NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3055	3.273	223.7	A	0.9595
3055	3.274	146.2	A	0.9595
3054	3.275	44.23	A	0.9595
3053	3.275	216.8	A	0.9595
3049	3.279	187.8	A	0.9595
3040	3.29	44.3	A	0.9595
3037	3.292	58.37	A	0.9595
3035	3.294	14.17	A	0.9595
3035	3.295	24.76	A	0.9595
3034	3.296	128.5	A	0.9595
3034	3.296	63.5	A	0.9595
3032	3.298	11.95	A	0.9595
3031	3.299	42.08	A	0.9595
3031	3.299	0.6757	A	0.9595
3030	3.301	1.354	A	0.9595
3029	3.301	0.0709	A	0.9595
3028	3.303	12.16	A	0.9595
3027	3.304	4.911	A	0.9595
3012	3.32	94.36	A	0.9595
2990	3.344	18.41	A	0.9595
1641	6.093	10.33	A	0.9523
1620	6.172	13.03	A	0.9523
1590	6.289	0.8456	A	0.9523
1584	6.314	31.71	A	0.9523
1575	6.35	35.28	A	0.9523
1573	6.358	4.255	A	0.9523
1570	6.371	8.091	A	0.9523
1565	6.39	88.37	A	0.9523
1563	6.398	15.18	A	0.9523
1557	6.423	61.47	A	0.9523
1551	6.449	8.443	A	0.9523
1550	6.452	22.3	A	0.9523
1544	6.478	11.98	A	0.9523
1531	6.531	8.389	A	0.9523
1522	6.569	7.024	A	0.9523
1516	6.595	60.76	A	0.9523
1509	6.627	13.78	A	0.9523
1502	6.657	49.62	A	0.9523
1488	6.719	25.5	A	0.9523
1481	6.753	9.52	A	0.9523
1476	6.776	4.707	A	0.9523
1468	6.814	3.251	A	0.9523
1466	6.824	3.712	A	0.9523
1464	6.829	5.758	A	0.9523
1456	6.866	15.67	A	0.9523
1454	6.877	6.682	A	0.9523
1449	6.903	15.51	A	0.9523
1443	6.932	67.26	A	0.9523
1440	6.943	43.6	A	0.9523
1431	6.986	14.69	A	0.9523
1428	7.004	54.22	A	0.9523
1425	7.02	12.94	A	0.9523
1419	7.045	21.36	A	0.9523
1416	7.064	2.539	A	0.9523
1412	7.08	2.367	A	0.9523
1410	7.091	24.03	A	0.9523
1400	7.143	1.88	A	0.9523
1393	7.18	12.48	A	0.9523
1391	7.191	4.507	A	0.9523
1389	7.201	27.21	A	0.9523
1382	7.236	16.01	A	0.9523
1381	7.239	65.14	A	0.9523
1374	7.279	35.99	A	0.9523
1370	7.3	15.21	A	0.9523
1365	7.325	5.051	A	0.9523
1363	7.336	0.3849	A	0.9523
1359	7.357	16.89	A	0.9523
1355	7.382	86.95	A	0.9523
1351	7.402	1.049	A	0.9523
1349	7.414	27.27	A	0.9523
1344	7.438	9.144	A	0.9523
1338	7.474	28.09	A	0.9523
1331	7.516	5.133	A	0.9523
1329	7.525	47.62	A	0.9523
1326	7.54	43.96	A	0.9523
1317	7.592	15.8	A	0.9523
1311	7.63	17.94	A	0.9523
1310	7.636	174	A	0.9523
1302	7.679	18.04	A	0.9523
1296	7.717	300.2	A	0.9523
1292	7.742	59.89	A	0.9523
1289	7.76	136.4	A	0.9523
1274	7.848	115	A	0.9523
1270	7.874	58.12	A	0.9523
1267	7.891	32.33	A	0.9523
1263	7.917	75.25	A	0.9523
1259	7.943	99.77	A	0.9523
1253	7.978	65.87	A	0.9523
1242	8.05	120.1	A	0.9523
1236	8.092	251.2	A	0.9523
1229	8.139	185.6	A	0.9523
1211	8.257	22.56	A	0.9523
1205	8.301	26.38	A	0.9523
1199	8.341	11.3	A	0.9523
1190	8.401	93.31	A	0.9523
1184	8.446	9.336	A	0.9523
1180	8.472	40.5	A	0.9523
1177	8.493	16.66	A	0.9523
1171	8.539	84.31	A	0.9523
1157	8.641	18.35	A	0.9523
1151	8.685	39.5	A	0.9523
1146	8.723	52.62	A	0.9523
1143	8.748	91.98	A	0.9523
1135	8.811	266.3	A	0.9523
1130	8.851	101.4	A	0.9523
1120	8.928	37.44	A	0.9523
1117	8.956	121.6	A	0.9523
1090	9.174	76.24	A	0.9523
1076	9.295	36.2	A	0.9523
1071	9.34	35.96	A	0.9523
1052	9.509	35.94	A	0.9563
1038	9.636	19.37	A	0.9563
1026	9.746	0.3411	A	0.9563
1013	9.87	2.538	A	0.9563
999.8	10	10.7	A	0.9563
987.2	10.13	12.77	A	0.9563
979.5	10.21	1.082	A	0.9563
972.8	10.28	4.807	A	0.9563
969.6	10.31	0.5995	A	0.9563
960.1	10.42	106.2	A	0.9563
958.5	10.43	0.0001	A	0.9563
955.4	10.47	0.0315	A	0.9563
952.9	10.49	0.0126	A	0.9563
948.6	10.54	0.0128	A	0.9563
934.9	10.7	0.1801	A	0.9563
918.8	10.88	34.01	A	0.9563
894.2	11.18	1.712	A	0.9563
886.9	11.28	14.86	A	0.9563
881.1	11.35	19.51	A	0.9563
879.6	11.37	144.2	A	0.9563
876.2	11.41	0.9618	A	0.9563
873.8	11.44	2.585	A	0.9563
868.6	11.51	59.63	A	0.9563
864.6	11.57	1.806	A	0.9563
862.3	11.6	2.747	A	0.9563
850.2	11.76	6.97	A	0.9563
845.4	11.83	3.433	A	0.9563
832.6	12.01	2.288	A	0.9563
830.4	12.04	1.945	A	0.9563
829.5	12.06	6.951	A	0.9563
829.4	12.06	5.413	A	0.9563
816.1	12.25	12.48	A	0.9563
800.2	12.5	2.843	A	0.9563
792.6	12.62	0.2435	A	0.9563
790	12.66	0.011	A	0.9563
783.3	12.77	4.314	A	0.9563
780.8	12.81	0.6769	A	0.9563
775.4	12.9	0.8599	A	0.9563
774.8	12.91	2.55	A	0.9563
774	12.92	18.88	A	0.9563
772.3	12.95	1.856	A	0.9563
770.9	12.97	1.738	A	0.9563
767.7	13.03	0.7537	A	0.9563
766.2	13.05	0.4282	A	0.9563
763.2	13.1	4.611	A	0.9563
761.2	13.14	0.6089	A	0.9563
756.1	13.23	2.303	A	0.9563
750.9	13.32	26.56	A	0.9563
740	13.51	0.001	A	0.9563
738.3	13.55	6.127	A	0.9563
734.6	13.61	0.0461	A	0.9563
726.2	13.77	0.346	A	0.9563
714.1	14	3.048	A	0.9563
709	14.1	0.274	A	0.9563
702.2	14.24	0.0045	A	0.9563
698.9	14.31	0.2075	A	0.9563
698.9	14.31	6.691	A	0.9563
685.6	14.59	0.0552	A	0.9563
684.4	14.61	1.21	A	0.9563
681.7	14.67	0.5862	A	0.9563
678	14.75	1.81	A	0.9563
670	14.92	4.191	A	0.9563
668.4	14.96	1.58	A	0.9563
655.3	15.26	1.571	A	0.9563
649.6	15.4	0.9168	A	0.9563
642.6	15.56	2.273	A	0.9563
639.6	15.64	5.559	A	0.9563
634.8	15.75	0.0133	A	0.9563
627.9	15.93	2.7	A	0.9563
618.1	16.18	0.0061	A	0.9563
613.5	16.3	7.591	A	0.9563
607	16.47	0.0008	A	0.9563
599.3	16.69	6.215	A	0.9563
598.4	16.71	3.739	A	0.9563
596.3	16.77	0.1677	A	0.9563
596.3	16.77	3.855	A	0.9563
591.6	16.9	0.0268	A	0.9563
583.7	17.13	2.934	A	0.9563
581.4	17.2	12.02	A	0.9563
565.2	17.69	21.29	A	0.9563
564.1	17.73	0.0667	A	0.9563
560.7	17.84	6.436	A	0.9563
554	18.05	0.0628	A	0.9563
548.2	18.24	5.298	A	0.9563
547	18.28	0.0096	A	0.9563
541.6	18.47	1.425	A	0.9563
536.8	18.63	0.1421	A	0.9563
533.1	18.76	0.7661	A	0.9563
524.6	19.06	0.2972	A	0.9563
515.2	19.41	0.1169	A	0.9563
511.5	19.55	0.7378	A	0.9563
500.9	19.97	0.5539	A	0.9563
487.4	20.52	3.738	A	0.9563
486.7	20.55	0.3084	A	0.9563
483.2	20.69	24.11	A	0.9563
479.6	20.85	0.1319	A	0.9563
472	21.18	2.58	A	0.9563
454.6	22	0.0042	A	0.9563
432	23.15	4.288	A	0.9563
420.3	23.79	0.55	A	0.9563
420.3	23.8	1.441	A	0.9563
411.7	24.29	1.883	A	0.9563
410.7	24.35	0.2204	A	0.9563
403.1	24.81	3.296	A	0.9563
400.5	24.97	0.0321	A	0.9563
395.7	25.27	0.5955	A	0.9563
390.9	25.58	0.2002	A	0.9563
378.5	26.42	1.499	A	0.9563
366.1	27.31	0.5044	A	0.9563
353.3	28.3	0.0014	A	0.9563
352	28.41	3.167	A	0.9563
345	28.99	0.1558	A	0.9563
331.5	30.17	0.2644	A	0.9563
328.5	30.44	0.2731	A	0.9563
317.1	31.54	4.066	A	0.9563
311.7	32.08	2.97	A	0.9563
310.5	32.2	0.0012	A	0.9563
301	33.23	0	A	0.9563
291.6	34.29	1.101	A	0.9563
267.8	37.35	0.0072	A	0.9563
265.4	37.68	0.0145	A	0.9563
259.8	38.49	3.412	A	0.9563
249.8	40.04	0.0613	A	0.9563
243.2	41.12	0.0044	A	0.9563
232.8	42.95	0.0714	A	0.9563
227.5	43.96	0.1022	A	0.9563
225.2	44.41	0.2349	A	0.9563
217.7	45.94	1.469	A	0.9563
202.3	49.42	15.64	A	0.9563
183.4	54.52	0.3967	A	0.9563
180.4	55.44	0.2635	A	0.9563
166.7	59.98	0.567	A	0.9563
156.3	63.99	1.356	A	0.9563
133	75.21	0.0023	A	0.9563
115.3	86.76	0.0587	A	0.9563
113.5	88.09	0.0433	A	0.9563
86.27	115.9	0.0146	A	0.9563
79.21	126.2	0.0304	A	0.9563
66.78	149.7	0.0109	A	0.9563
41.61	240.4	0.005	A	0.9563
37.79	264.6	0.0001	A	0.9563
17.56	569.6	0.4659	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq geom=check guess=check
# nofmm

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