NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	13.59	A	0.9597
3143	3.181	9.232	A	0.9597
3143	3.181	15.78	A	0.9597
3111	3.214	28.68	A	0.9597
3110	3.215	37.74	A	0.9597
3110	3.215	33.21	A	0.9597
3110	3.216	58.39	A	0.9597
3099	3.226	14.12	A	0.9597
3098	3.227	11.98	A	0.9597
3097	3.229	8.686	A	0.9597
3095	3.231	8.646	A	0.9597
3094	3.233	10.64	A	0.9597
3093	3.233	3.539	A	0.9597
3090	3.237	0.1322	A	0.9597
3090	3.237	1.812	A	0.9597
3089	3.237	9.262	A	0.9597
3084	3.243	7.015	A	0.9597
3073	3.254	40.73	A	0.9597
3073	3.254	35.58	A	0.9597
3073	3.254	50.79	A	0.9597
3063	3.264	2.187	A	0.9597
3063	3.265	14.53	A	0.9597
3063	3.265	39.37	A	0.9597
3059	3.269	0.9052	A	0.9597
3059	3.269	0.5416	A	0.9597
3059	3.269	1.107	A	0.9597
1615	6.191	3.537	A	0.9691
1615	6.191	0.9399	A	0.9691
1615	6.193	0.6836	A	0.9691
1605	6.23	1.101	A	0.9691
1603	6.237	22.41	A	0.9691
1602	6.241	19.73	A	0.9691
1602	6.242	4.973	A	0.9691
1600	6.251	15.82	A	0.9691
1598	6.257	2.237	A	0.9691
1592	6.281	1.89	A	0.9691
1591	6.286	5.296	A	0.9691
1587	6.303	2.716	A	0.9691
1584	6.311	1.002	A	0.9691
1580	6.327	0.3435	A	0.9691
1580	6.33	0.7036	A	0.9691
1562	6.402	0.0691	A	0.9691
1549	6.456	3.466	A	0.9691
1530	6.535	11.22	A	0.9691
1528	6.543	0.6806	A	0.9691
1525	6.556	2.752	A	0.9691
1503	6.653	2.737	A	0.9691
1496	6.683	3.775	A	0.9691
1493	6.7	4.514	A	0.9691
1491	6.709	0.0532	A	0.9691
1480	6.758	16.05	A	0.9691
1476	6.774	9.771	A	0.9691
1471	6.796	1.545	A	0.9691
1466	6.82	0.1751	A	0.9691
1463	6.834	29.66	A	0.9691
1451	6.893	30.09	A	0.9691
1442	6.934	7.485	A	0.9691
1436	6.966	16.61	A	0.9691
1431	6.987	13.62	A	0.9691
1418	7.052	4.668	A	0.9691
1414	7.074	11.41	A	0.9691
1402	7.133	4.023	A	0.9691
1394	7.175	7.199	A	0.9691
1380	7.248	5.779	A	0.9691
1378	7.256	7.442	A	0.9691
1371	7.294	2.837	A	0.9691
1367	7.317	3.933	A	0.9691
1366	7.32	5.717	A	0.9691
1361	7.347	13	A	0.9691
1351	7.402	21.54	A	0.9691
1345	7.434	24.6	A	0.9691
1343	7.448	1.338	A	0.9691
1336	7.487	2.869	A	0.9691
1333	7.504	0.6225	A	0.9691
1329	7.524	2.845	A	0.9691
1328	7.533	5.148	A	0.9691
1320	7.574	0.3159	A	0.9691
1315	7.603	2.765	A	0.9691
1310	7.631	1.074	A	0.9691
1308	7.646	3.914	A	0.9691
1307	7.65	1.228	A	0.9691
1301	7.687	0.4858	A	0.9691
1293	7.732	0.4141	A	0.9691
1285	7.781	1.939	A	0.9691
1281	7.804	1.975	A	0.9691
1272	7.861	2.851	A	0.9691
1264	7.911	0.6704	A	0.9691
1259	7.944	0.1718	A	0.9691
1255	7.968	1.153	A	0.9691
1251	7.991	2.363	A	0.9691
1244	8.041	3.835	A	0.9691
1238	8.078	0.8506	A	0.9691
1227	8.149	3.247	A	0.9691
1216	8.224	1.398	A	0.9691
1215	8.23	0.1036	A	0.9691
1202	8.316	0.7205	A	0.9691
1195	8.368	0.16	A	0.9691
1186	8.435	3.359	A	0.9691
1184	8.445	5.484	A	0.9691
1173	8.528	0.8213	A	0.9691
1171	8.539	3.771	A	0.9691
1167	8.565	1.642	A	0.9691
1152	8.683	0.109	A	0.9691
1144	8.74	0.1369	A	0.9691
1142	8.758	0.3925	A	0.9691
1139	8.783	1.576	A	0.9691
1120	8.928	2.666	A	0.9691
1113	8.985	4.429	A	0.9691
1108	9.022	0.4971	A	0.9691
1095	9.136	2.761	A	0.9691
1089	9.186	0.9076	A	0.9691
1084	9.228	2.284	A	0.9691
1078	9.278	0.6869	A	0.9794
1073	9.319	4.405	A	0.9794
1072	9.329	1.274	A	0.9794
1064	9.395	0.1343	A	0.9794
1057	9.462	2.656	A	0.9794
1052	9.507	0.297	A	0.9794
1044	9.58	4.336	A	0.9794
1008	9.923	1.554	A	0.9794
1007	9.932	2.424	A	0.9794
990.6	10.1	0.1201	A	0.9794
957.8	10.44	0.0092	A	0.9794
956.7	10.45	0.0034	A	0.9794
956.5	10.46	0.0089	A	0.9794
941.8	10.62	1.016	A	0.9794
939.5	10.64	0.7419	A	0.9794
938.1	10.66	0.3784	A	0.9794
937.2	10.67	0.0496	A	0.9794
919.9	10.87	0.0421	A	0.9794
918.2	10.89	0.4766	A	0.9794
915.6	10.92	0.925	A	0.9794
914	10.94	0.0428	A	0.9794
912.8	10.95	1.371	A	0.9794
897.8	11.14	0.2127	A	0.9794
878.1	11.39	3.629	A	0.9794
872.8	11.46	1.859	A	0.9794
868.9	11.51	0.2763	A	0.9794
865	11.56	0.1456	A	0.9794
859.6	11.63	4.141	A	0.9794
847.8	11.8	0.14	A	0.9794
847	11.81	0.2173	A	0.9794
845.5	11.83	0.1564	A	0.9794
838.6	11.92	0.4688	A	0.9794
816.5	12.25	1.69	A	0.9794
815.4	12.26	9.103	A	0.9794
808.4	12.37	1.214	A	0.9794
803.4	12.45	18.66	A	0.9794
797.8	12.53	41.15	A	0.9794
793.7	12.6	38.06	A	0.9794
790.4	12.65	1.782	A	0.9794
786.2	12.72	12.32	A	0.9794
785.1	12.74	2.268	A	0.9794
781	12.8	1.436	A	0.9794
776.7	12.87	0.213	A	0.9794
762.5	13.12	1.476	A	0.9794
757	13.21	24.4	A	0.9794
754	13.26	84.53	A	0.9794
753.2	13.28	1.002	A	0.9794
746.4	13.4	18.85	A	0.9794
741	13.5	18.84	A	0.9794
739.2	13.53	15.36	A	0.9794
733	13.64	0.1096	A	0.9794
729.9	13.7	1.656	A	0.9794
727.5	13.74	2.069	A	0.9794
723.3	13.82	0.106	A	0.9794
721.4	13.86	2.164	A	0.9794
711.1	14.06	0.1549	A	0.9794
695.7	14.37	0.3521	A	0.9794
695.1	14.39	0.1053	A	0.9794
691.5	14.46	0.9465	A	0.9794
685.6	14.59	0.4156	A	0.9794
673.8	14.84	3.134	A	0.9794
670.8	14.91	0.2616	A	0.9794
666.5	15	0.2969	A	0.9794
661	15.13	0.6513	A	0.9794
656.2	15.24	2.058	A	0.9794
655	15.27	6.561	A	0.9794
640.1	15.62	7.216	A	0.9794
636.2	15.72	0.7996	A	0.9794
626.1	15.97	0.1121	A	0.9794
623	16.05	3.586	A	0.9794
621.5	16.09	1.163	A	0.9794
617.1	16.21	2.198	A	0.9794
613.7	16.3	0.106	A	0.9794
609.4	16.41	0.7642	A	0.9794
603.4	16.57	1.375	A	0.9794
598.6	16.71	0.177	A	0.9794
582.2	17.17	0.9543	A	0.9794
577	17.33	0.0058	A	0.9794
574.6	17.4	0.1515	A	0.9794
565.9	17.67	0.2982	A	0.9794
560.2	17.85	5.197	A	0.9794
557	17.95	1.985	A	0.9794
551.2	18.14	19.89	A	0.9794
546.1	18.31	3.669	A	0.9794
533.9	18.73	1.939	A	0.9794
532.7	18.77	1.794	A	0.9794
530.3	18.86	0.2429	A	0.9794
527.4	18.96	1.611	A	0.9794
503	19.88	0.0278	A	0.9794
502.3	19.91	2.166	A	0.9794
492.7	20.3	0.1966	A	0.9794
477.3	20.95	0.17	A	0.9794
473.5	21.12	0.1568	A	0.9794
457.2	21.87	0.9584	A	0.9794
455	21.98	0.8185	A	0.9794
448.3	22.31	1.119	A	0.9794
446.7	22.39	1.488	A	0.9794
441.2	22.67	0.1155	A	0.9794
436	22.93	0.4828	A	0.9794
431.2	23.19	0.5216	A	0.9794
419.3	23.85	0.0128	A	0.9794
402.4	24.85	0.7048	A	0.9794
395	25.31	0.4622	A	0.9794
388.4	25.75	0.4551	A	0.9794
384.6	26	0.2015	A	0.9794
373.2	26.8	0.0302	A	0.9794
356.6	28.05	0.2734	A	0.9794
340.5	29.37	0.2542	A	0.9794
336.5	29.72	0.0208	A	0.9794
320.7	31.18	0.0767	A	0.9794
305.4	32.74	0.1666	A	0.9794
304.6	32.83	0.1295	A	0.9794
294.7	33.94	0.241	A	0.9794
289.4	34.56	0.0513	A	0.9794
277.9	35.99	0.225	A	0.9794
260.7	38.36	0.0361	A	0.9794
252	39.69	0.0994	A	0.9794
235.6	42.45	0.3522	A	0.9794
227.8	43.9	0.3019	A	0.9794
203.2	49.2	0.1067	A	0.9794
195.2	51.23	0.6472	A	0.9794
193.2	51.76	0.1291	A	0.9794
170.4	58.69	0.0073	A	0.9794
162.5	61.55	0.2489	A	0.9794
146.5	68.26	0.005	A	0.9794
129.6	77.17	0.0162	A	0.9794
124.9	80.08	0.3211	A	0.9794
123.8	80.75	0.4874	A	0.9794
118.2	84.61	0.9279	A	0.9794
97.71	102.3	0.1332	A	0.9794
85	117.6	0.0623	A	0.9794
77.27	129.4	0.2298	A	0.9794
70.73	141.4	0.1788	A	0.9794
63.94	156.4	0.1374	A	0.9794
59.74	167.4	0.0029	A	0.9794
45.69	218.9	0.3394	A	0.9794
22.37	447	0.0873	A	0.9794
8.718	1147	0.0007	A	0.9794
7.407	1350	0.0018	A	0.9794
6.243	1602	0.0011	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