NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3127	3.198	0.0008	A	0.9597
3126	3.198	32.95	B	0.9597
3104	3.222	0.1988	A	0.9597
3104	3.222	262.1	B	0.9597
3101	3.225	0.9035	A	0.9597
3101	3.225	163.3	B	0.9597
3097	3.229	0.0064	A	0.9597
3096	3.229	23.76	B	0.9597
3091	3.235	0.4091	A	0.9597
3091	3.235	13.05	B	0.9597
3085	3.242	16.88	B	0.9597
3084	3.242	0.1616	A	0.9597
3082	3.245	0.0005	A	0.9597
3081	3.245	7	B	0.9597
3080	3.247	16.44	B	0.9597
3079	3.247	0	A	0.9597
3070	3.258	0.014	A	0.9597
3070	3.258	1.069	B	0.9597
3059	3.269	0.0269	A	0.9597
3059	3.269	226.1	B	0.9597
3043	3.286	1.352	A	0.9597
3043	3.286	124.6	B	0.9597
3043	3.287	0.021	A	0.9597
3042	3.287	58.57	B	0.9597
3041	3.288	1.338	A	0.9597
3041	3.288	119.2	B	0.9597
1608	6.217	0.0075	A	0.9691
1608	6.218	6.258	B	0.9691
1601	6.245	0.0252	A	0.9691
1592	6.283	891.6	B	0.9691
1591	6.285	1.246	A	0.9691
1585	6.308	112.6	B	0.9691
1584	6.314	0.7842	A	0.9691
1578	6.338	157.7	B	0.9691
1573	6.358	0.0163	A	0.9691
1572	6.363	82.94	B	0.9691
1567	6.383	0.507	A	0.9691
1565	6.391	1172	B	0.9691
1561	6.405	1.35	A	0.9691
1552	6.444	3851	B	0.9691
1539	6.496	0.2658	A	0.9691
1538	6.5	332.1	B	0.9691
1527	6.549	59.15	B	0.9691
1513	6.609	0.0738	A	0.9691
1504	6.647	60.32	B	0.9691
1497	6.681	1.756	A	0.9691
1491	6.707	0.0086	A	0.9691
1490	6.712	1.716	B	0.9691
1482	6.749	2.418	A	0.9691
1480	6.755	244.1	B	0.9691
1472	6.794	0.8489	A	0.9691
1468	6.811	315.5	B	0.9691
1465	6.827	0	A	0.9691
1461	6.844	189.7	B	0.9691
1451	6.893	31.4	B	0.9691
1442	6.933	0.126	A	0.9691
1431	6.988	0.2383	A	0.9691
1415	7.07	1.255	A	0.9691
1413	7.079	50.91	B	0.9691
1410	7.091	24.8	B	0.9691
1395	7.17	0.1918	A	0.9691
1392	7.182	21.66	B	0.9691
1377	7.26	0.0076	A	0.9691
1372	7.29	98.94	B	0.9691
1369	7.304	0.0612	A	0.9691
1360	7.351	78.91	B	0.9691
1359	7.356	0.3769	A	0.9691
1355	7.383	22.68	B	0.9691
1351	7.401	213.7	B	0.9691
1348	7.419	0.0011	A	0.9691
1341	7.457	0.0106	A	0.9691
1334	7.499	363.6	B	0.9691
1332	7.505	0.0803	A	0.9691
1325	7.546	39.58	B	0.9691
1322	7.563	0.0009	A	0.9691
1318	7.585	0.6947	A	0.9691
1314	7.611	33.72	B	0.9691
1313	7.618	755.5	B	0.9691
1309	7.639	0.153	A	0.9691
1305	7.66	0.0003	A	0.9691
1304	7.667	74.27	B	0.9691
1294	7.726	188.8	B	0.9691
1281	7.806	1.413	A	0.9691
1264	7.909	0.5399	A	0.9691
1259	7.941	479.5	B	0.9691
1252	7.988	0.0384	A	0.9691
1251	7.996	809.4	B	0.9691
1248	8.012	966.8	B	0.9691
1247	8.021	443.2	B	0.9691
1241	8.061	0.2869	A	0.9691
1234	8.102	0.9363	A	0.9691
1228	8.142	490.1	B	0.9691
1221	8.188	0.0288	A	0.9691
1209	8.269	5420	B	0.9691
1198	8.345	0.1378	A	0.9691
1194	8.377	20.23	B	0.9691
1190	8.403	10.13	A	0.9691
1178	8.489	0.0023	A	0.9691
1177	8.495	307	B	0.9691
1168	8.562	0.4672	A	0.9691
1164	8.591	186.6	B	0.9691
1159	8.63	0.2509	A	0.9691
1153	8.673	37.5	B	0.9691
1142	8.755	0.1668	A	0.9691
1137	8.793	25.59	B	0.9691
1118	8.944	0.0349	A	0.9691
1114	8.976	212.8	B	0.9691
1105	9.049	1.631	A	0.9691
1105	9.05	17.59	B	0.9691
1102	9.073	75.75	B	0.9691
1083	9.233	0.042	A	0.9794
1082	9.239	0.0167	A	0.9691
1077	9.286	29.19	B	0.9691
1072	9.329	0.6027	A	0.9794
1071	9.335	13.86	B	0.9794
1056	9.47	447.7	B	0.9794
1055	9.482	0.2743	A	0.9794
1038	9.637	45.82	B	0.9794
1026	9.75	0.556	A	0.9794
997.9	10.02	17.49	B	0.9794
997.6	10.02	0.0765	A	0.9794
989	10.11	0.7689	B	0.9794
945.7	10.57	0.2624	A	0.9794
935.4	10.69	0.0082	A	0.9794
935.4	10.69	0.0001	B	0.9794
918.9	10.88	0.6259	B	0.9794
917.8	10.9	0.9366	A	0.9794
916	10.92	0.1519	A	0.9794
914.8	10.93	1.079	B	0.9794
912.6	10.96	10.34	B	0.9794
899.2	11.12	0.229	B	0.9794
898.6	11.13	0.7318	A	0.9794
874.6	11.43	0.0969	A	0.9794
873.7	11.45	1.454	B	0.9794
870.6	11.49	335.4	B	0.9794
865.5	11.55	1.198	A	0.9794
849.8	11.77	0.0008	A	0.9794
845.7	11.82	10.02	B	0.9794
840.2	11.9	0.2784	B	0.9794
837.1	11.95	5.007	A	0.9794
832.5	12.01	1.504	B	0.9794
832.4	12.01	16.07	A	0.9794
823	12.15	0.0435	A	0.9794
815	12.27	3.608	B	0.9794
814.6	12.28	0.0024	A	0.9794
799	12.52	10.84	B	0.9794
797.2	12.54	23.65	B	0.9794
793.3	12.61	20.55	A	0.9794
792.5	12.62	0.2757	B	0.9794
790.8	12.64	0.6437	A	0.9794
787.6	12.7	1.257	A	0.9794
776.3	12.88	0.0753	B	0.9794
775.7	12.89	6.906	A	0.9794
769.7	12.99	1.223	B	0.9794
768.7	13.01	79.56	A	0.9794
762.1	13.12	12.88	B	0.9794
749	13.35	5.505	A	0.9794
747.5	13.38	71.05	A	0.9794
747.3	13.38	0.7325	B	0.9794
735.5	13.6	63.47	A	0.9794
735.2	13.6	2.953	B	0.9794
732.8	13.65	0.0053	A	0.9794
725.7	13.78	0.0558	A	0.9794
725.6	13.78	1.256	B	0.9794
718	13.93	4.982	A	0.9794
716.3	13.96	5.816	B	0.9794
710.1	14.08	1.802	B	0.9794
708	14.13	0.0385	A	0.9794
707.5	14.13	2.372	B	0.9794
694.9	14.39	17	B	0.9794
693.5	14.42	1.586	B	0.9794
687.8	14.54	0.0055	A	0.9794
682	14.66	12.57	A	0.9794
680.6	14.69	4.046	B	0.9794
662.5	15.09	0.0138	A	0.9794
662.3	15.1	11.48	B	0.9794
659.4	15.17	0.0074	A	0.9794
629.7	15.88	0.7295	B	0.9794
627.8	15.93	0.4383	A	0.9794
622.8	16.06	0.3408	B	0.9794
620.3	16.12	0.0285	A	0.9794
619.1	16.15	0.4526	B	0.9794
614.6	16.27	0.0468	A	0.9794
610.3	16.38	0.1981	A	0.9794
608.6	16.43	55.57	B	0.9794
606.1	16.5	10.41	B	0.9794
605.9	16.5	0.0328	A	0.9794
594.1	16.83	4.493	B	0.9794
578.8	17.28	1.891	A	0.9794
570.8	17.52	0.0459	A	0.9794
567.4	17.63	3.499	B	0.9794
565.7	17.68	0.0005	A	0.9794
560.7	17.83	0.6275	B	0.9794
555.3	18.01	0.4826	B	0.9794
548.6	18.23	0.5651	B	0.9794
533.8	18.73	0.0155	A	0.9794
530.8	18.84	41.43	B	0.9794
524.9	19.05	0.0181	A	0.9794
516.4	19.37	0.0005	A	0.9794
515.2	19.41	0.5242	B	0.9794
507.6	19.7	0.0879	A	0.9794
498.8	20.05	24.46	B	0.9794
489.9	20.41	0.6381	B	0.9794
487.8	20.5	0.0946	A	0.9794
480.7	20.8	1.829	B	0.9794
477.4	20.95	0.6713	A	0.9794
457	21.88	0.2033	A	0.9794
453.1	22.07	3.594	B	0.9794
442.4	22.6	0.1156	B	0.9794
440	22.73	2.332	A	0.9794
434.9	22.99	7.265	B	0.9794
428.4	23.34	0.0203	A	0.9794
418.1	23.92	139.3	B	0.9794
410.3	24.37	0.001	A	0.9794
400.5	24.97	0.287	B	0.9794
376.7	26.55	0.2114	A	0.9794
364.2	27.46	0.0107	A	0.9794
340.6	29.36	0.1612	A	0.9794
337.5	29.63	3.338	B	0.9794
333.8	29.95	1.349	A	0.9794
324.7	30.8	43.07	B	0.9794
318.2	31.43	1.535	B	0.9794
314.8	31.76	14	B	0.9794
312.1	32.04	0.0031	A	0.9794
294.6	33.95	0.0087	A	0.9794
293.6	34.06	0.0217	B	0.9794
289.8	34.51	0.597	B	0.9794
276.9	36.11	0.247	A	0.9794
271.7	36.8	2.17	B	0.9794
259.6	38.52	0.1258	A	0.9794
235.9	42.4	0.0081	A	0.9794
222.8	44.88	3.022	B	0.9794
189	52.9	0.9153	B	0.9794
182	54.93	0.266	A	0.9794
171.2	58.43	0.1003	A	0.9794
149.9	66.7	0.042	A	0.9794
141.4	70.71	0.0424	A	0.9794
139.6	71.65	0.1099	B	0.9794
134.4	74.43	0.0713	B	0.9794
122.1	81.88	1.47	A	0.9794
120.4	83.08	0.0489	B	0.9794
112.8	88.65	0.0076	A	0.9794
80.98	123.5	0.2189	B	0.9794
75.54	132.4	0.0118	B	0.9794
69.59	143.7	0.0464	A	0.9794
67.26	148.7	0.0351	B	0.9794
58.77	170.2	0.3152	A	0.9794
30.32	329.9	0.0103	A	0.9794
29.68	336.9	0.0038	B	0.9794
11.97	835.5	0.002	B	0.9794
11	909	0.0006	A	0.9794
7.51	1332	0.0073	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