NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.174	14.1	A	0.9595
3139	3.185	18.39	A	0.9595
3128	3.196	13.7	A	0.9595
3119	3.207	75.01	A	0.9595
3115	3.21	34.9	A	0.9595
3114	3.212	58.08	A	0.9595
3113	3.212	41.63	A	0.9595
3113	3.212	35.17	A	0.9595
3109	3.216	6.502	A	0.9595
3101	3.225	23.84	A	0.9595
3099	3.227	4.594	A	0.9595
3098	3.228	16.73	A	0.9595
3098	3.228	1.41	A	0.9595
3096	3.23	0.8427	A	0.9595
3094	3.232	1.435	A	0.9595
3092	3.234	7.037	A	0.9595
3091	3.235	3.242	A	0.9595
3086	3.24	2.119	A	0.9595
3084	3.242	8.804	A	0.9595
3075	3.252	42.85	A	0.9595
3075	3.252	42.66	A	0.9595
3074	3.253	56.86	A	0.9595
3064	3.264	24.52	A	0.9595
3064	3.264	23.33	A	0.9595
3063	3.265	12.23	A	0.9595
3059	3.269	0.4986	A	0.9595
3059	3.269	1.647	A	0.9595
3059	3.269	0.5627	A	0.9595
1591	6.285	0.4628	A	0.9523
1590	6.291	0.3899	A	0.9523
1589	6.295	0.2395	A	0.9523
1588	6.299	0.1033	A	0.9523
1583	6.318	0.8381	A	0.9523
1580	6.331	14.75	A	0.9523
1577	6.34	1.486	A	0.9523
1577	6.343	5.96	A	0.9523
1574	6.354	11.42	A	0.9523
1568	6.377	0.5731	A	0.9523
1564	6.393	0.0178	A	0.9523
1564	6.395	0.1728	A	0.9523
1560	6.41	6.08	A	0.9523
1556	6.425	1.22	A	0.9523
1551	6.447	0.9628	A	0.9523
1540	6.493	3.016	A	0.9523
1537	6.507	9.959	A	0.9523
1527	6.551	12.38	A	0.9523
1520	6.578	9.736	A	0.9523
1501	6.663	3.56	A	0.9523
1494	6.695	5.369	A	0.9523
1485	6.734	0.1459	A	0.9523
1482	6.746	8.284	A	0.9523
1478	6.767	15.25	A	0.9523
1466	6.82	0.0753	A	0.9523
1465	6.826	0.1987	A	0.9523
1462	6.841	53.36	A	0.9523
1458	6.86	13.68	A	0.9523
1452	6.889	1.903	A	0.9523
1446	6.916	2.026	A	0.9523
1435	6.969	60.21	A	0.9523
1429	7	35.94	A	0.9523
1424	7.023	29.65	A	0.9523
1413	7.076	1.892	A	0.9523
1402	7.131	7.95	A	0.9523
1394	7.176	2.48	A	0.9523
1386	7.215	0.7153	A	0.9523
1374	7.279	26.28	A	0.9523
1364	7.329	28.72	A	0.9523
1358	7.363	14.71	A	0.9523
1351	7.4	3.368	A	0.9523
1343	7.444	0.1089	A	0.9523
1342	7.454	0.5306	A	0.9523
1335	7.49	1.405	A	0.9523
1330	7.518	0.2102	A	0.9523
1325	7.546	0.4697	A	0.9523
1323	7.561	2.672	A	0.9523
1319	7.581	3.549	A	0.9523
1318	7.588	0.9957	A	0.9523
1317	7.593	1.952	A	0.9523
1312	7.62	1.152	A	0.9523
1307	7.649	0.0937	A	0.9523
1299	7.699	0.365	A	0.9523
1294	7.728	5.087	A	0.9523
1293	7.736	0.4725	A	0.9523
1290	7.755	3.238	A	0.9523
1288	7.762	0.3776	A	0.9523
1281	7.805	0.299	A	0.9523
1274	7.849	0.3227	A	0.9523
1266	7.897	2.806	A	0.9523
1265	7.907	1.504	A	0.9523
1255	7.968	0.3436	A	0.9523
1253	7.979	5.308	A	0.9523
1251	7.994	7.283	A	0.9523
1246	8.025	3.176	A	0.9523
1238	8.076	3.069	A	0.9523
1232	8.116	1.354	A	0.9523
1229	8.137	6.811	A	0.9523
1222	8.186	0.3316	A	0.9523
1211	8.255	0.8751	A	0.9523
1202	8.321	1.177	A	0.9523
1201	8.326	0.0126	A	0.9523
1187	8.428	0.2059	A	0.9523
1182	8.458	3.416	A	0.9523
1181	8.468	3.98	A	0.9523
1175	8.511	0.2082	A	0.9523
1172	8.53	0.648	A	0.9523
1151	8.689	1.078	A	0.9523
1147	8.72	0.1229	A	0.9523
1129	8.859	0.0295	A	0.9523
1127	8.873	0.4143	A	0.9523
1115	8.965	2.974	A	0.9523
1110	9.011	1.099	A	0.9523
1101	9.081	1.988	A	0.9523
1093	9.151	1.239	A	0.9523
1091	9.167	0.4554	A	0.9523
1080	9.26	0.2034	A	0.9523
1075	9.305	0.0447	A	0.9523
1064	9.395	1.376	A	0.9523
1057	9.456	1.413	A	0.9563
1056	9.472	5.164	A	0.9563
1048	9.543	5.1	A	0.9563
1039	9.625	0.8256	A	0.9563
1021	9.791	1.075	A	0.9563
1011	9.895	0.0191	A	0.9563
999.2	10.01	0.1475	A	0.9563
997.5	10.02	1.708	A	0.9563
996.1	10.04	0.3326	A	0.9563
982.5	10.18	0.0034	A	0.9563
982.3	10.18	0.0004	A	0.9563
981.3	10.19	0.0057	A	0.9563
968.5	10.33	0.3521	A	0.9563
967.3	10.34	0.3302	A	0.9563
966.7	10.34	0.6506	A	0.9563
947.6	10.55	0.3273	A	0.9563
942.2	10.61	0.3771	A	0.9563
941.7	10.62	0.0403	A	0.9563
936.3	10.68	0.2773	A	0.9563
935.1	10.69	0.8578	A	0.9563
928.6	10.77	0.8888	A	0.9563
906.4	11.03	0.397	A	0.9563
891.4	11.22	0.4245	A	0.9563
888.3	11.26	0.0471	A	0.9563
885.7	11.29	1.977	A	0.9563
884.3	11.31	0.0126	A	0.9563
866.9	11.54	1.714	A	0.9563
860.2	11.62	20.97	A	0.9563
857.9	11.66	0.2234	A	0.9563
856.1	11.68	1.226	A	0.9563
854.8	11.7	5.889	A	0.9563
854.1	11.71	0.4744	A	0.9563
842.2	11.87	6.166	A	0.9563
820.9	12.18	1.923	A	0.9563
820.3	12.19	0.0947	A	0.9563
820.1	12.19	0.2456	A	0.9563
814	12.28	7.085	A	0.9563
804.3	12.43	36.48	A	0.9563
803.8	12.44	17.08	A	0.9563
795.9	12.56	2.243	A	0.9563
794	12.59	29.33	A	0.9563
786.6	12.71	1.798	A	0.9563
785.7	12.73	0.1785	A	0.9563
777.4	12.86	0.0837	A	0.9563
766.1	13.05	19.07	A	0.9563
764	13.09	3.701	A	0.9563
760.4	13.15	38.69	A	0.9563
755.2	13.24	3.507	A	0.9563
753.1	13.28	121.8	A	0.9563
751.9	13.3	55.17	A	0.9563
744.2	13.44	0.6498	A	0.9563
740.5	13.5	22.56	A	0.9563
738.7	13.54	1.695	A	0.9563
737.8	13.55	6.177	A	0.9563
735.3	13.6	0.8311	A	0.9563
732.2	13.66	0.0599	A	0.9563
713.5	14.01	0.0152	A	0.9563
702.4	14.24	0.3865	A	0.9563
699.5	14.3	2.508	A	0.9563
696.7	14.35	6.227	A	0.9563
691.4	14.46	0.0007	A	0.9563
677.9	14.75	3.812	A	0.9563
667.7	14.98	2.269	A	0.9563
657.2	15.22	1.359	A	0.9563
654.2	15.29	0.6154	A	0.9563
652.2	15.33	0.1633	A	0.9563
650.6	15.37	0.8203	A	0.9563
638	15.67	8.307	A	0.9563
635.1	15.75	4.007	A	0.9563
625.3	15.99	1.482	A	0.9563
624.5	16.01	4.115	A	0.9563
617.5	16.2	1.636	A	0.9563
617.1	16.21	0.4236	A	0.9563
609.9	16.4	0.6887	A	0.9563
601.8	16.62	6.301	A	0.9563
593.8	16.84	1.369	A	0.9563
587.2	17.03	0.1793	A	0.9563
580.4	17.23	1.436	A	0.9563
571.4	17.5	0.2829	A	0.9563
566.9	17.64	4.467	A	0.9563
561.8	17.8	0.1218	A	0.9563
550.6	18.16	0.0629	A	0.9563
540.3	18.51	1.904	A	0.9563
536.4	18.64	2.458	A	0.9563
522.6	19.14	5.116	A	0.9563
518.6	19.28	0.2171	A	0.9563
515.5	19.4	3.78	A	0.9563
505.9	19.76	0.5196	A	0.9563
503.9	19.85	1.346	A	0.9563
490.3	20.4	0.0081	A	0.9563
480.2	20.82	0.3214	A	0.9563
474	21.1	5.641	A	0.9563
466.7	21.42	0.0586	A	0.9563
459.8	21.75	3.046	A	0.9563
457.3	21.87	2.087	A	0.9563
451.7	22.14	1.135	A	0.9563
442.6	22.6	1.901	A	0.9563
437.7	22.84	0.8435	A	0.9563
427	23.42	0.2545	A	0.9563
420.5	23.78	0.1536	A	0.9563
416.3	24.02	1.464	A	0.9563
398.1	25.12	0.2849	A	0.9563
391.5	25.54	0.1586	A	0.9563
385.5	25.94	0.0642	A	0.9563
369.3	27.08	0.1572	A	0.9563
362.6	27.58	0.0538	A	0.9563
340.6	29.36	1.074	A	0.9563
338.9	29.51	0.759	A	0.9563
334.8	29.87	0.4982	A	0.9563
323.6	30.9	0.0313	A	0.9563
309.5	32.31	0.1284	A	0.9563
300.2	33.31	0.0019	A	0.9563
297.4	33.63	0.6311	A	0.9563
294.6	33.95	0.2186	A	0.9563
274.8	36.39	0.0674	A	0.9563
268.8	37.2	0.0104	A	0.9563
258.8	38.64	0.2116	A	0.9563
257.1	38.89	0.1448	A	0.9563
230.3	43.41	0.0347	A	0.9563
208.8	47.88	0.0149	A	0.9563
184	54.35	0.1141	A	0.9563
177.2	56.45	0.2578	A	0.9563
167.9	59.58	0.0458	A	0.9563
147.6	67.75	0.2011	A	0.9563
146.4	68.29	1.028	A	0.9563
135.1	74.02	1.209	A	0.9563
124.5	80.29	0.1091	A	0.9563
121.9	82.03	0.0642	A	0.9563
109	91.71	0.1785	A	0.9563
104.5	95.7	1.208	A	0.9563
86.7	115.3	0.2519	A	0.9563
78.12	128	0.2591	A	0.9563
69.49	143.9	0.0022	A	0.9563
65.69	152.2	0.0862	A	0.9563
49.05	203.9	0.1616	A	0.9563
47.17	212	0.1122	A	0.9563
30.47	328.2	0.0782	A	0.9563
23.99	416.9	0.0609	A	0.9563
9.908	1009	0.0062	A	0.9563
8.853	1130	0.0045	A	0.9563
5.046	1982	0.0017	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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