NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3132	3.193	11.37	A	0.9597
3127	3.198	18.34	A	0.9597
3126	3.199	68.96	A	0.9597
3098	3.228	73.33	A	0.9597
3096	3.23	63.42	A	0.9597
3094	3.232	77.91	A	0.9597
3091	3.235	27.23	A	0.9597
3089	3.238	17.16	A	0.9597
3087	3.239	10.37	A	0.9597
3086	3.241	20.4	A	0.9597
3083	3.244	14.83	A	0.9597
3082	3.245	19.21	A	0.9597
3076	3.251	5.092	A	0.9597
3075	3.252	2.62	A	0.9597
3073	3.254	0.0938	A	0.9597
3058	3.27	75.16	A	0.9597
3058	3.27	75.61	A	0.9597
3056	3.272	74.1	A	0.9597
3046	3.283	35.88	A	0.9597
3042	3.288	59.24	A	0.9597
3042	3.288	5.709	A	0.9597
3041	3.289	19.4	A	0.9597
3039	3.29	38.39	A	0.9597
3038	3.291	61.2	A	0.9597
1608	6.22	0.1532	A	0.9691
1607	6.222	34.67	A	0.9691
1602	6.241	46.7	A	0.9691
1588	6.295	8.344	A	0.9691
1585	6.308	7.864	A	0.9691
1580	6.33	53.84	A	0.9691
1574	6.354	137.2	A	0.9691
1573	6.357	13.64	A	0.9691
1568	6.376	0.759	A	0.9691
1567	6.381	331.3	A	0.9691
1566	6.384	95.96	A	0.9691
1563	6.398	7.857	A	0.9691
1548	6.46	697.4	A	0.9691
1536	6.509	48.03	A	0.9691
1516	6.597	8.189	A	0.9691
1515	6.6	203.9	A	0.9691
1502	6.656	7.652	A	0.9691
1494	6.692	12.85	A	0.9691
1491	6.705	32.59	A	0.9691
1486	6.728	18.97	A	0.9691
1474	6.784	8.283	A	0.9691
1467	6.817	29.79	A	0.9691
1464	6.829	22.15	A	0.9691
1462	6.842	42.35	A	0.9691
1453	6.883	44.92	A	0.9691
1448	6.905	42.03	A	0.9691
1436	6.962	218.5	A	0.9691
1426	7.012	24.92	A	0.9691
1418	7.054	45.59	A	0.9691
1407	7.106	85.54	A	0.9691
1404	7.125	5.721	A	0.9691
1399	7.145	84.61	A	0.9691
1393	7.177	42.25	A	0.9691
1373	7.283	38.26	A	0.9691
1369	7.306	107.3	A	0.9691
1366	7.319	77.31	A	0.9691
1356	7.375	166.9	A	0.9691
1347	7.422	79.45	A	0.9691
1343	7.445	79.7	A	0.9691
1339	7.471	97.11	A	0.9691
1336	7.486	16.17	A	0.9691
1329	7.527	86.13	A	0.9691
1323	7.557	71.24	A	0.9691
1321	7.57	20.65	A	0.9691
1314	7.611	271.8	A	0.9691
1311	7.629	128.6	A	0.9691
1309	7.642	27.77	A	0.9691
1301	7.688	33.29	A	0.9691
1297	7.711	156.8	A	0.9691
1291	7.746	56.15	A	0.9691
1289	7.759	532	A	0.9691
1276	7.838	35.52	A	0.9691
1261	7.927	45.86	A	0.9691
1257	7.958	89.86	A	0.9691
1253	7.984	8.459	A	0.9691
1250	8.003	36.56	A	0.9691
1242	8.051	34.6	A	0.9691
1230	8.13	1117	A	0.9691
1226	8.154	1.245	A	0.9691
1213	8.243	28.23	A	0.9691
1202	8.321	1.036	A	0.9691
1200	8.333	175.5	A	0.9691
1183	8.457	10.54	A	0.9691
1177	8.499	7.069	A	0.9691
1174	8.518	94.05	A	0.9691
1166	8.578	2.227	A	0.9691
1162	8.605	1.298	A	0.9691
1160	8.622	5.686	A	0.9691
1137	8.792	0.1039	A	0.9691
1132	8.837	5.291	A	0.9691
1124	8.895	27.3	A	0.9691
1114	8.978	3.446	A	0.9691
1107	9.036	31.5	A	0.9691
1103	9.069	39.48	A	0.9691
1087	9.201	39.51	A	0.9691
1084	9.224	68.42	A	0.9691
1083	9.236	2.543	A	0.9794
1069	9.359	33.76	A	0.9794
1068	9.366	22.14	A	0.9794
1064	9.397	42.08	A	0.9794
1056	9.472	69.46	A	0.9794
1054	9.489	73.79	A	0.9794
1046	9.562	28.31	A	0.9794
997.7	10.02	30.08	A	0.9794
997.3	10.03	33.97	A	0.9794
989.9	10.1	0.7985	A	0.9794
947.1	10.56	505.9	A	0.9794
937.3	10.67	0.7695	A	0.9794
933.1	10.72	0.193	A	0.9794
927.3	10.78	0.0313	A	0.9794
914.1	10.94	0.641	A	0.9794
911.6	10.97	2.925	A	0.9794
911.3	10.97	1.049	A	0.9794
910.1	10.99	1.14	A	0.9794
906.8	11.03	0.7128	A	0.9794
898.2	11.13	0.3752	A	0.9794
895.4	11.17	0.7752	A	0.9794
888.2	11.26	1.028	A	0.9794
859.4	11.64	26.72	A	0.9794
857	11.67	116.8	A	0.9794
855.2	11.69	23.09	A	0.9794
841	11.89	4.792	A	0.9794
838.4	11.93	0.2142	A	0.9794
832.3	12.01	2.096	A	0.9794
822.6	12.16	0.823	A	0.9794
821.4	12.17	0.8604	A	0.9794
815.4	12.26	8.853	A	0.9794
802	12.47	251.1	A	0.9794
791.5	12.63	278.6	A	0.9794
789.8	12.66	114	A	0.9794
785.6	12.73	0.5788	A	0.9794
779.9	12.82	43.97	A	0.9794
775.9	12.89	3.224	A	0.9794
773.6	12.93	69	A	0.9794
769	13	2.534	A	0.9794
766.2	13.05	27.37	A	0.9794
764	13.09	81.02	A	0.9794
747.9	13.37	93.66	A	0.9794
744.4	13.43	37.98	A	0.9794
741.2	13.49	28.9	A	0.9794
739.6	13.52	1105	A	0.9794
732.9	13.64	201.2	A	0.9794
725.6	13.78	19.24	A	0.9794
725.2	13.79	18.07	A	0.9794
723	13.83	3.518	A	0.9794
717.6	13.94	5.12	A	0.9794
714.9	13.99	100.1	A	0.9794
713.7	14.01	9.63	A	0.9794
697.1	14.35	1.253	A	0.9794
690.6	14.48	4.951	A	0.9794
686.3	14.57	2.988	A	0.9794
683.9	14.62	29.1	A	0.9794
668.7	14.95	483.3	A	0.9794
663.3	15.08	4.418	A	0.9794
661.1	15.13	20.03	A	0.9794
658	15.2	56.29	A	0.9794
656.7	15.23	72.74	A	0.9794
651.2	15.36	51.15	A	0.9794
635.4	15.74	0.0408	A	0.9794
630.5	15.86	143.9	A	0.9794
626	15.97	5.37	A	0.9794
618.3	16.17	1.414	A	0.9794
609.3	16.41	9.995	A	0.9794
607.5	16.46	12.76	A	0.9794
601.1	16.63	173.6	A	0.9794
596.9	16.75	0.1161	A	0.9794
593.9	16.84	5.115	A	0.9794
574.9	17.4	1.677	A	0.9794
570.5	17.53	3.952	A	0.9794
559.4	17.88	8.621	A	0.9794
549.7	18.19	39.98	A	0.9794
548.9	18.22	0.3296	A	0.9794
547.6	18.26	15.76	A	0.9794
534.3	18.72	21.45	A	0.9794
532.7	18.77	3.522	A	0.9794
531.4	18.82	0.5324	A	0.9794
529.7	18.88	0.3831	A	0.9794
522	19.16	9.401	A	0.9794
520.7	19.21	9.533	A	0.9794
491	20.37	1.018	A	0.9794
479.5	20.85	0.6455	A	0.9794
469.4	21.31	0.7801	A	0.9794
445.5	22.45	1.63	A	0.9794
443.7	22.54	7.715	A	0.9794
441.4	22.66	16.36	A	0.9794
440.2	22.72	9.936	A	0.9794
438.7	22.8	18.41	A	0.9794
433.8	23.05	10.7	A	0.9794
419.8	23.82	0.8028	A	0.9794
399.9	25	5.179	A	0.9794
385.6	25.93	11.46	A	0.9794
379	26.39	32.79	A	0.9794
375.6	26.62	206.8	A	0.9794
361.8	27.64	16.65	A	0.9794
333.4	30	2.308	A	0.9794
330.4	30.26	3.904	A	0.9794
322.6	31	0.1019	A	0.9794
304.8	32.81	6.281	A	0.9794
303.1	33	10.25	A	0.9794
290.1	34.47	1.733	A	0.9794
275.1	36.35	0.6489	A	0.9794
262	38.17	0.0337	A	0.9794
256.9	38.93	0.8358	A	0.9794
232.2	43.07	1.925	A	0.9794
222.2	45.01	3.529	A	0.9794
208.2	48.04	0.7418	A	0.9794
175.3	57.05	23.4	A	0.9794
171.7	58.25	20.3	A	0.9794
169.4	59.05	79.22	A	0.9794
156.3	63.98	190.8	A	0.9794
134.4	74.42	25.28	A	0.9794
130.9	76.39	6.94	A	0.9794
125.9	79.44	9.711	A	0.9794
122.2	81.85	17.18	A	0.9794
112.9	88.56	15.78	A	0.9794
83.84	119.3	4.113	A	0.9794
81.43	122.8	0.1675	A	0.9794
75.27	132.9	1.32	A	0.9794
60.57	165.1	0.8877	A	0.9794
58.58	170.7	0.3641	A	0.9794
41.95	238.4	0.5538	A	0.9794
16.08	621.7	0.1616	A	0.9794
14.07	710.6	0.2373	A	0.9794
3.711	2695	0.9703	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