NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3098	3.227	89.53	A₁	0.9597
3091	3.235	7.995	B₂	0.9597
3079	3.247	5.628	A₁	0.9597
3068	3.26	2.852	B₂	0.9597
3054	3.275	17.48	A₁	0.9597
3053	3.275	279.9	B₂	0.9597
3052	3.276	250.1	A₁	0.9597
3052	3.277	168.3	B₂	0.9597
3051	3.277	7.703	A₁	0.9597
3039	3.291	0.5015	A₁	0.9597
3039	3.291	75.41	B₂	0.9597
3035	3.295	1.506	B₂	0.9597
3035	3.295	54.31	A₁	0.9597
3034	3.296	74.95	B₂	0.9597
3033	3.297	0.0266	A₁	0.9597
3033	3.297	3.093	B₂	0.9597
3032	3.298	45.55	A₁	0.9597
3031	3.299	0.3103	B₂	0.9597
3030	3.301	4.294	A₁	0.9597
3029	3.301	2.086	B₂	0.9597
1623	6.161	3.873	A₁	0.9691
1609	6.217	7.087	B₂	0.9691
1602	6.241	13.27	B₂	0.9691
1594	6.273	0.8987	A₁	0.9691
1590	6.288	7.626	A₁	0.9691
1589	6.295	180.3	A₁	0.9691
1587	6.302	61.54	B₂	0.9691
1577	6.34	24.37	A₁	0.9691
1575	6.349	16.1	B₂	0.9691
1567	6.38	9.981	B₂	0.9691
1562	6.4	117.8	A₁	0.9691
1562	6.402	1.933	B₂	0.9691
1552	6.443	11.05	B₂	0.9691
1546	6.469	17.07	A₁	0.9691
1545	6.474	34.45	B₂	0.9691
1529	6.539	20.4	A₁	0.9691
1524	6.563	9.758	B₂	0.9691
1510	6.624	9.145	A₁	0.9691
1499	6.672	0.7101	B₂	0.9691
1499	6.672	0.4578	A₁	0.9691
1479	6.763	22.93	B₂	0.9691
1478	6.765	0.1275	A₁	0.9691
1472	6.792	0.1075	B₂	0.9691
1467	6.818	1.014	A₁	0.9691
1459	6.856	25.05	A₁	0.9691
1454	6.876	22.27	B₂	0.9691
1451	6.893	0.003	B₂	0.9691
1442	6.935	5.043	B₂	0.9691
1434	6.971	0.4393	A₁	0.9691
1429	6.996	13.4	B₂	0.9691
1429	6.999	1.521	A₁	0.9691
1412	7.084	1.18	A₁	0.9691
1410	7.091	1.569	B₂	0.9691
1407	7.108	8.014	B₂	0.9691
1401	7.138	20.54	B₂	0.9691
1398	7.154	36.33	A₁	0.9691
1393	7.178	4.545	A₁	0.9691
1389	7.197	17.18	A₁	0.9691
1385	7.22	0.7238	B₂	0.9691
1378	7.255	6.881	B₂	0.9691
1378	7.257	20.85	A₁	0.9691
1372	7.291	2.314	B₂	0.9691
1369	7.305	5.452	A₁	0.9691
1361	7.346	0.4083	A₁	0.9691
1359	7.361	1.036	B₂	0.9691
1356	7.374	0.0952	A₁	0.9691
1345	7.434	4.734	A₁	0.9691
1345	7.436	7.004	B₂	0.9691
1339	7.471	25.56	A₁	0.9691
1330	7.519	7.186	A₁	0.9691
1328	7.527	11.96	B₂	0.9691
1323	7.557	13.45	B₂	0.9691
1315	7.604	165.9	A₁	0.9691
1310	7.632	0.6035	B₂	0.9691
1308	7.648	19.67	A₁	0.9691
1296	7.715	117	A₁	0.9691
1284	7.787	0.0136	A₁	0.9691
1284	7.787	18.74	B₂	0.9691
1280	7.815	5.424	B₂	0.9691
1274	7.851	22.72	B₂	0.9691
1261	7.928	100.2	A₁	0.9691
1260	7.937	3.954	B₂	0.9691
1258	7.95	22.5	A₁	0.9691
1244	8.036	176.1	A₁	0.9691
1215	8.228	3.206	A₁	0.9691
1215	8.231	1.704	A₁	0.9691
1213	8.245	0.6379	B₂	0.9691
1202	8.318	5.059	B₂	0.9691
1193	8.383	20.98	A₁	0.9691
1187	8.426	3.809	B₂	0.9691
1180	8.472	14.34	A₁	0.9691
1174	8.518	2.978	B₂	0.9691
1158	8.636	1.498	A₁	0.9691
1158	8.639	4.567	B₂	0.9691
1154	8.666	0.5818	A₁	0.9691
1150	8.696	2.65	A₁	0.9691
1147	8.722	15.79	B₂	0.9691
1135	8.81	8.006	A₁	0.9691
1134	8.814	0.1792	B₂	0.9691
1119	8.94	3.781	A₁	0.9691
1103	9.064	1.549	B₂	0.9691
1093	9.152	0.1458	A₁	0.9691
1082	9.238	0.1638	B₂	0.9691
1079	9.266	10.15	A₁	0.9691
1065	9.391	5.53	B₂	0.9794
1057	9.463	2.409	A₁	0.9794
1029	9.719	3.891	A₁	0.9794
1013	9.872	3.699	B₂	0.9794
995.1	10.05	1.435	A₁	0.9794
985.8	10.14	1.22	B₂	0.9794
959.4	10.42	0.2468	B₂	0.9794
943.4	10.6	4.947	B₂	0.9794
934.8	10.7	0	A₂	0.9794
933.9	10.71	0.0001	B₁	0.9794
929.4	10.76	18.72	A₁	0.9794
927.2	10.78	0	A₂	0.9794
922.5	10.84	0	A₂	0.9794
920.7	10.86	0.7244	B₁	0.9794
904.1	11.06	7.345	B₂	0.9794
885.6	11.29	0	A₂	0.9794
868.1	11.52	2.03	A₁	0.9794
863.7	11.58	110	B₁	0.9794
859.2	11.64	3.401	B₂	0.9794
855.6	11.69	0	A₂	0.9794
847.3	11.8	45.58	B₁	0.9794
844.7	11.84	0	A₂	0.9794
840.8	11.89	0.0044	B₂	0.9794
830.7	12.04	0.0533	A₁	0.9794
828.6	12.07	0.0481	B₁	0.9794
823.7	12.14	0	A₂	0.9794
811.1	12.33	1.917	A₁	0.9794
805.4	12.42	9.831	B₁	0.9794
797.4	12.54	0	A₂	0.9794
796	12.56	13.1	B₂	0.9794
791.8	12.63	20.09	B₁	0.9794
786.4	12.72	6.826	B₁	0.9794
782.2	12.78	2.492	A₁	0.9794
782.1	12.79	0	A₂	0.9794
773.7	12.92	31.97	B₁	0.9794
764	13.09	2.384	B₂	0.9794
762.7	13.11	0	A₂	0.9794
761.1	13.14	0.287	A₁	0.9794
758.1	13.19	2.255	B₁	0.9794
743.9	13.44	0	A₂	0.9794
741.5	13.49	0.2943	B₂	0.9794
734.6	13.61	0	A₂	0.9794
730.1	13.7	0.0182	B₁	0.9794
729.7	13.7	0	A₂	0.9794
727.7	13.74	26.89	B₁	0.9794
723.9	13.81	0.015	A₁	0.9794
710.1	14.08	0.0914	B₁	0.9794
704.9	14.19	0	A₂	0.9794
703.4	14.22	0	A₂	0.9794
691	14.47	0.1083	B₂	0.9794
681.4	14.68	5.536	B₁	0.9794
670.7	14.91	0.0233	B₂	0.9794
656.5	15.23	0	A₂	0.9794
655.1	15.27	0.3978	B₁	0.9794
654.6	15.28	2.19	B₂	0.9794
642.3	15.57	4.185	A₁	0.9794
632.8	15.8	2.496	A₁	0.9794
631.4	15.84	14.83	B₂	0.9794
627.6	15.93	0.2395	B₁	0.9794
625.3	15.99	0.0066	A₁	0.9794
620.8	16.11	2	B₂	0.9794
612.8	16.32	0	A₂	0.9794
602.2	16.6	0	A₂	0.9794
597	16.75	0.1273	B₁	0.9794
596.6	16.76	0.796	A₁	0.9794
595.1	16.81	0	A₂	0.9794
594.5	16.82	3.711	A₁	0.9794
584.4	17.11	0	A₂	0.9794
583.5	17.14	0.4256	B₁	0.9794
579	17.27	4.064	B₁	0.9794
578.6	17.28	0	A₂	0.9794
575.4	17.38	1.531	B₂	0.9794
563.3	17.75	2.379	B₁	0.9794
554.6	18.03	0	A₂	0.9794
551.8	18.12	0.497	B₁	0.9794
544.7	18.36	6.174	A₁	0.9794
544.4	18.37	3.249	B₂	0.9794
541.4	18.47	0.0885	B₂	0.9794
541.2	18.48	0	A₂	0.9794
531.6	18.81	0.0005	B₁	0.9794
526.6	18.99	0.0762	A₁	0.9794
519.1	19.26	2.427	A₁	0.9794
518.8	19.27	0.2929	B₂	0.9794
505.8	19.77	0.0253	B₁	0.9794
497.1	20.12	0	A₂	0.9794
493.9	20.25	0.0385	B₂	0.9794
484.9	20.62	0.5242	B₂	0.9794
452.8	22.08	0.8993	B₂	0.9794
448.8	22.28	0	A₂	0.9794
440.3	22.71	1.813	A₁	0.9794
426.8	23.43	4.667	A₁	0.9794
420.1	23.8	0.6226	B₁	0.9794
404.8	24.71	0.3718	B₂	0.9794
404.8	24.71	0	A₂	0.9794
396.6	25.22	0	A₂	0.9794
387.1	25.83	0.0104	B₁	0.9794
379.2	26.37	0	A₂	0.9794
375.2	26.65	0.9149	B₁	0.9794
373.2	26.79	0.4431	B₂	0.9794
369.6	27.06	0	A₂	0.9794
352.9	28.33	0	A₂	0.9794
343.1	29.15	0.0031	B₂	0.9794
335.8	29.78	0	A₂	0.9794
334.7	29.88	0.1914	A₁	0.9794
331.6	30.16	0.4763	B₁	0.9794
311.4	32.11	3.389	A₁	0.9794
296.7	33.7	0.0339	B₁	0.9794
295.5	33.84	0.1522	A₁	0.9794
276.1	36.21	0	A₂	0.9794
265.9	37.6	0	A₂	0.9794
262.4	38.11	0.5824	B₁	0.9794
253.7	39.42	0.4176	B₁	0.9794
244.7	40.87	0.0382	A₁	0.9794
233.2	42.89	13.04	B₂	0.9794
233.1	42.89	0.1336	B₁	0.9794
224.1	44.62	4.213	B₂	0.9794
212.4	47.09	0.9421	A₁	0.9794
195.7	51.09	1.973	B₁	0.9794
193.4	51.71	0	A₂	0.9794
169.9	58.84	0	A₂	0.9794
157.6	63.45	0.0094	B₁	0.9794
125.2	79.9	0	A₂	0.9794
121.5	82.33	0	A₂	0.9794
121	82.67	0.017	B₁	0.9794
85.82	116.5	0.0653	B₁	0.9794
67.91	147.2	0	A₂	0.9794
60.32	165.8	0.4165	B₁	0.9794
43.76	228.5	0.0619	B₁	0.9794
34.36	291	0.0303	B₁	0.9794
23.16	431.7	0	A₂	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