NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	7.077	A	0.9597
3123	3.202	28.13	A	0.9597
3118	3.207	39.1	A	0.9597
3110	3.215	27.37	A	0.9597
3108	3.218	68.92	A	0.9597
3103	3.222	55.4	A	0.9597
3100	3.226	82.21	A	0.9597
3100	3.226	125.1	A	0.9597
3098	3.228	14.84	A	0.9597
3092	3.235	13.97	A	0.9597
3091	3.236	2.57	A	0.9597
3088	3.238	1.813	A	0.9597
3085	3.241	5.019	A	0.9597
3085	3.242	1.823	A	0.9597
3083	3.244	10.6	A	0.9597
3082	3.245	30.74	A	0.9597
3080	3.247	2.396	A	0.9597
3080	3.247	2.533	A	0.9597
3078	3.249	13.12	A	0.9597
3070	3.257	0.9236	A	0.9597
3062	3.266	121.3	A	0.9597
3059	3.269	59.61	A	0.9597
3059	3.27	94.77	A	0.9597
3053	3.275	13.84	A	0.9597
3046	3.283	41.66	A	0.9597
3044	3.286	180	A	0.9597
3043	3.287	55.39	A	0.9597
3042	3.287	17.94	A	0.9597
3042	3.288	199	A	0.9597
3038	3.292	84.45	A	0.9597
1608	6.22	66.41	A	0.9691
1607	6.222	8.254	A	0.9691
1606	6.227	7.127	A	0.9691
1594	6.274	91.26	A	0.9691
1593	6.279	379.7	A	0.9691
1590	6.289	126.9	A	0.9691
1582	6.32	660.2	A	0.9691
1580	6.33	123.4	A	0.9691
1579	6.334	41.18	A	0.9691
1570	6.369	95.97	A	0.9691
1564	6.395	763	A	0.9691
1563	6.396	185.7	A	0.9691
1559	6.416	2111	A	0.9691
1553	6.437	2258	A	0.9691
1542	6.484	154.8	A	0.9691
1536	6.509	68.75	A	0.9691
1536	6.511	666.7	A	0.9691
1517	6.592	144	A	0.9691
1500	6.667	55.27	A	0.9691
1499	6.671	3.503	A	0.9691
1490	6.711	195.8	A	0.9691
1489	6.718	51.15	A	0.9691
1486	6.73	6.8	A	0.9691
1480	6.758	60.67	A	0.9691
1474	6.783	553	A	0.9691
1468	6.814	189.4	A	0.9691
1466	6.823	18.74	A	0.9691
1454	6.877	310.1	A	0.9691
1449	6.903	220.5	A	0.9691
1445	6.92	220.5	A	0.9691
1436	6.964	364.7	A	0.9691
1428	7.003	515.7	A	0.9691
1421	7.038	1170	A	0.9691
1417	7.057	193.7	A	0.9691
1410	7.09	636.4	A	0.9691
1394	7.172	39.02	A	0.9691
1392	7.185	253.7	A	0.9691
1386	7.216	58.88	A	0.9691
1368	7.308	436.3	A	0.9691
1355	7.378	2.009	A	0.9691
1351	7.402	23.19	A	0.9691
1346	7.429	30.77	A	0.9691
1343	7.445	188.2	A	0.9691
1340	7.461	126.7	A	0.9691
1334	7.499	113.3	A	0.9691
1332	7.508	134.5	A	0.9691
1327	7.536	217.9	A	0.9691
1321	7.572	125	A	0.9691
1318	7.587	39.89	A	0.9691
1313	7.613	157.3	A	0.9691
1311	7.63	80.06	A	0.9691
1308	7.643	88.14	A	0.9691
1306	7.659	94.37	A	0.9691
1297	7.71	164.5	A	0.9691
1292	7.739	193.3	A	0.9691
1287	7.769	753.9	A	0.9691
1278	7.824	239.9	A	0.9691
1270	7.877	69.03	A	0.9691
1266	7.899	193.5	A	0.9691
1261	7.929	8.591	A	0.9691
1255	7.971	641.3	A	0.9691
1253	7.981	3.161	A	0.9691
1247	8.017	27.45	A	0.9691
1242	8.054	750.1	A	0.9691
1235	8.099	247.6	A	0.9691
1228	8.146	187.3	A	0.9691
1227	8.15	1913	A	0.9691
1216	8.224	336.3	A	0.9691
1209	8.272	561.3	A	0.9691
1201	8.329	287.7	A	0.9691
1191	8.395	212.5	A	0.9691
1186	8.435	271.6	A	0.9691
1184	8.449	18	A	0.9691
1165	8.582	87.35	A	0.9691
1165	8.587	15.28	A	0.9691
1163	8.598	64.89	A	0.9691
1152	8.681	53.08	A	0.9691
1142	8.757	41.78	A	0.9691
1140	8.775	17.28	A	0.9691
1116	8.964	31.33	A	0.9691
1115	8.967	804.7	A	0.9691
1111	9	2.07	A	0.9691
1104	9.057	289.1	A	0.9691
1102	9.072	309.5	A	0.9691
1099	9.099	53.16	A	0.9691
1091	9.164	146.7	A	0.9691
1083	9.232	282.7	A	0.9794
1077	9.287	230	A	0.9794
1072	9.326	2158	A	0.9794
1070	9.343	16.97	A	0.9794
1066	9.385	230.7	A	0.9794
1058	9.453	47.99	A	0.9794
1045	9.572	138.1	A	0.9794
1031	9.703	1250	A	0.9794
1018	9.826	5731	A	0.9794
999.9	10	17.13	A	0.9794
996.8	10.03	377.3	A	0.9794
994.5	10.06	159.8	A	0.9794
988	10.12	291.2	A	0.9794
949.4	10.53	1.026e+4	A	0.9794
941.1	10.63	19.61	A	0.9794
933.7	10.71	0.0055	A	0.9794
933.1	10.72	0.0447	A	0.9794
927.9	10.78	15.33	A	0.9794
919.7	10.87	3480	A	0.9794
918.2	10.89	372.3	A	0.9794
916.9	10.91	24.29	A	0.9794
908.1	11.01	3.686	A	0.9794
902.3	11.08	17.28	A	0.9794
899.3	11.12	3.211	A	0.9794
898.1	11.13	1.583	A	0.9794
884.9	11.3	2282	A	0.9794
882.9	11.33	507.2	A	0.9794
865.2	11.56	8.48	A	0.9794
845.8	11.82	5.446	A	0.9794
845.3	11.83	0.7711	A	0.9794
842	11.88	5.874	A	0.9794
840.2	11.9	5.965	A	0.9794
839.1	11.92	174.3	A	0.9794
837.4	11.94	348.9	A	0.9794
833.9	11.99	5.194	A	0.9794
820.4	12.19	19.28	A	0.9794
817.8	12.23	20.48	A	0.9794
811.4	12.32	65.56	A	0.9794
809.2	12.36	7.893	A	0.9794
804.4	12.43	12.97	A	0.9794
802.9	12.46	2.619	A	0.9794
797.8	12.53	82.15	A	0.9794
787.1	12.71	3.379	A	0.9794
786.5	12.71	25.81	A	0.9794
784.9	12.74	24.94	A	0.9794
781.4	12.8	3.522	A	0.9794
774.6	12.91	19.75	A	0.9794
769.8	12.99	835.9	A	0.9794
767.5	13.03	45.87	A	0.9794
754.3	13.26	4.974	A	0.9794
749.3	13.35	109.4	A	0.9794
747.3	13.38	74.15	A	0.9794
746	13.4	28.39	A	0.9794
744.9	13.42	76.49	A	0.9794
740.6	13.5	4.405	A	0.9794
736.6	13.58	33.04	A	0.9794
726.8	13.76	10.36	A	0.9794
725.6	13.78	7.867	A	0.9794
718.6	13.92	6.634	A	0.9794
716.9	13.95	6.52	A	0.9794
716.1	13.96	111.6	A	0.9794
708.7	14.11	76.62	A	0.9794
701.5	14.26	0.5179	A	0.9794
696.3	14.36	6.986	A	0.9794
691.1	14.47	42.44	A	0.9794
684.7	14.6	60.39	A	0.9794
678	14.75	0.8093	A	0.9794
674.6	14.82	11.9	A	0.9794
665.8	15.02	9.544	A	0.9794
655.6	15.25	27.25	A	0.9794
653.7	15.3	5.372	A	0.9794
651	15.36	465.9	A	0.9794
635.8	15.73	38.58	A	0.9794
625.4	15.99	48.09	A	0.9794
624.3	16.02	79.31	A	0.9794
619.6	16.14	130.6	A	0.9794
615.8	16.24	101.9	A	0.9794
610.1	16.39	0.373	A	0.9794
607.7	16.46	3.258	A	0.9794
605.8	16.51	13.62	A	0.9794
602.8	16.59	1.737	A	0.9794
595.3	16.8	107.9	A	0.9794
583.4	17.14	3.643	A	0.9794
581	17.21	4.942	A	0.9794
560.7	17.83	71.22	A	0.9794
551.8	18.12	9.266	A	0.9794
550.1	18.18	1.352	A	0.9794
545.8	18.32	15.03	A	0.9794
545.1	18.35	5.496	A	0.9794
526.9	18.98	5.418	A	0.9794
522.3	19.15	14.15	A	0.9794
505.6	19.78	1.684	A	0.9794
504.5	19.82	0.314	A	0.9794
489.3	20.44	0.4267	A	0.9794
484.4	20.64	0.0532	A	0.9794
480.5	20.81	2.359	A	0.9794
471.6	21.21	13.71	A	0.9794
465.7	21.47	36.88	A	0.9794
461.3	21.68	93.67	A	0.9794
454.9	21.98	52.21	A	0.9794
449.5	22.25	74.56	A	0.9794
439.4	22.76	46.33	A	0.9794
434.5	23.01	440.7	A	0.9794
427.5	23.39	103.8	A	0.9794
418.2	23.91	16.57	A	0.9794
414.2	24.15	120.1	A	0.9794
411	24.33	120.1	A	0.9794
408.5	24.48	8.773	A	0.9794
398.7	25.08	128.6	A	0.9794
390.4	25.61	19.62	A	0.9794
387.9	25.78	26.47	A	0.9794
359.9	27.78	0.3245	A	0.9794
348.7	28.68	51.95	A	0.9794
334.5	29.9	10.29	A	0.9794
326.7	30.61	1.925	A	0.9794
316.9	31.56	0.5751	A	0.9794
307.6	32.51	0.5404	A	0.9794
302.7	33.04	5.13	A	0.9794
299.3	33.41	136.1	A	0.9794
291.8	34.26	0.9175	A	0.9794
274.9	36.38	1.367	A	0.9794
272.6	36.68	0.346	A	0.9794
245.5	40.74	9.145	A	0.9794
238.7	41.9	3.483	A	0.9794
213	46.95	0.4321	A	0.9794
200.9	49.78	0.7661	A	0.9794
181.5	55.1	1.032	A	0.9794
175.7	56.91	0.8963	A	0.9794
158.7	63	0.0296	A	0.9794
151.9	65.85	0.0588	A	0.9794
138.9	71.97	2.674	A	0.9794
136.5	73.26	0.6179	A	0.9794
122	81.99	0.2461	A	0.9794
113.6	88.04	1.462	A	0.9794
110.5	90.52	1.228	A	0.9794
101.5	98.52	0.084	A	0.9794
95.33	104.9	0.2912	A	0.9794
90.63	110.3	1.054	A	0.9794
71.43	140	0.015	A	0.9794
69.08	144.8	0.0223	A	0.9794
53.05	188.5	0.108	A	0.9794
50.68	197.3	0.1945	A	0.9794
32.02	312.3	0.0338	A	0.9794
21.48	465.6	0.0693	A	0.9794
17.37	575.8	0.0476	A	0.9794
14.03	712.6	0.0119	A	0.9794
8.404	1190	0.1815	A	0.9794
6.81	1468	0.0153	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