NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.172	11.03	A	0.9597
3151	3.174	19.46	A	0.9597
3143	3.181	27.03	A	0.9597
3129	3.196	65.67	A	0.9597
3129	3.196	7.028	A	0.9597
3122	3.204	17	A	0.9597
3119	3.206	31.91	A	0.9597
3117	3.208	69.59	A	0.9597
3109	3.216	6.789	A	0.9597
3107	3.219	7.599	A	0.9597
3105	3.221	4.769	A	0.9597
3102	3.224	11.17	A	0.9597
3101	3.225	8.669	A	0.9597
3099	3.227	2.05	A	0.9597
3099	3.227	5.939	A	0.9597
3098	3.228	0.1831	A	0.9597
3095	3.231	15.19	A	0.9597
3092	3.234	10.61	A	0.9597
3086	3.24	11.87	A	0.9597
3086	3.241	21.87	A	0.9597
3082	3.244	42.3	A	0.9597
3080	3.246	13.44	A	0.9597
3080	3.246	24.01	A	0.9597
3079	3.247	10.29	A	0.9597
3074	3.253	1.486	A	0.9597
3073	3.254	0.2281	A	0.9597
3070	3.258	0.2727	A	0.9597
3068	3.259	0.5012	A	0.9597
1615	6.192	1.567	A	0.9691
1611	6.208	2.219	A	0.9691
1610	6.21	50.51	A	0.9691
1607	6.222	139.4	A	0.9691
1599	6.253	350.8	A	0.9691
1593	6.277	87.74	A	0.9691
1590	6.288	265	A	0.9691
1582	6.321	279.3	A	0.9691
1578	6.337	130.2	A	0.9691
1575	6.348	230.1	A	0.9691
1572	6.362	2.265	A	0.9691
1568	6.376	60.3	A	0.9691
1567	6.383	504.8	A	0.9691
1560	6.41	97.03	A	0.9691
1552	6.445	329.1	A	0.9691
1538	6.503	112.9	A	0.9691
1534	6.52	38.39	A	0.9691
1523	6.565	28.5	A	0.9691
1515	6.601	349.8	A	0.9691
1504	6.65	22.64	A	0.9691
1500	6.666	34.22	A	0.9691
1493	6.7	8.118	A	0.9691
1490	6.709	55.08	A	0.9691
1480	6.756	2.11	A	0.9691
1473	6.787	681.8	A	0.9691
1467	6.815	5.553	A	0.9691
1466	6.82	99.02	A	0.9691
1460	6.85	66.42	A	0.9691
1455	6.872	134.8	A	0.9691
1452	6.886	382.2	A	0.9691
1447	6.911	101.3	A	0.9691
1443	6.928	530.4	A	0.9691
1437	6.958	80.72	A	0.9691
1426	7.013	57.72	A	0.9691
1419	7.048	23.89	A	0.9691
1411	7.09	102.6	A	0.9691
1403	7.127	1.703	A	0.9691
1387	7.208	81.88	A	0.9691
1379	7.254	40.55	A	0.9691
1372	7.29	26.73	A	0.9691
1370	7.3	116.2	A	0.9691
1366	7.319	41.6	A	0.9691
1360	7.353	44.49	A	0.9691
1348	7.42	6.921	A	0.9691
1344	7.44	197.8	A	0.9691
1340	7.46	7.682	A	0.9691
1336	7.488	28.9	A	0.9691
1330	7.517	211.4	A	0.9691
1330	7.52	83.61	A	0.9691
1328	7.529	355.5	A	0.9691
1318	7.585	72.46	A	0.9691
1318	7.589	142	A	0.9691
1311	7.628	40.93	A	0.9691
1311	7.631	640.9	A	0.9691
1305	7.664	92.39	A	0.9691
1297	7.71	74.14	A	0.9691
1293	7.735	80.73	A	0.9691
1281	7.808	200.2	A	0.9691
1276	7.835	36.43	A	0.9691
1274	7.849	334.5	A	0.9691
1264	7.913	299.8	A	0.9691
1258	7.949	48.93	A	0.9691
1253	7.979	168.6	A	0.9691
1246	8.024	35.73	A	0.9691
1242	8.054	156.1	A	0.9691
1238	8.08	36.89	A	0.9691
1229	8.139	46.09	A	0.9691
1222	8.182	223.2	A	0.9691
1216	8.223	206.9	A	0.9691
1200	8.332	173.2	A	0.9691
1196	8.358	1199	A	0.9691
1187	8.427	20.81	A	0.9691
1183	8.45	610.4	A	0.9691
1180	8.476	4.252	A	0.9691
1176	8.504	27.6	A	0.9691
1172	8.536	185.7	A	0.9691
1167	8.569	154.9	A	0.9691
1153	8.67	1.851	A	0.9691
1140	8.769	49.6	A	0.9691
1132	8.83	14.3	A	0.9691
1127	8.871	75.73	A	0.9691
1119	8.94	3.316	A	0.9691
1109	9.015	24.78	A	0.9691
1107	9.036	11.34	A	0.9691
1092	9.157	8.207	A	0.9691
1089	9.186	151.2	A	0.9691
1086	9.207	48.75	A	0.9794
1076	9.297	6.852	A	0.9794
1070	9.349	4.334	A	0.9794
1067	9.372	54.72	A	0.9794
1062	9.418	40.96	A	0.9794
1059	9.442	33.17	A	0.9794
1042	9.6	182.7	A	0.9794
1031	9.703	273.4	A	0.9794
1002	9.976	27.16	A	0.9794
1002	9.981	50.53	A	0.9794
995.7	10.04	26.28	A	0.9794
989.8	10.1	4.12	A	0.9794
976.8	10.24	0.029	A	0.9794
975.9	10.25	0.0326	A	0.9794
972.5	10.28	0.0447	A	0.9794
966	10.35	0.0056	A	0.9794
961.6	10.4	0.015	A	0.9794
957.9	10.44	0.1571	A	0.9794
939	10.65	0.506	A	0.9794
929.4	10.76	34.65	A	0.9794
929.2	10.76	16.85	A	0.9794
928.6	10.77	1.228	A	0.9794
920.9	10.86	0.3859	A	0.9794
917.4	10.9	0.1155	A	0.9794
908.2	11.01	159.7	A	0.9794
892.3	11.21	0.887	A	0.9794
887.3	11.27	69.89	A	0.9794
885.3	11.3	0.1466	A	0.9794
859.9	11.63	7.045	A	0.9794
858.4	11.65	29.42	A	0.9794
857.2	11.67	4.798	A	0.9794
854.3	11.71	1.907	A	0.9794
853.4	11.72	1.795	A	0.9794
852.5	11.73	63.61	A	0.9794
844.5	11.84	1.111	A	0.9794
837.7	11.94	21.41	A	0.9794
825.4	12.12	5.145	A	0.9794
821.3	12.18	15.25	A	0.9794
815.2	12.27	10.11	A	0.9794
807.7	12.38	8.316	A	0.9794
798.1	12.53	24.49	A	0.9794
794.9	12.58	34.52	A	0.9794
786.9	12.71	45.14	A	0.9794
776.6	12.88	78.36	A	0.9794
767.1	13.04	12.8	A	0.9794
764.9	13.07	1.81	A	0.9794
762.4	13.12	2.567	A	0.9794
758.1	13.19	47.13	A	0.9794
756.9	13.21	87.05	A	0.9794
755.5	13.24	15.74	A	0.9794
745.9	13.41	20.54	A	0.9794
744.4	13.43	17.12	A	0.9794
739.9	13.52	15.07	A	0.9794
728.3	13.73	4.995	A	0.9794
723.5	13.82	29.48	A	0.9794
719.4	13.9	0.5504	A	0.9794
715.8	13.97	0.6474	A	0.9794
711.6	14.05	27.45	A	0.9794
709.2	14.1	135.6	A	0.9794
705.6	14.17	6.607	A	0.9794
699.9	14.29	26.84	A	0.9794
690.6	14.48	27.97	A	0.9794
690.1	14.49	9.076	A	0.9794
681.8	14.67	0.2804	A	0.9794
667.5	14.98	6.574	A	0.9794
667.1	14.99	0.9959	A	0.9794
659.4	15.16	1.245	A	0.9794
654.1	15.29	14.65	A	0.9794
650.9	15.36	1.347	A	0.9794
643.6	15.54	6.201	A	0.9794
631.1	15.85	0.7228	A	0.9794
626.2	15.97	54.05	A	0.9794
623.2	16.05	5.524	A	0.9794
621	16.1	3.46	A	0.9794
616.7	16.21	2.003	A	0.9794
606.9	16.48	8.985	A	0.9794
606.2	16.5	1.139	A	0.9794
603.4	16.57	0.361	A	0.9794
597	16.75	0.2288	A	0.9794
577.9	17.3	9.861	A	0.9794
567.9	17.61	0.0697	A	0.9794
562.4	17.78	8.915	A	0.9794
557	17.95	9.404	A	0.9794
550	18.18	0.0747	A	0.9794
547.6	18.26	2.857	A	0.9794
541.8	18.46	2.284	A	0.9794
535.7	18.67	0.6415	A	0.9794
525.6	19.03	4.186	A	0.9794
522.2	19.15	0.98	A	0.9794
515.5	19.4	5.693	A	0.9794
512.5	19.51	1.81	A	0.9794
497	20.12	0.4693	A	0.9794
493.4	20.27	3.869	A	0.9794
482.5	20.72	0.5577	A	0.9794
472.8	21.15	3.762	A	0.9794
464.3	21.54	1.118	A	0.9794
450.9	22.18	10.13	A	0.9794
450.3	22.21	10.15	A	0.9794
446.7	22.39	0.8627	A	0.9794
434.8	23	0.106	A	0.9794
432.4	23.13	0.9652	A	0.9794
431	23.2	0.8699	A	0.9794
428.3	23.35	1.903	A	0.9794
413.8	24.17	0.3936	A	0.9794
404.5	24.72	17.06	A	0.9794
394	25.38	0.9659	A	0.9794
381.5	26.21	0.5343	A	0.9794
374.4	26.71	0.1401	A	0.9794
367.4	27.22	1.493	A	0.9794
351.7	28.43	1.109	A	0.9794
334.5	29.89	1.334	A	0.9794
317.5	31.5	0.7326	A	0.9794
316	31.65	0.7635	A	0.9794
298.8	33.47	2.866	A	0.9794
293.1	34.11	0.1695	A	0.9794
289.3	34.57	2.688	A	0.9794
271.6	36.81	3.928	A	0.9794
271.3	36.86	0.542	A	0.9794
265.5	37.66	0.5607	A	0.9794
238.3	41.97	7.913	A	0.9794
235.1	42.54	23.22	A	0.9794
222.3	44.98	53.36	A	0.9794
205.7	48.63	4.143	A	0.9794
184.6	54.18	0.1986	A	0.9794
171.6	58.29	3.592	A	0.9794
170.8	58.56	4.298	A	0.9794
145.5	68.74	8.894	A	0.9794
142.6	70.15	0.4103	A	0.9794
140.4	71.22	3.36	A	0.9794
128.5	77.81	1.434	A	0.9794
124.2	80.51	5.14	A	0.9794
115	86.96	0.3835	A	0.9794
99.09	100.9	0.3037	A	0.9794
74.59	134.1	1.008	A	0.9794
69.41	144.1	0.2799	A	0.9794
68.7	145.6	0.02	A	0.9794
57.3	174.5	0.0936	A	0.9794
54.77	182.6	0.0392	A	0.9794
45.55	219.6	0.788	A	0.9794
34.54	289.5	0.1597	A	0.9794
28.84	346.8	0.0971	A	0.9794
11.02	907.7	0.0286	A	0.9794
8.499	1177	0.0067	A	0.9794
7.07	1414	0.0028	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