NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.168	6.108	A	0.9597
3148	3.177	14.22	A	0.9597
3144	3.181	22.45	A	0.9597
3130	3.195	35.1	A	0.9597
3123	3.202	25.82	A	0.9597
3122	3.203	37.62	A	0.9597
3120	3.206	18.65	A	0.9597
3118	3.207	66.77	A	0.9597
3117	3.208	8.991	A	0.9597
3109	3.217	2.32	A	0.9597
3106	3.22	0.1278	A	0.9597
3103	3.223	0.1254	A	0.9597
3103	3.223	0.9479	A	0.9597
3100	3.226	1.471	A	0.9597
3100	3.226	14.3	A	0.9597
3099	3.227	0.5992	A	0.9597
3097	3.229	14.86	A	0.9597
3095	3.231	5.09	A	0.9597
3093	3.234	8.822	A	0.9597
3083	3.243	12.5	A	0.9597
3083	3.243	43.67	A	0.9597
3081	3.246	22.11	A	0.9597
3081	3.246	18.03	A	0.9597
3080	3.247	10.5	A	0.9597
3077	3.25	8.677	A	0.9597
3071	3.256	0.0703	A	0.9597
3071	3.257	0.1765	A	0.9597
3069	3.259	0.123	A	0.9597
1615	6.191	0.6628	A	0.9691
1612	6.204	7.211	A	0.9691
1607	6.222	58.61	A	0.9691
1603	6.237	28.91	A	0.9691
1599	6.253	205.4	A	0.9691
1598	6.257	84.98	A	0.9691
1592	6.282	232.2	A	0.9691
1586	6.305	827.1	A	0.9691
1582	6.32	180.4	A	0.9691
1579	6.334	5.585	A	0.9691
1577	6.34	486.8	A	0.9691
1573	6.356	80.32	A	0.9691
1568	6.376	593.1	A	0.9691
1560	6.41	433.2	A	0.9691
1553	6.438	130.7	A	0.9691
1540	6.495	4.323	A	0.9691
1534	6.519	14.08	A	0.9691
1528	6.544	1.594	A	0.9691
1514	6.604	5.31	A	0.9691
1508	6.63	451.9	A	0.9691
1503	6.651	57.62	A	0.9691
1500	6.669	94.56	A	0.9691
1493	6.697	25.44	A	0.9691
1487	6.726	4.018	A	0.9691
1481	6.753	11.73	A	0.9691
1477	6.771	40.32	A	0.9691
1468	6.81	0.6965	A	0.9691
1466	6.821	41.68	A	0.9691
1458	6.857	58.88	A	0.9691
1452	6.885	42.51	A	0.9691
1445	6.919	105.6	A	0.9691
1439	6.951	74.64	A	0.9691
1436	6.963	64.68	A	0.9691
1428	7.001	36.2	A	0.9691
1419	7.048	29.85	A	0.9691
1414	7.075	38.59	A	0.9691
1396	7.164	61.46	A	0.9691
1387	7.211	125.6	A	0.9691
1377	7.26	7.658	A	0.9691
1370	7.299	80.39	A	0.9691
1367	7.314	9.796	A	0.9691
1359	7.358	47.56	A	0.9691
1353	7.392	204.6	A	0.9691
1351	7.401	1.746	A	0.9691
1348	7.419	27.4	A	0.9691
1342	7.452	5.318	A	0.9691
1338	7.475	39.98	A	0.9691
1330	7.521	122.2	A	0.9691
1328	7.531	59.92	A	0.9691
1327	7.534	12.04	A	0.9691
1324	7.554	40.2	A	0.9691
1319	7.58	390.3	A	0.9691
1317	7.594	216.6	A	0.9691
1311	7.63	90.57	A	0.9691
1302	7.683	290.2	A	0.9691
1300	7.689	439.2	A	0.9691
1296	7.715	30.91	A	0.9691
1282	7.798	518.8	A	0.9691
1276	7.839	138	A	0.9691
1274	7.847	5.593	A	0.9691
1267	7.892	20.64	A	0.9691
1259	7.941	89.16	A	0.9691
1255	7.971	78.51	A	0.9691
1251	7.993	832.4	A	0.9691
1246	8.023	47.38	A	0.9691
1241	8.056	88.47	A	0.9691
1240	8.067	60.68	A	0.9691
1235	8.095	101.5	A	0.9691
1222	8.187	48.85	A	0.9691
1215	8.231	1.329	A	0.9691
1209	8.269	101.4	A	0.9691
1198	8.348	4.909	A	0.9691
1193	8.385	17.97	A	0.9691
1180	8.477	29.24	A	0.9691
1178	8.487	0.891	A	0.9691
1171	8.538	9.249	A	0.9691
1169	8.557	4.206	A	0.9691
1160	8.62	5.518	A	0.9691
1138	8.784	33.37	A	0.9691
1132	8.83	15.41	A	0.9691
1125	8.89	0.5508	A	0.9691
1116	8.962	83.55	A	0.9691
1110	9.006	5.183	A	0.9691
1107	9.033	1.091	A	0.9691
1101	9.08	63.22	A	0.9691
1097	9.117	17.11	A	0.9691
1081	9.25	8.564	A	0.9691
1080	9.258	1.73	A	0.9794
1074	9.312	5.807	A	0.9794
1071	9.333	1.749	A	0.9794
1065	9.389	8.037	A	0.9794
1053	9.493	2.682	A	0.9794
1048	9.54	1.188	A	0.9794
1029	9.723	21.04	A	0.9794
1002	9.976	2.648	A	0.9794
1001	9.993	9.85	A	0.9794
996.6	10.03	47.5	A	0.9794
989.3	10.11	12.68	A	0.9794
973.3	10.27	0.0464	A	0.9794
972.7	10.28	0.0514	A	0.9794
966.5	10.35	0.0016	A	0.9794
965.2	10.36	0.1081	A	0.9794
960.5	10.41	0.1244	A	0.9794
957.4	10.44	0.0286	A	0.9794
938.6	10.65	5.583	A	0.9794
929.8	10.76	0.1797	A	0.9794
929.3	10.76	0.6832	A	0.9794
926.4	10.79	0.6056	A	0.9794
922.7	10.84	0.1191	A	0.9794
916.7	10.91	0.0006	A	0.9794
897.3	11.14	5.076	A	0.9794
892.5	11.2	0.2291	A	0.9794
885.2	11.3	0.4287	A	0.9794
882.1	11.34	10.49	A	0.9794
877.1	11.4	0.0287	A	0.9794
868.7	11.51	16.41	A	0.9794
855.8	11.69	0.0421	A	0.9794
854.6	11.7	1.682	A	0.9794
853.1	11.72	0.2268	A	0.9794
839	11.92	76.41	A	0.9794
832.3	12.01	0.7635	A	0.9794
821.2	12.18	27.17	A	0.9794
810.8	12.33	13.98	A	0.9794
809.8	12.35	39.99	A	0.9794
804.6	12.43	1.092	A	0.9794
801.1	12.48	0.4917	A	0.9794
794.8	12.58	6.002	A	0.9794
788.1	12.69	18.12	A	0.9794
787.4	12.7	6.946	A	0.9794
785.5	12.73	69.78	A	0.9794
784.2	12.75	42.88	A	0.9794
764.4	13.08	21.79	A	0.9794
762.6	13.11	6.099	A	0.9794
761.7	13.13	7.851	A	0.9794
756	13.23	39.57	A	0.9794
755.7	13.23	68.41	A	0.9794
744.6	13.43	12.51	A	0.9794
734.4	13.62	52.45	A	0.9794
733.8	13.63	1.886	A	0.9794
727	13.76	3.163	A	0.9794
718.1	13.93	3.356	A	0.9794
717.3	13.94	2.524	A	0.9794
716	13.97	0.4964	A	0.9794
714.9	13.99	55.6	A	0.9794
712.2	14.04	2.93	A	0.9794
705.6	14.17	12.08	A	0.9794
704.2	14.2	12.36	A	0.9794
696.1	14.37	0.709	A	0.9794
687.9	14.54	3.352	A	0.9794
683.6	14.63	0.8021	A	0.9794
676.8	14.78	0.2752	A	0.9794
673	14.86	1.786	A	0.9794
667.4	14.98	0.3915	A	0.9794
651.1	15.36	21.52	A	0.9794
645.8	15.48	0.8318	A	0.9794
642.1	15.57	8.274	A	0.9794
627.9	15.93	8.056	A	0.9794
624.6	16.01	2.462	A	0.9794
622.3	16.07	0.0598	A	0.9794
618.1	16.18	4.158	A	0.9794
615.6	16.24	0.201	A	0.9794
614.8	16.27	2.025	A	0.9794
607.4	16.46	9.673	A	0.9794
604.6	16.54	3.09	A	0.9794
594.9	16.81	1.231	A	0.9794
579.2	17.27	0.4912	A	0.9794
572.3	17.47	0.8647	A	0.9794
553.8	18.06	0.1489	A	0.9794
551.9	18.12	2.263	A	0.9794
547.1	18.28	0.2883	A	0.9794
544.7	18.36	2.056	A	0.9794
536.3	18.65	8.664	A	0.9794
536	18.66	8.393	A	0.9794
528.6	18.92	1.692	A	0.9794
523.4	19.1	0.3623	A	0.9794
519.6	19.25	0.1068	A	0.9794
518	19.3	1.548	A	0.9794
492.6	20.3	0.7125	A	0.9794
487.4	20.52	4.183	A	0.9794
479	20.88	0.076	A	0.9794
475	21.05	0.208	A	0.9794
458.5	21.81	11	A	0.9794
455.5	21.95	0.0052	A	0.9794
444.4	22.5	0.0094	A	0.9794
440.4	22.71	3.571	A	0.9794
434.5	23.01	3.936	A	0.9794
431.9	23.15	2.003	A	0.9794
430.2	23.24	4.175	A	0.9794
419.7	23.82	0.357	A	0.9794
411.3	24.31	0.6786	A	0.9794
406.1	24.62	0.5824	A	0.9794
401.3	24.92	8.258	A	0.9794
392.2	25.5	0.1431	A	0.9794
369.5	27.06	0.0637	A	0.9794
360.6	27.73	16.03	A	0.9794
346.3	28.88	0.1177	A	0.9794
345.4	28.95	0.2985	A	0.9794
321.9	31.07	4.604	A	0.9794
319.9	31.26	0.3025	A	0.9794
312.9	31.96	0.5592	A	0.9794
295.1	33.89	8.129	A	0.9794
291.7	34.29	0.8865	A	0.9794
274.5	36.42	0.1095	A	0.9794
272.7	36.67	0.0654	A	0.9794
264.3	37.84	0.1679	A	0.9794
259.5	38.54	13.99	A	0.9794
250.3	39.95	1.96	A	0.9794
235.3	42.5	0.5296	A	0.9794
208.9	47.86	1.568	A	0.9794
195.1	51.26	7.558	A	0.9794
185.4	53.94	0.3144	A	0.9794
152.8	65.44	1.179	A	0.9794
150.1	66.64	1.222	A	0.9794
137.5	72.72	0.0122	A	0.9794
129.3	77.35	0.1234	A	0.9794
122.8	81.46	0.0137	A	0.9794
116.1	86.14	0.2413	A	0.9794
112.4	88.97	1.184	A	0.9794
110.3	90.66	0.5507	A	0.9794
80.14	124.8	2.384	A	0.9794
69.19	144.5	0.4961	A	0.9794
67.28	148.6	0.1312	A	0.9794
55.41	180.5	0.1356	A	0.9794
51.73	193.3	0.3678	A	0.9794
36.66	272.8	0.0667	A	0.9794
31.06	321.9	0.0985	A	0.9794
14.91	670.9	0.0186	A	0.9794
10.57	946.5	0.0054	A	0.9794
5.838	1713	0.0033	A	0.9794
4.739	2110	0.0032	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