NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3142	3.183	9.723	A	0.9597
3136	3.189	2.413	A	0.9597
3134	3.191	25.68	A	0.9597
3114	3.211	54.75	A	0.9597
3111	3.214	26.54	A	0.9597
3110	3.216	36.07	A	0.9597
3108	3.217	54.42	A	0.9597
3106	3.219	1.159	A	0.9597
3100	3.226	5.075	A	0.9597
3097	3.229	17.46	A	0.9597
3097	3.229	13.6	A	0.9597
3094	3.232	16.71	A	0.9597
3093	3.233	1.972	A	0.9597
3092	3.234	15.2	A	0.9597
3091	3.235	4.964	A	0.9597
3089	3.237	2.272	A	0.9597
3088	3.238	2.194	A	0.9597
3084	3.243	3.175	A	0.9597
3083	3.244	8.506	A	0.9597
3074	3.253	35.93	A	0.9597
3073	3.254	50.02	A	0.9597
3072	3.255	34.36	A	0.9597
3063	3.264	3.456	A	0.9597
3063	3.265	10.19	A	0.9597
3063	3.265	41.72	A	0.9597
3059	3.269	0.812	A	0.9597
3059	3.269	1.226	A	0.9597
3058	3.27	0.4941	A	0.9597
1618	6.179	0.5711	A	0.9691
1615	6.191	1.685	A	0.9691
1612	6.203	0.7626	A	0.9691
1610	6.212	3.828	A	0.9691
1605	6.23	9.24	A	0.9691
1603	6.24	4.02	A	0.9691
1602	6.242	1.008	A	0.9691
1600	6.249	15.03	A	0.9691
1600	6.249	2.717	A	0.9691
1596	6.266	30.11	A	0.9691
1588	6.296	0.0992	A	0.9691
1587	6.301	4.047	A	0.9691
1584	6.312	0.59	A	0.9691
1583	6.319	0.9521	A	0.9691
1577	6.34	1.078	A	0.9691
1570	6.368	2.743	A	0.9691
1555	6.429	1.955	A	0.9691
1542	6.486	0.9426	A	0.9691
1535	6.513	2.557	A	0.9691
1522	6.571	7.428	A	0.9691
1503	6.652	3.642	A	0.9691
1501	6.661	17.99	A	0.9691
1497	6.679	30.83	A	0.9691
1495	6.689	1.629	A	0.9691
1485	6.732	6.352	A	0.9691
1479	6.763	1.656	A	0.9691
1477	6.77	7.135	A	0.9691
1461	6.844	13.99	A	0.9691
1457	6.864	4.827	A	0.9691
1453	6.883	0.529	A	0.9691
1446	6.915	13.3	A	0.9691
1443	6.929	5.24	A	0.9691
1437	6.959	26.29	A	0.9691
1425	7.018	78.16	A	0.9691
1414	7.07	0.6954	A	0.9691
1405	7.118	62.21	A	0.9691
1399	7.146	0.7669	A	0.9691
1383	7.232	7.636	A	0.9691
1378	7.257	13.8	A	0.9691
1364	7.333	1.083	A	0.9691
1360	7.352	1.122	A	0.9691
1357	7.367	0.7193	A	0.9691
1347	7.421	1.125	A	0.9691
1344	7.44	0.6995	A	0.9691
1340	7.465	0.1479	A	0.9691
1337	7.48	17.89	A	0.9691
1334	7.496	0.2265	A	0.9691
1331	7.515	3.055	A	0.9691
1329	7.524	0.0922	A	0.9691
1323	7.557	5.309	A	0.9691
1323	7.559	1.202	A	0.9691
1319	7.584	5.253	A	0.9691
1312	7.625	0.2275	A	0.9691
1309	7.641	6.323	A	0.9691
1306	7.656	0.882	A	0.9691
1298	7.703	0.5389	A	0.9691
1294	7.729	0.9641	A	0.9691
1283	7.795	2.382	A	0.9691
1280	7.81	1.519	A	0.9691
1267	7.892	4.147	A	0.9691
1266	7.898	3.924	A	0.9691
1262	7.922	3.681	A	0.9691
1249	8.007	0.2008	A	0.9691
1248	8.012	3.71	A	0.9691
1241	8.059	0.4158	A	0.9691
1238	8.079	1.012	A	0.9691
1231	8.121	0.2422	A	0.9691
1228	8.142	1.158	A	0.9691
1224	8.169	4.66	A	0.9691
1221	8.188	0.5349	A	0.9691
1208	8.277	3.273	A	0.9691
1190	8.406	0.854	A	0.9691
1185	8.441	0.4094	A	0.9691
1176	8.501	4.503	A	0.9691
1173	8.523	1.472	A	0.9691
1168	8.559	1.706	A	0.9691
1166	8.577	0.7413	A	0.9691
1156	8.648	0.7702	A	0.9691
1144	8.742	0.3939	A	0.9691
1130	8.846	0.3224	A	0.9691
1122	8.911	6.238	A	0.9691
1121	8.919	1.51	A	0.9691
1109	9.019	5.62	A	0.9691
1107	9.031	1.299	A	0.9691
1106	9.042	0.2489	A	0.9691
1088	9.188	0.2159	A	0.9691
1086	9.205	0.7516	A	0.9794
1079	9.265	0.3329	A	0.9691
1078	9.28	0.7389	A	0.9794
1074	9.311	3.394	A	0.9794
1064	9.4	4.117	A	0.9794
1062	9.42	4.706	A	0.9794
1046	9.56	0.0891	A	0.9794
1033	9.677	0.2661	A	0.9794
1008	9.923	1.214	A	0.9794
1006	9.941	2.002	A	0.9794
998.9	10.01	0.7033	A	0.9794
991.3	10.09	0.1256	A	0.9794
959	10.43	0.0001	A	0.9794
957.9	10.44	0.0105	A	0.9794
953.2	10.49	0.0058	A	0.9794
948.4	10.54	0.3229	A	0.9794
941.9	10.62	0.0286	A	0.9794
939.9	10.64	0.7733	A	0.9794
938.2	10.66	0.0817	A	0.9794
920.5	10.86	0.8805	A	0.9794
919.8	10.87	0.8824	A	0.9794
909.6	10.99	0.1551	A	0.9794
905.8	11.04	0.0801	A	0.9794
898.4	11.13	0.0648	A	0.9794
895.8	11.16	5.281	A	0.9794
875.6	11.42	0.4786	A	0.9794
874.8	11.43	0.0726	A	0.9794
868.1	11.52	0.6248	A	0.9794
860.1	11.63	0.4667	A	0.9794
859.6	11.63	1.028	A	0.9794
852.6	11.73	0.0216	A	0.9794
851.7	11.74	5.372	A	0.9794
850.8	11.75	1.943	A	0.9794
846.6	11.81	0.025	A	0.9794
837.7	11.94	0.4358	A	0.9794
831.5	12.03	0.4997	A	0.9794
813	12.3	41.77	A	0.9794
811.1	12.33	9.289	A	0.9794
804.1	12.44	8.407	A	0.9794
801.3	12.48	0.1745	A	0.9794
798.6	12.52	15.53	A	0.9794
793.7	12.6	0.5746	A	0.9794
790.5	12.65	1.688	A	0.9794
787.7	12.7	62.54	A	0.9794
781.6	12.79	1.327	A	0.9794
767.3	13.03	0.3031	A	0.9794
759.8	13.16	0.3992	A	0.9794
758.1	13.19	2.121	A	0.9794
756.7	13.22	41.85	A	0.9794
754.2	13.26	76.5	A	0.9794
748.6	13.36	6.305	A	0.9794
746.3	13.4	26.07	A	0.9794
745.6	13.41	1.319	A	0.9794
734.3	13.62	0.6001	A	0.9794
727.5	13.75	1.573	A	0.9794
725.5	13.78	3.642	A	0.9794
721.1	13.87	0.2272	A	0.9794
715	13.99	6.638	A	0.9794
712.8	14.03	0.433	A	0.9794
712.4	14.04	2.168	A	0.9794
710.5	14.08	7.368	A	0.9794
707.1	14.14	5.595	A	0.9794
694	14.41	6.178	A	0.9794
689.1	14.51	0.9464	A	0.9794
688.8	14.52	0.8077	A	0.9794
676.7	14.78	0.3095	A	0.9794
666.5	15	0.0167	A	0.9794
651.8	15.34	0.0562	A	0.9794
646	15.48	0.4783	A	0.9794
645.1	15.5	0.3662	A	0.9794
626.2	15.97	1.496	A	0.9794
623.3	16.04	4.178	A	0.9794
622.2	16.07	3.404	A	0.9794
621.7	16.08	3.518	A	0.9794
616.5	16.22	0.3536	A	0.9794
614.3	16.28	2.278	A	0.9794
613.4	16.3	0.4587	A	0.9794
609.7	16.4	0.7057	A	0.9794
604.4	16.55	0.2833	A	0.9794
575.4	17.38	1.911	A	0.9794
571.9	17.49	0.2631	A	0.9794
560.3	17.85	4.624	A	0.9794
555.9	17.99	2.152	A	0.9794
553	18.08	29.46	A	0.9794
546.9	18.28	0.4015	A	0.9794
544.3	18.37	0.949	A	0.9794
539.7	18.53	2.466	A	0.9794
534.7	18.7	1.312	A	0.9794
530	18.87	1.62	A	0.9794
518.1	19.3	0.1596	A	0.9794
512.5	19.51	0.3288	A	0.9794
508.2	19.68	0.6768	A	0.9794
504.6	19.82	0.27	A	0.9794
484.8	20.63	0.166	A	0.9794
476.7	20.98	4.823	A	0.9794
457	21.88	1.083	A	0.9794
455	21.98	1.697	A	0.9794
451.7	22.14	0.0837	A	0.9794
440.6	22.7	1.26	A	0.9794
436.7	22.9	0.6915	A	0.9794
434.8	23	0.1365	A	0.9794
433.7	23.05	0.6973	A	0.9794
423.2	23.63	0.4072	A	0.9794
414.9	24.1	0.4765	A	0.9794
409.2	24.44	0.4681	A	0.9794
405.2	24.68	1.188	A	0.9794
395.9	25.26	0.6462	A	0.9794
376.4	26.57	0.7176	A	0.9794
372.7	26.83	0.3929	A	0.9794
348.5	28.7	0.1457	A	0.9794
338.7	29.53	0.4162	A	0.9794
332.7	30.05	0.1025	A	0.9794
315.6	31.68	0.0225	A	0.9794
314.1	31.84	0.1284	A	0.9794
301.6	33.16	0.5209	A	0.9794
292.9	34.15	0.1475	A	0.9794
288.4	34.68	0.549	A	0.9794
277.7	36.02	0.0303	A	0.9794
271.2	36.87	0.0202	A	0.9794
263.3	37.98	0.0475	A	0.9794
250.9	39.86	0.0473	A	0.9794
232.3	43.06	0.0344	A	0.9794
214.5	46.63	0.8208	A	0.9794
199.3	50.17	0.2415	A	0.9794
183.8	54.42	0.0144	A	0.9794
154	64.95	0.1191	A	0.9794
145.6	68.68	0.319	A	0.9794
144.5	69.22	0.1899	A	0.9794
138.3	72.29	0.4868	A	0.9794
129.2	77.38	0.0894	A	0.9794
122.6	81.59	0.633	A	0.9794
116.3	85.96	0.0403	A	0.9794
109.4	91.39	0.0283	A	0.9794
75.52	132.4	0.9033	A	0.9794
72.16	138.6	0.2719	A	0.9794
71.01	140.8	0.0603	A	0.9794
62.92	158.9	0.2738	A	0.9794
55.54	180.1	0.057	A	0.9794
41.88	238.8	0.0289	A	0.9794
31.82	314.3	0.068	A	0.9794
24.25	412.3	0.0063	A	0.9794
12.33	810.8	0.0014	A	0.9794
8.584	1165	0.0001	A	0.9794
6.254	1599	0.0061	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