NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3138	3.187	0.0772	A₁	0.9595
3136	3.189	32.05	B₂	0.9595
3114	3.211	60.54	B₁	0.9595
3114	3.211	0.0936	A₁	0.9595
3112	3.213	0	A₂	0.9595
3112	3.213	96.85	B₂	0.9595
3102	3.224	46.17	B₁	0.9595
3101	3.225	0	A₂	0.9595
3098	3.228	0.8463	A₁	0.9595
3096	3.23	8.095	B₂	0.9595
3094	3.232	0.3947	B₁	0.9595
3093	3.233	0.0023	A₁	0.9595
3091	3.235	0	A₂	0.9595
3090	3.236	10.1	B₂	0.9595
3074	3.253	0.646	A₁	0.9595
3074	3.253	97.06	B₁	0.9595
3063	3.264	0	A₂	0.9595
3063	3.264	1.137	B₁	0.9595
3063	3.265	69.04	B₂	0.9595
3063	3.265	0.3958	A₁	0.9595
3059	3.27	0	A₂	0.9595
3059	3.27	1.103	B₂	0.9595
1591	6.286	0	A₂	0.9523
1588	6.296	0.2982	B₂	0.9523
1586	6.304	0	A₂	0.9523
1578	6.337	0.5296	B₁	0.9523
1576	6.345	0.2168	A₁	0.9523
1575	6.349	32.71	B₂	0.9523
1573	6.358	0	A₂	0.9523
1566	6.386	0.0118	B₂	0.9523
1563	6.399	0	A₂	0.9523
1560	6.409	0.0136	A₁	0.9523
1560	6.412	8.584	B₁	0.9523
1542	6.483	0.0175	A₁	0.9523
1535	6.515	26.54	B₁	0.9523
1504	6.648	0.3464	A₁	0.9523
1485	6.734	0	A₂	0.9523
1484	6.737	1.142	B₁	0.9523
1484	6.739	0.0227	B₂	0.9523
1469	6.806	1.641	B₂	0.9523
1467	6.819	22.23	B₁	0.9523
1460	6.847	0.4613	A₁	0.9523
1458	6.859	0	A₂	0.9523
1436	6.964	0.2401	A₁	0.9523
1432	6.985	162.1	B₁	0.9523
1427	7.007	12.11	B₂	0.9523
1402	7.133	0.823	B₁	0.9523
1392	7.186	0	A₂	0.9523
1388	7.205	0.0135	A₁	0.9523
1362	7.345	23.84	B₂	0.9523
1338	7.476	0	A₂	0.9523
1333	7.501	3.57	B₂	0.9523
1325	7.549	0.0046	B₁	0.9523
1319	7.581	0	A₂	0.9523
1317	7.592	0.5318	B₁	0.9523
1316	7.597	0.0006	A₁	0.9523
1310	7.636	0.0179	A₁	0.9523
1300	7.695	0	A₂	0.9523
1292	7.738	1.22	B₁	0.9523
1292	7.739	0.1029	B₂	0.9523
1291	7.743	0.0446	A₁	0.9523
1283	7.793	1.027	B₂	0.9523
1278	7.825	6.014	B₁	0.9523
1274	7.851	0	A₂	0.9523
1263	7.917	0.0858	A₁	0.9523
1255	7.969	0	A₂	0.9523
1249	8.007	13.28	B₂	0.9523
1249	8.008	0.8705	B₁	0.9523
1231	8.126	0.0003	A₁	0.9523
1228	8.145	11.11	B₁	0.9523
1206	8.29	0.0178	A₁	0.9523
1201	8.329	0	A₂	0.9523
1200	8.332	1.102	B₂	0.9523
1200	8.334	0.4269	B₁	0.9523
1182	8.463	0.0126	A₁	0.9523
1180	8.471	6.305	B₁	0.9523
1147	8.721	0.4062	B₂	0.9523
1146	8.723	0	A₂	0.9523
1120	8.932	8.073	B₂	0.9523
1109	9.013	0	A₂	0.9523
1107	9.031	0.0646	A₁	0.9523
1098	9.11	3.147	B₁	0.9523
1092	9.155	0.0481	B₁	0.9523
1086	9.211	0.0067	A₁	0.9523
1083	9.231	0.1185	B₂	0.9523
1066	9.377	0	A₂	0.9523
1062	9.421	3.582	B₁	0.9563
1054	9.488	0.0667	A₁	0.9563
1026	9.745	4.37	B₁	0.9563
1012	9.878	0.4281	B₂	0.9563
997.1	10.03	0.024	A₁	0.9563
997.1	10.03	0	A₂	0.9563
995.5	10.05	2.133	B₂	0.9563
982.5	10.18	0.0139	B₂	0.9563
982.4	10.18	0	A₂	0.9563
968.1	10.33	0.1073	B₂	0.9563
967.9	10.33	1.895	A₁	0.9563
967.1	10.34	0	A₂	0.9563
966.9	10.34	0.0027	B₁	0.9563
936.7	10.68	0.7525	A₁	0.9563
936.6	10.68	0.0032	B₁	0.9563
931.9	10.73	0	A₂	0.9563
891.5	11.22	0.0745	B₂	0.9563
888.7	11.25	1.801	A₁	0.9563
886.4	11.28	0	A₂	0.9563
885	11.3	0.675	B₁	0.9563
869.2	11.5	0.6666	B₂	0.9563
859.2	11.64	0	A₂	0.9563
857.5	11.66	0.0039	B₂	0.9563
856.9	11.67	21.45	A₁	0.9563
825.8	12.11	6.436	B₁	0.9563
822.2	12.16	0	A₂	0.9563
820.1	12.19	0.2479	B₂	0.9563
818.4	12.22	0	B₂	0.9563
795.2	12.57	0.0305	B₁	0.9563
793.9	12.6	64.63	A₁	0.9563
788.3	12.69	0.7875	A₁	0.9563
777.9	12.85	0.4337	B₁	0.9563
772.5	12.94	0.2358	A₁	0.9563
771.2	12.97	0	A₂	0.9563
757.5	13.2	0	A₂	0.9563
755.4	13.24	1.357	B₂	0.9563
753.4	13.27	219.7	A₁	0.9563
753.3	13.28	2.416	B₁	0.9563
740	13.51	0.0011	B₂	0.9563
739.8	13.52	0	A₂	0.9563
705.8	14.17	0.5647	B₂	0.9563
701.2	14.26	0.0106	B₁	0.9563
696.6	14.36	0.324	B₂	0.9563
695.9	14.37	11.66	A₁	0.9563
690.7	14.48	0	A₂	0.9563
678	14.75	0.0631	A₁	0.9563
667	14.99	0	A₂	0.9563
645.6	15.49	17.55	B₁	0.9563
631	15.85	0.081	A₁	0.9563
630.8	15.85	0	A₂	0.9563
623.2	16.05	0.0357	B₂	0.9563
616.1	16.23	0	A₂	0.9563
612.9	16.32	0.1249	B₁	0.9563
608.9	16.42	0.1593	B₂	0.9563
596.7	16.76	0.0849	B₂	0.9563
585.8	17.07	4.036	A₁	0.9563
572.6	17.46	0	A₂	0.9563
553.2	18.08	0	A₂	0.9563
550.3	18.17	0.1252	B₂	0.9563
540.7	18.49	0	A₂	0.9563
533.6	18.74	34.19	B₁	0.9563
507.8	19.69	0.3262	B₁	0.9563
505.3	19.79	0.6927	A₁	0.9563
494.3	20.23	0.0001	B₂	0.9563
481	20.79	0.1957	B₂	0.9563
468.6	21.34	0	A₂	0.9563
461.5	21.67	0.1187	A₁	0.9563
448.1	22.32	0.8712	B₁	0.9563
428.1	23.36	0.5231	A₁	0.9563
424.5	23.56	0.9058	A₁	0.9563
424.1	23.58	0.3738	B₁	0.9563
415	24.1	0.1056	B₂	0.9563
401.5	24.91	0.5762	A₁	0.9563
396.6	25.21	0	A₂	0.9563
389.5	25.68	0.1749	B₁	0.9563
374.1	26.73	0.9854	B₁	0.9563
351.3	28.47	0.0025	A₁	0.9563
336.2	29.74	0.0016	B₂	0.9563
335.5	29.81	0.5143	B₁	0.9563
310.9	32.17	0	A₂	0.9563
289	34.6	0	A₂	0.9563
279.1	35.84	0.5479	A₁	0.9563
262.7	38.07	0.065	B₁	0.9563
259.4	38.55	0.445	B₂	0.9563
205.7	48.62	1.483	A₁	0.9563
189.3	52.83	0	A₂	0.9563
188.9	52.92	0.0705	B₂	0.9563
165.1	60.56	0	A₂	0.9563
163.5	61.17	0.0053	A₁	0.9563
126.3	79.2	0.0019	B₁	0.9563
121.4	82.4	0.0513	B₂	0.9563
108.5	92.2	3.066	A₁	0.9563
106.8	93.61	0.0885	B₁	0.9563
72.47	138	0	A₂	0.9563
71.89	139.1	0.0328	B₂	0.9563
66.79	149.7	0.0063	B₂	0.9563
58.95	169.6	0.3514	A₁	0.9563
17.79	562	0.0001	B₁	0.9563
14.53	688.4	0	A₂	0.9563
8.975	1114	0.0107	A₁	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