0.9597
3066	3.262	1	A	0.9597
3059	3.269	73.8	A	0.9597
3058	3.271	83.6	A	0.9597
3045	3.284	68.5	A	0.9597
3042	3.287	22.2	A	0.9597
3042	3.288	64.7	A	0.9597
3041	3.288	18.7	A	0.9597
3041	3.289	94.3	A	0.9597
1612	6.203	31.1	A	0.9691
1607	6.222	1.04	A	0.9691
1605	6.232	126	A	0.9691
1598	6.26	1.68	A	0.9691
1590	6.289	64.7	A	0.9691
1588	6.296	14.5	A	0.9691
1584	6.315	345	A	0.9691
1580	6.329	83.1	A	0.9691
1576	6.347	440	A	0.9691
1573	6.358	113	A	0.9691
1569	6.373	5.85	A	0.9691
1560	6.411	1.12e+3	A	0.9691
1551	6.446	12.6	A	0.9691
1544	6.477	9.17	A	0.9691
1536	6.512	66.9	A	0.9691
1533	6.524	6.4	A	0.9691
1527	6.55	126	A	0.9691
1521	6.576	78.4	A	0.9691
1510	6.621	19.5	A	0.9691
1501	6.661	28.7	A	0.9691
1494	6.693	15.6	A	0.9691
1490	6.712	153	A	0.9691
1483	6.745	4.4	A	0.9691
1474	6.783	6.8	A	0.9691
1472	6.794	50.7	A	0.9691
1463	6.836	2.74	A	0.9691
1460	6.85	22.8	A	0.9691
1453	6.884	86.3	A	0.9691
1442	6.935	10.4	A	0.9691
1436	6.964	36.1	A	0.9691
1429	6.998	1.66	A	0.9691
1425	7.019	4.71	A	0.9691
1413	7.075	3.65	A	0.9691
1402	7.133	3.86	A	0.9691
1396	7.162	15.1	A	0.9691
1390	7.195	2.79	A	0.9691
1386	7.215	1.73	A	0.9691
1378	7.255	0.432	A	0.9691
1374	7.279	3.98	A	0.9691
1366	7.318	6.24	A	0.9691
1360	7.352	6.2	A	0.9691
1352	7.395	51.7	A	0.9691
1350	7.409	15.1	A	0.9691
1344	7.442	96.7	A	0.9691
1336	7.484	8.23	A	0.9691
1333	7.502	44.5	A	0.9691
1332	7.509	178	A	0.9691
1330	7.517	64.4	A	0.9691
1327	7.533	21.2	A	0.9691
1321	7.571	87.9	A	0.9691
1319	7.58	38.8	A	0.9691
1315	7.602	38.8	A	0.9691
1310	7.632	124	A	0.9691
1306	7.657	143	A	0.9691
1303	7.672	349	A	0.9691
1288	7.764	273	A	0.9691
1286	7.777	242	A	0.9691
1275	7.845	180	A	0.9691
1266	7.902	207	A	0.9691
1256	7.961	42	A	0.9691
1253	7.983	157	A	0.9691
1249	8.009	56.2	A	0.9691
1245	8.034	476	A	0.9691
1238	8.078	374	A	0.9691
1231	8.124	90.9	A	0.9691
1225	8.163	79.4	A	0.9691
1217	8.218	22.7	A	0.9691
1212	8.254	190	A	0.9691
1205	8.298	173	A	0.9691
1204	8.308	42.3	A	0.9691
1192	8.387	20.2	A	0.9691
1182	8.458	12.7	A	0.9691
1173	8.528	5.29	A	0.9691
1165	8.586	13.7	A	0.9691
1163	8.6	5.21	A	0.9691
1157	8.643	6.51	A	0.9691
1151	8.687	8.53	A	0.9691
1137	8.791	2.08	A	0.9691
1132	8.838	23.4	A	0.9691
1120	8.93	32.1	A	0.9691
1108	9.025	14.7	A	0.9691
1106	9.04	23.2	A	0.9691
1099	9.1	16.8	A	0.9691
1094	9.143	17.9	A	0.9691
1083	9.238	14.2	A	0.9794
1079	9.265	16	A	0.9691
1073	9.323	1.76	A	0.9794
1062	9.414	32.7	A	0.9794
1061	9.429	0.474	A	0.9794
1049	9.532	93.4	A	0.9794
1037	9.64	60.9	A	0.9794
999.4	10.01	18	A	0.9794
995.8	10.04	16.8	A	0.9794
985.4	10.15	5.48	A	0.9794
957.2	10.45	1.66	A	0.9794
933.6	10.71	0.0059	A	0.9794
932.8	10.72	0.0232	A	0.9794
930.3	10.75	2.98	A	0.9794
918.4	10.89	0.453	A	0.9794
916.4	10.91	0.335	A	0.9794
909.1	11	1.5	A	0.9794
907.8	11.02	6.64	A	0.9794
903.8	11.06	0.156	A	0.9794
895.5	11.17	1.38	A	0.9794
889.3	11.25	0.288	A	0.9794
886.8	11.28	9.6	A	0.9794
871.2	11.48	0.911	A	0.9794
866.2	11.54	0.87	A	0.9794
859.7	11.63	1.69	A	0.9794
847.3	11.8	0.604	A	0.9794
844.6	11.84	16.9	A	0.9794
836.9	11.95	2.34	A	0.9794
835.2	11.97	54	A	0.9794
830.1	12.05	0.129	A	0.9794
814.7	12.27	1.28	A	0.9794
807.6	12.38	4.08	A	0.9794
807.4	12.39	0.624	A	0.9794
801.4	12.48	2.43	A	0.9794
801.3	12.48	3.62	A	0.9794
786	12.72	4.92	A	0.9794
782.2	12.78	1.01	A	0.9794
779.3	12.83	10.4	A	0.9794
777.9	12.86	9.34	A	0.9794
771.6	12.96	24.8	A	0.9794
767.4	13.03	20.5	A	0.9794
766.9	13.04	25	A	0.9794
764.4	13.08	67.7	A	0.9794
761.9	13.12	2.04	A	0.9794
744	13.44	28.7	A	0.9794
743.6	13.45	62.4	A	0.9794
738.2	13.55	1.03	A	0.9794
728.5	13.73	2.97	A	0.9794
722	13.85	17.9	A	0.9794
719.9	13.89	1.63	A	0.9794
714.1	14	1.41	A	0.9794
710.1	14.08	0.707	A	0.9794
708	14.13	2.66	A	0.9794
706.5	14.15	2.5	A	0.9794
703.3	14.22	3.61	A	0.9794
702.4	14.24	11	A	0.9794
695.1	14.39	1.12	A	0.9794
683.6	14.63	1.02	A	0.9794
677.3	14.77	6.78	A	0.9794
667.8	14.97	0.473	A	0.9794
666.4	15.01	6.23	A	0.9794
651.4	15.35	3.24	A	0.9794
649	15.41	0.689	A	0.9794
643.8	15.53	0.555	A	0.9794
636.7	15.71	7.5	A	0.9794
630	15.87	0.161	A	0.9794
622.3	16.07	3.29	A	0.9794
617.2	16.2	9.88	A	0.9794
614.3	16.28	0.322	A	0.9794
613.2	16.31	0.003	A	0.9794
606.9	16.48	2.3	A	0.9794
605.7	16.51	4.42	A	0.9794
602.7	16.59	0.738	A	0.9794
597.2	16.75	0.226	A	0.9794
592.2	16.89	0.642	A	0.9794
588.2	17	2.89	A	0.9794
578.9	17.28	0.208	A	0.9794
572.8	17.46	0.45	A	0.9794
567.9	17.61	0.199	A	0.9794
563.1	17.76	0.0154	A	0.9794
549.8	18.19	20.4	A	0.9794
548.6	18.23	7.12	A	0.9794
540.8	18.49	0.129	A	0.9794
536	18.66	1.77	A	0.9794
534.4	18.71	0.189	A	0.9794
530.8	18.84	0.234	A	0.9794
526.3	19	1.21	A	0.9794
517	19.34	6.17	A	0.9794
494.6	20.22	0.43	A	0.9794
493.9	20.25	0.119	A	0.9794
485	20.62	0.118	A	0.9794
476.1	21	0.519	A	0.9794
474.3	21.08	2.77	A	0.9794
473	21.14	2	A	0.9794
457.6	21.85	27.1	A	0.9794
455.5	21.96	3.82	A	0.9794
446.3	22.41	1.61	A	0.9794
443.5	22.55	0.293	A	0.9794
425.9	23.48	1.19	A	0.9794
397.2	25.17	0.535	A	0.9794
393.8	25.39	3.28	A	0.9794
384.4	26.01	0.027	A	0.9794
383.3	26.09	1.41	A	0.9794
381.6	26.21	0.677	A	0.9794
367.2	27.23	1.12	A	0.9794
356.4	28.06	0.337	A	0.9794
331.2	30.19	4.52	A	0.9794
326.9	30.59	0.801	A	0.9794
326.2	30.66	1.29	A	0.9794
314.5	31.8	0.0474	A	0.9794
301	33.22	1.48	A	0.9794
295.4	33.85	0.132	A	0.9794
289.8	34.51	0.206	A	0.9794
287.5	34.78	8.07	A	0.9794
279	35.84	0.484	A	0.9794
266.7	37.5	8.46	A	0.9794
261.1	38.3	1.03	A	0.9794
245	40.81	0.195	A	0.9794
223.3	44.79	1.28	A	0.9794
206.6	48.39	1.73	A	0.9794
198.9	50.27	0.0669	A	0.9794
181.9	54.99	0.161	A	0.9794
168.3	59.41	0.667	A	0.9794
151.9	65.85	0.0871	A	0.9794
140.3	71.28	0.0853	A	0.9794
137.2	72.86	0.466	A	0.9794
118.3	84.51	0.706	A	0.9794
112.5	88.9	0.11	A	0.9794
109.5	91.34	0.021	A	0.9794
90.76	110.2	0.0661	A	0.9794
73.74	135.6	0.19	A	0.9794
71.83	139.2	0.335	A	0.9794
54.03	185.1	0.119	A	0.9794
34.98	285.9	0.0047	A	0.9794
27.54	363.1	0.0176	A	0.9794
19.73	506.9	0.0009	A	0.9794
16.36	611.4	0.0051	A	0.9794
8.84	1131	0.007	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