NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.17	16.49	A	0.9597
3150	3.175	11	A	0.9597
3147	3.177	14.57	A	0.9597
3130	3.195	1.5	A	0.9597
3128	3.197	20.28	A	0.9597
3120	3.205	38.08	A	0.9597
3119	3.206	34.22	A	0.9597
3118	3.207	65.15	A	0.9597
3113	3.213	0.7554	A	0.9597
3106	3.22	0.7922	A	0.9597
3103	3.223	19.35	A	0.9597
3102	3.224	0.9343	A	0.9597
3100	3.225	9.865	A	0.9597
3100	3.226	3.611	A	0.9597
3099	3.227	3.986	A	0.9597
3098	3.228	11.79	A	0.9597
3096	3.23	3.689	A	0.9597
3093	3.233	12.95	A	0.9597
3086	3.241	20.03	A	0.9597
3084	3.242	16.94	A	0.9597
3083	3.243	29.84	A	0.9597
3081	3.245	14.71	A	0.9597
3081	3.246	14.07	A	0.9597
3078	3.248	10.01	A	0.9597
3073	3.254	0.5547	A	0.9597
3072	3.255	0.2913	A	0.9597
3071	3.257	0.0627	A	0.9597
3070	3.258	0.1626	A	0.9597
1615	6.192	0.1476	A	0.9691
1613	6.2	1.065	A	0.9691
1611	6.208	22.81	A	0.9691
1606	6.225	13.64	A	0.9691
1601	6.245	156.3	A	0.9691
1596	6.264	121.8	A	0.9691
1587	6.301	450.7	A	0.9691
1585	6.31	191.2	A	0.9691
1582	6.322	237.4	A	0.9691
1578	6.338	157.6	A	0.9691
1574	6.352	233.8	A	0.9691
1571	6.365	35.98	A	0.9691
1570	6.37	476.7	A	0.9691
1561	6.407	188.8	A	0.9691
1553	6.441	297	A	0.9691
1541	6.488	55.47	A	0.9691
1529	6.542	31.33	A	0.9691
1524	6.562	150	A	0.9691
1515	6.6	99.84	A	0.9691
1503	6.655	6.636	A	0.9691
1500	6.665	9.136	A	0.9691
1495	6.688	37.76	A	0.9691
1489	6.716	37.49	A	0.9691
1480	6.757	13.42	A	0.9691
1475	6.782	165.2	A	0.9691
1467	6.815	53.77	A	0.9691
1465	6.827	29.42	A	0.9691
1460	6.848	33.87	A	0.9691
1456	6.869	180.3	A	0.9691
1453	6.882	5.587	A	0.9691
1447	6.91	175.5	A	0.9691
1439	6.95	62.74	A	0.9691
1435	6.971	0.4713	A	0.9691
1432	6.983	0.7681	A	0.9691
1421	7.038	31.96	A	0.9691
1413	7.079	137.9	A	0.9691
1403	7.126	22.7	A	0.9691
1382	7.237	38.45	A	0.9691
1376	7.268	21.92	A	0.9691
1375	7.272	62	A	0.9691
1371	7.293	1.918	A	0.9691
1361	7.349	23.44	A	0.9691
1357	7.367	117.5	A	0.9691
1351	7.404	439.7	A	0.9691
1345	7.433	17.66	A	0.9691
1340	7.46	38.95	A	0.9691
1335	7.49	79.02	A	0.9691
1332	7.509	110.9	A	0.9691
1331	7.515	75.87	A	0.9691
1327	7.538	8.727	A	0.9691
1325	7.545	93.84	A	0.9691
1320	7.577	122.3	A	0.9691
1316	7.599	268.3	A	0.9691
1313	7.618	117.5	A	0.9691
1304	7.669	14.12	A	0.9691
1298	7.704	350.9	A	0.9691
1290	7.752	167.8	A	0.9691
1286	7.779	208.4	A	0.9691
1279	7.816	97.29	A	0.9691
1275	7.843	34.08	A	0.9691
1266	7.902	92.29	A	0.9691
1254	7.973	42.08	A	0.9691
1252	7.99	41.28	A	0.9691
1244	8.04	13.23	A	0.9691
1242	8.053	44.61	A	0.9691
1238	8.078	380.5	A	0.9691
1228	8.142	336	A	0.9691
1226	8.157	219.1	A	0.9691
1216	8.225	73.19	A	0.9691
1212	8.254	237.4	A	0.9691
1207	8.283	236.3	A	0.9691
1186	8.431	17.16	A	0.9691
1180	8.476	0.27	A	0.9691
1179	8.483	85.04	A	0.9691
1176	8.504	10.1	A	0.9691
1171	8.537	4.11	A	0.9691
1169	8.553	34.67	A	0.9691
1164	8.592	30.79	A	0.9691
1143	8.753	49.5	A	0.9691
1133	8.824	4.038	A	0.9691
1129	8.86	2.462	A	0.9691
1118	8.947	3.808	A	0.9691
1109	9.014	6.438	A	0.9691
1107	9.032	0.2319	A	0.9691
1092	9.158	25.88	A	0.9691
1085	9.214	53.68	A	0.9691
1085	9.214	17.05	A	0.9794
1076	9.295	5.781	A	0.9794
1070	9.348	11.43	A	0.9794
1068	9.364	3.86	A	0.9794
1063	9.405	3.451	A	0.9794
1053	9.497	33.65	A	0.9794
1050	9.525	4.056	A	0.9794
1029	9.717	70.95	A	0.9794
1002	9.979	8.492	A	0.9794
1002	9.983	11.73	A	0.9794
997.1	10.03	49.74	A	0.9794
989.6	10.1	2.403	A	0.9794
976	10.25	0.0119	A	0.9794
975.2	10.25	0.0279	A	0.9794
974	10.27	0.0467	A	0.9794
967.6	10.34	0.0156	A	0.9794
961	10.41	0.0091	A	0.9794
958.1	10.44	0.1275	A	0.9794
931.9	10.73	1.087	A	0.9794
929.6	10.76	1.112	A	0.9794
929.5	10.76	16.19	A	0.9794
928.1	10.77	0.5077	A	0.9794
926.3	10.8	0.3946	A	0.9794
918.3	10.89	0.0136	A	0.9794
911.7	10.97	22.85	A	0.9794
902	11.09	40.93	A	0.9794
888.9	11.25	0.3944	A	0.9794
885.5	11.29	0.0308	A	0.9794
860.5	11.62	5.632	A	0.9794
856.2	11.68	0.6557	A	0.9794
854	11.71	1.165	A	0.9794
853.2	11.72	0.1042	A	0.9794
847.4	11.8	42.81	A	0.9794
843.7	11.85	11.96	A	0.9794
842	11.88	23.02	A	0.9794
830.4	12.04	28.51	A	0.9794
824.7	12.13	2.778	A	0.9794
816.3	12.25	4.535	A	0.9794
810	12.35	23.59	A	0.9794
799.5	12.51	3.002	A	0.9794
797.9	12.53	8.905	A	0.9794
792	12.63	36.22	A	0.9794
790.6	12.65	29	A	0.9794
778.3	12.85	6.896	A	0.9794
766.9	13.04	33.01	A	0.9794
763.8	13.09	4.559	A	0.9794
761	13.14	9.05	A	0.9794
758	13.19	46.89	A	0.9794
756.5	13.22	55.96	A	0.9794
755.4	13.24	28.83	A	0.9794
747.9	13.37	8.325	A	0.9794
744.1	13.44	40.57	A	0.9794
740.9	13.5	3.346	A	0.9794
731.4	13.67	54.13	A	0.9794
722.5	13.84	1.484	A	0.9794
720.7	13.88	1.162	A	0.9794
716.6	13.95	0.6506	A	0.9794
711	14.06	15.27	A	0.9794
707.3	14.14	21.36	A	0.9794
698.9	14.31	0.8741	A	0.9794
697.8	14.33	6.905	A	0.9794
690.9	14.47	0.3718	A	0.9794
684	14.62	3.46	A	0.9794
677	14.77	0.5864	A	0.9794
668.7	14.95	0.5635	A	0.9794
666.9	14.99	10.41	A	0.9794
661.7	15.11	1.293	A	0.9794
650.6	15.37	29.71	A	0.9794
642.7	15.56	0.4456	A	0.9794
637.6	15.68	22.9	A	0.9794
631.3	15.84	1.003	A	0.9794
630.7	15.86	25.51	A	0.9794
625.6	15.98	7.146	A	0.9794
619.6	16.14	3.738	A	0.9794
617.8	16.19	0.4545	A	0.9794
610.8	16.37	20.74	A	0.9794
604.4	16.55	0.9943	A	0.9794
602.3	16.6	4.481	A	0.9794
596.2	16.77	0.2742	A	0.9794
571.8	17.49	2.838	A	0.9794
571.3	17.5	1.604	A	0.9794
565.5	17.68	1.014	A	0.9794
562.6	17.77	3.12	A	0.9794
549	18.22	3.773	A	0.9794
548.5	18.23	0.1607	A	0.9794
541.6	18.46	3.461	A	0.9794
535.8	18.66	0.037	A	0.9794
533.6	18.74	2.638	A	0.9794
527.5	18.96	1.478	A	0.9794
521.7	19.17	4.099	A	0.9794
505.2	19.8	0.0875	A	0.9794
496.7	20.13	1.07	A	0.9794
483.3	20.69	4.637	A	0.9794
476.1	21	0.1069	A	0.9794
471.3	21.22	0.629	A	0.9794
469.2	21.31	0.8755	A	0.9794
449.8	22.23	2.509	A	0.9794
448.3	22.31	5.081	A	0.9794
441.7	22.64	1.24	A	0.9794
437.9	22.84	0.8726	A	0.9794
430.9	23.21	0.3693	A	0.9794
425.4	23.51	11.84	A	0.9794
416	24.04	2.606	A	0.9794
414.7	24.11	3.309	A	0.9794
404.4	24.73	0.3146	A	0.9794
391.2	25.56	0.7509	A	0.9794
388	25.77	4.617	A	0.9794
380.4	26.29	0.1118	A	0.9794
360.3	27.76	1.04	A	0.9794
350.3	28.55	0.5884	A	0.9794
342.9	29.16	8.499	A	0.9794
333.8	29.96	0.0708	A	0.9794
306.2	32.66	1.757	A	0.9794
303.3	32.97	4.735	A	0.9794
292.5	34.19	1.678	A	0.9794
289.4	34.56	16.51	A	0.9794
275.7	36.27	1.297	A	0.9794
269.3	37.14	0.3335	A	0.9794
258.9	38.63	0.4162	A	0.9794
247.7	40.38	0.4584	A	0.9794
243.2	41.12	15.61	A	0.9794
218.6	45.75	2.271	A	0.9794
207.2	48.25	0.2271	A	0.9794
173.5	57.62	0.8679	A	0.9794
167.9	59.55	0.6079	A	0.9794
158.5	63.07	6.44	A	0.9794
155.1	64.49	2.514	A	0.9794
140.7	71.07	0.2724	A	0.9794
134.9	74.13	1.95	A	0.9794
131.5	76.05	0.0848	A	0.9794
120.7	82.84	1.532	A	0.9794
112.6	88.8	0.0204	A	0.9794
93.17	107.3	0.0332	A	0.9794
76.46	130.8	0.6614	A	0.9794
71.09	140.7	0.5768	A	0.9794
68.69	145.6	0.0342	A	0.9794
58.3	171.5	0.3176	A	0.9794
54.39	183.9	0.0332	A	0.9794
45.82	218.3	0.7695	A	0.9794
37.7	265.2	0.0033	A	0.9794
19.27	518.9	0.1337	A	0.9794
11.81	847.1	0.0028	A	0.9794
7.952	1258	0.0024	A	0.9794
6.421	1557	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:

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