NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.171	1.342	A₁	0.9595
3151	3.174	16	A₁	0.9595
3131	3.194	24.63	A₁	0.9595
3131	3.194	182.9	B₂	0.9595
3127	3.197	165.7	B₂	0.9595
3127	3.198	41.72	A₁	0.9595
3124	3.201	112.6	B₂	0.9595
3124	3.201	0.7944	A₁	0.9595
3113	3.212	1.428	B₂	0.9595
3111	3.215	0.2912	A₁	0.9595
3110	3.215	0.0849	B₂	0.9595
3108	3.217	1.214	B₂	0.9595
3108	3.217	11.69	A₁	0.9595
3106	3.22	7.112	A₁	0.9595
3104	3.222	38.88	B₂	0.9595
3103	3.222	0.0002	A₁	0.9595
3099	3.227	20.62	B₂	0.9595
3097	3.229	7.057	A₁	0.9595
3087	3.239	55.98	B₂	0.9595
3087	3.239	17.62	A₁	0.9595
3082	3.244	33.44	B₂	0.9595
3082	3.244	20.84	A₁	0.9595
3080	3.246	34.43	B₂	0.9595
3080	3.246	0.8345	A₁	0.9595
3074	3.253	0.3611	A₁	0.9595
3074	3.253	0.0017	B₂	0.9595
1584	6.312	17.98	B₂	0.9523
1584	6.312	24.21	A₁	0.9523
1579	6.333	336.1	B₂	0.9523
1576	6.344	19.3	A₁	0.9523
1563	6.397	6.816	A₁	0.9523
1562	6.401	60.42	B₂	0.9523
1560	6.412	23.17	A₁	0.9523
1557	6.423	1005	B₂	0.9523
1550	6.45	9.303	A₁	0.9523
1548	6.459	3037	B₂	0.9523
1544	6.475	4.502	B₂	0.9523
1539	6.499	0.0305	A₁	0.9523
1532	6.526	576.8	B₂	0.9523
1522	6.569	21.09	A₁	0.9523
1520	6.578	0.8761	A₁	0.9523
1520	6.581	43.62	B₂	0.9523
1493	6.699	1845	B₂	0.9523
1491	6.706	1.919	A₁	0.9523
1485	6.736	12.16	A₁	0.9523
1479	6.763	54.38	B₂	0.9523
1475	6.782	218	B₂	0.9523
1470	6.802	549.4	B₂	0.9523
1469	6.805	3.461	A₁	0.9523
1460	6.85	1057	B₂	0.9523
1459	6.854	6.31	A₁	0.9523
1454	6.876	0.4894	A₁	0.9523
1444	6.923	0.3208	B₂	0.9523
1440	6.947	21.97	A₁	0.9523
1430	6.994	30.96	B₂	0.9523
1414	7.073	31.79	B₂	0.9523
1413	7.079	10.4	A₁	0.9523
1393	7.176	2.815	A₁	0.9523
1387	7.207	1.293	B₂	0.9523
1381	7.24	11.53	A₁	0.9523
1365	7.325	5.804	B₂	0.9523
1361	7.345	78.05	A₁	0.9523
1350	7.405	12.17	B₂	0.9523
1346	7.43	6.664	A₁	0.9523
1343	7.447	1.736	B₂	0.9523
1338	7.476	3.594	B₂	0.9523
1329	7.522	99.21	A₁	0.9523
1321	7.57	226	B₂	0.9523
1320	7.575	16.98	A₁	0.9523
1317	7.591	78.34	B₂	0.9523
1316	7.596	5.644	A₁	0.9523
1310	7.631	277.8	B₂	0.9523
1308	7.647	4.059	A₁	0.9523
1298	7.704	10.9	B₂	0.9523
1297	7.71	12.33	A₁	0.9523
1289	7.76	30.95	B₂	0.9523
1287	7.769	1.583	A₁	0.9523
1280	7.815	243.5	B₂	0.9523
1278	7.827	1.842	A₁	0.9523
1267	7.891	61.06	A₁	0.9523
1267	7.894	13.29	B₂	0.9523
1255	7.968	20.19	A₁	0.9523
1246	8.028	425.6	B₂	0.9523
1245	8.03	1.154	A₁	0.9523
1242	8.049	320.7	B₂	0.9523
1236	8.093	5.394	A₁	0.9523
1231	8.124	1436	B₂	0.9523
1218	8.208	1.911	A₁	0.9523
1217	8.215	151.2	B₂	0.9523
1209	8.27	4215	B₂	0.9523
1206	8.295	0.0655	A₁	0.9523
1203	8.315	2414	B₂	0.9523
1186	8.431	0.7382	A₁	0.9523
1184	8.442	740.1	B₂	0.9523
1167	8.571	0.0853	A₁	0.9523
1164	8.588	415.7	B₂	0.9523
1147	8.717	9.644	A₁	0.9523
1144	8.74	2.156	B₂	0.9523
1120	8.928	0.9024	A₁	0.9523
1113	8.987	25.93	B₂	0.9523
1103	9.065	0.3314	A₁	0.9523
1103	9.069	0.5578	A₁	0.9523
1102	9.077	735.3	B₂	0.9523
1099	9.103	290.8	B₂	0.9523
1067	9.369	1.492	A₁	0.9523
1066	9.377	5.815	B₂	0.9523
1060	9.432	0.1142	A₁	0.9523
1058	9.451	86.74	B₂	0.9563
1046	9.558	0.0568	A₁	0.9563
1042	9.601	195.1	B₂	0.9563
1019	9.812	120.1	B₂	0.9563
1010	9.904	0.0607	A₁	0.9563
997.2	10.03	0.1216	B₁	0.9563
997.2	10.03	0	A₂	0.9563
993.8	10.06	0.0454	B₂	0.9563
992.4	10.08	9.885	A₁	0.9563
989.7	10.1	1.064	A₁	0.9563
986.1	10.14	0.1808	B₁	0.9563
985.8	10.14	0	A₂	0.9563
979.7	10.21	0.0029	B₁	0.9563
979.1	10.21	0	A₂	0.9563
958.1	10.44	0.3208	B₁	0.9563
956.2	10.46	0	A₂	0.9563
944.1	10.59	0.7846	B₁	0.9563
942.5	10.61	0	A₂	0.9563
930	10.75	340.6	B₂	0.9563
905.9	11.04	0.2915	B₁	0.9563
903.6	11.07	0	A₂	0.9563
895.9	11.16	0.0656	B₁	0.9563
893.3	11.19	0	A₂	0.9563
863.7	11.58	1.396	B₁	0.9563
861.7	11.6	0	A₂	0.9563
861.5	11.61	0.1948	A₁	0.9563
860	11.63	0.3899	B₁	0.9563
857.6	11.66	88.93	B₂	0.9563
850.8	11.75	36.32	B₁	0.9563
848.2	11.79	26.56	B₂	0.9563
823.3	12.15	0	A₂	0.9563
821.4	12.17	0.4283	B₁	0.9563
819.9	12.2	2.803	A₁	0.9563
817.4	12.23	13.06	B₁	0.9563
815.2	12.27	0	A₂	0.9563
812.9	12.3	2.864	A₁	0.9563
792.2	12.62	0	A₂	0.9563
790.1	12.66	105.5	B₁	0.9563
778.8	12.84	0	A₂	0.9563
774.6	12.91	46.5	B₁	0.9563
772.4	12.95	28.05	B₂	0.9563
755.3	13.24	0	A₂	0.9563
755.1	13.24	158	B₁	0.9563
753.4	13.27	2.206	A₁	0.9563
745.2	13.42	7.008	B₂	0.9563
737.6	13.56	21.81	B₁	0.9563
736.9	13.57	0	A₂	0.9563
734.2	13.62	0	A₂	0.9563
728	13.74	3.968	B₁	0.9563
714.2	14	10.78	A₁	0.9563
708.4	14.12	230.8	B₂	0.9563
706.7	14.15	0.7516	B₁	0.9563
703	14.23	0	A₂	0.9563
691.6	14.46	3.905	B₁	0.9563
687.2	14.55	0	A₂	0.9563
684.9	14.6	0.0748	A₁	0.9563
682.5	14.65	2.007	B₂	0.9563
662	15.11	0.0104	A₁	0.9563
646.3	15.47	1.659	A₁	0.9563
632.9	15.8	0	A₂	0.9563
632.7	15.81	90.79	B₂	0.9563
626.4	15.96	15.56	B₂	0.9563
621.9	16.08	2.709	A₁	0.9563
620.8	16.11	5.124	B₁	0.9563
618.6	16.17	8.894	B₂	0.9563
613	16.31	1.696	A₁	0.9563
610.9	16.37	4.191	B₁	0.9563
599.4	16.68	0	A₂	0.9563
590.5	16.93	30.24	B₂	0.9563
582.5	17.17	0	A₂	0.9563
578	17.3	1.806	B₁	0.9563
555.9	17.99	43.61	B₂	0.9563
548.2	18.24	0.2726	B₁	0.9563
545.2	18.34	0	A₂	0.9563
522.8	19.13	0.1466	A₁	0.9563
516.7	19.35	0	A₂	0.9563
515.3	19.41	1.445	B₁	0.9563
509.9	19.61	1.153	A₁	0.9563
496.9	20.12	1.438	A₁	0.9563
491.7	20.34	19.66	B₂	0.9563
480.7	20.8	0.3301	B₁	0.9563
471.4	21.21	0	A₂	0.9563
466.5	21.44	5.462	B₂	0.9563
465.6	21.48	0.3093	B₁	0.9563
458.7	21.8	0.3274	A₁	0.9563
458.3	21.82	0	A₂	0.9563
444.3	22.51	31.39	B₂	0.9563
437.1	22.88	0	A₂	0.9563
434.8	23	3.167	B₁	0.9563
417.1	23.98	48.74	B₂	0.9563
412.7	24.23	0.0256	A₁	0.9563
404	24.75	0.8967	B₁	0.9563
402.6	24.84	0.6298	A₁	0.9563
397.1	25.18	0	A₂	0.9563
356.5	28.05	31.91	B₂	0.9563
335.4	29.81	21.01	B₂	0.9563
323.9	30.87	0.5727	A₁	0.9563
323.7	30.89	0.2596	B₁	0.9563
308.9	32.38	0	A₂	0.9563
305.7	32.71	0.0497	A₁	0.9563
304.8	32.81	0.005	B₁	0.9563
297.8	33.58	0.1655	B₁	0.9563
297.2	33.65	89.51	B₂	0.9563
295.4	33.86	0	A₂	0.9563
279.3	35.81	0	A₂	0.9563
260.7	38.35	58.29	B₂	0.9563
226.9	44.08	0.1674	B₁	0.9563
225.1	44.42	1.833	A₁	0.9563
200.6	49.86	0	A₂	0.9563
182.7	54.72	1.074	B₁	0.9563
146.4	68.3	0.0001	A₁	0.9563
138.5	72.2	30.24	B₂	0.9563
133.7	74.81	0	A₂	0.9563
132.2	75.62	0.3829	B₁	0.9563
122.5	81.64	0	A₂	0.9563
113.6	88.02	4.573	B₁	0.9563
106.1	94.26	0	A₂	0.9563
99.48	100.5	1.638	B₁	0.9563
74.94	133.4	0.6259	B₁	0.9563
69.12	144.7	0	A₂	0.9563
62.56	159.8	0.2832	B₁	0.9563
50.07	199.7	0.0191	A₁	0.9563
28.08	356.2	0	A₂	0.9563
21.62	462.6	0.1715	B₁	0.9563
16.38	610.7	0	A₂	0.9563
5.809	1721	0	A₂	0.9563
5.579	1792	0.0292	B₁	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