NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3094	3.232	78	A₁	0.9597
3075	3.252	1.17	B₂	0.9597
3053	3.276	50.1	A₁	0.9597
3052	3.276	248	A₁	0.9597
3052	3.276	320	B₂	0.9597
3052	3.277	81.9	B₂	0.9597
3051	3.277	1.41	A₁	0.9597
3039	3.291	7.13	A₁	0.9597
3039	3.291	68.9	B₂	0.9597
3037	3.292	90.7	A₁	0.9597
3036	3.294	34.4	B₂	0.9597
3035	3.295	18.1	B₂	0.9597
3034	3.296	16.5	A₁	0.9597
3034	3.296	6.15	B₂	0.9597
3033	3.298	38	A₁	0.9597
3031	3.299	0.274	B₂	0.9597
3031	3.3	8.81	A₁	0.9597
3031	3.3	0.107	B₂	0.9597
3030	3.301	4.58	A₁	0.9597
3029	3.301	1.81	B₂	0.9597
1621	6.169	0.0699	A₁	0.9691
1609	6.216	10.3	A₁	0.9691
1608	6.219	5.12	B₂	0.9691
1603	6.238	1.68	B₂	0.9691
1599	6.254	16.4	B₂	0.9691
1595	6.27	25.4	B₂	0.9691
1594	6.274	35	A₁	0.9691
1590	6.289	213	A₁	0.9691
1582	6.323	1.8	A₁	0.9691
1576	6.345	26.3	B₂	0.9691
1571	6.366	0.0939	B₂	0.9691
1562	6.403	2.96	A₁	0.9691
1557	6.425	0.091	B₂	0.9691
1545	6.471	26.3	B₂	0.9691
1542	6.486	0.0869	A₁	0.9691
1531	6.53	0.0728	A₁	0.9691
1521	6.576	0.0998	B₂	0.9691
1515	6.599	77.6	A₁	0.9691
1498	6.674	12	A₁	0.9691
1497	6.681	8.64	B₂	0.9691
1487	6.724	6.22	B₂	0.9691
1484	6.738	0.818	A₁	0.9691
1481	6.752	18.2	A₁	0.9691
1480	6.757	10.4	B₂	0.9691
1468	6.812	0.0042	B₂	0.9691
1458	6.858	1.79	A₁	0.9691
1455	6.874	25.8	B₂	0.9691
1453	6.883	0.238	A₁	0.9691
1444	6.925	3.77	B₂	0.9691
1436	6.963	26.6	B₂	0.9691
1435	6.968	14.3	A₁	0.9691
1428	7.003	4.88	B₂	0.9691
1426	7.01	11.4	A₁	0.9691
1418	7.051	17.2	A₁	0.9691
1414	7.072	0.748	B₂	0.9691
1408	7.1	4.82	A₁	0.9691
1407	7.105	0.0508	B₂	0.9691
1407	7.108	20.2	A₁	0.9691
1400	7.144	0.479	B₂	0.9691
1390	7.195	4.73	B₂	0.9691
1389	7.2	3.04	A₁	0.9691
1384	7.224	33.4	A₁	0.9691
1383	7.233	10.9	B₂	0.9691
1378	7.258	53.7	A₁	0.9691
1375	7.271	14.5	A₁	0.9691
1371	7.292	0.0071	B₂	0.9691
1371	7.296	13.3	B₂	0.9691
1369	7.304	1.59	A₁	0.9691
1361	7.346	1.44	A₁	0.9691
1354	7.385	24.8	B₂	0.9691
1346	7.428	21.1	A₁	0.9691
1341	7.459	24.4	B₂	0.9691
1341	7.459	0.308	A₁	0.9691
1335	7.492	42.1	B₂	0.9691
1334	7.496	4.59	A₁	0.9691
1320	7.576	2.76	B₂	0.9691
1313	7.618	45.6	A₁	0.9691
1310	7.632	79.6	A₁	0.9691
1302	7.679	111	B₂	0.9691
1290	7.754	343	A₁	0.9691
1285	7.782	101	A₁	0.9691
1284	7.79	0.466	B₂	0.9691
1273	7.854	22	B₂	0.9691
1268	7.889	7.99	B₂	0.9691
1268	7.889	266	A₁	0.9691
1263	7.92	43.1	A₁	0.9691
1252	7.989	3.4	A₁	0.9691
1246	8.023	7.02	B₂	0.9691
1230	8.132	13.9	A₁	0.9691
1214	8.24	2.12	A₁	0.9691
1210	8.262	1.26	B₂	0.9691
1200	8.334	21.9	B₂	0.9691
1196	8.364	2.04	A₁	0.9691
1195	8.366	47.9	B₂	0.9691
1186	8.432	30.6	A₁	0.9691
1179	8.485	45.3	B₂	0.9691
1172	8.535	0.0334	A₁	0.9691
1161	8.611	2.4	A₁	0.9691
1156	8.65	25.2	B₂	0.9691
1149	8.702	0.0567	A₁	0.9691
1148	8.713	16.8	B₂	0.9691
1142	8.757	2.64	B₂	0.9691
1139	8.778	2.9	A₁	0.9691
1132	8.835	0.174	A₁	0.9691
1130	8.85	29	B₂	0.9691
1115	8.966	3.64	A₁	0.9691
1091	9.163	0.137	A₁	0.9691
1090	9.178	0.124	B₂	0.9691
1073	9.318	3.39	A₁	0.9794
1071	9.333	0.752	B₂	0.9794
1033	9.679	0.196	B₂	0.9794
1024	9.765	0.342	A₁	0.9794
1017	9.831	0.365	A₁	0.9794
1009	9.911	1.86	B₂	0.9794
985.2	10.15	4.27	B₂	0.9794
979	10.21	2.02	B₂	0.9794
937.2	10.67	0	A₁	0.9794
933.6	10.71	0	A₂	0.9794
929.9	10.75	0.007	B₁	0.9794
928.9	10.77	0	A₂	0.9794
927	10.79	0.0294	B₁	0.9794
926.4	10.79	0	A₂	0.9794
913.3	10.95	1.81	B₂	0.9794
909.5	11	1.36	B₁	0.9794
890.5	11.23	0	A₂	0.9794
887.7	11.27	0.467	A₁	0.9794
873.3	11.45	1.6	B₂	0.9794
863.8	11.58	98.5	B₁	0.9794
853.9	11.71	0	A₂	0.9794
848.4	11.79	0.788	B₂	0.9794
847	11.81	0.0196	A₁	0.9794
844.1	11.85	96.5	B₁	0.9794
842.9	11.86	0	A₂	0.9794
834.7	11.98	0.24	B₂	0.9794
825	12.12	16.4	B₁	0.9794
820.5	12.19	0	A₂	0.9794
818.7	12.21	3.41	A₁	0.9794
805.7	12.41	14.1	B₁	0.9794
803.1	12.45	0.784	A₁	0.9794
796	12.56	0	A₂	0.9794
791	12.64	8.54	B₁	0.9794
785.1	12.74	2.35	B₂	0.9794
781.1	12.8	0.0299	A₁	0.9794
777.3	12.86	0	A₂	0.9794
774.2	12.92	2.97	B₁	0.9794
767	13.04	0.294	B₂	0.9794
766.9	13.04	0	A₂	0.9794
761.4	13.13	5.15	B₁	0.9794
753	13.28	0	A₂	0.9794
750.1	13.33	0.0546	B₂	0.9794
746.2	13.4	1.65	B₁	0.9794
741.9	13.48	0	A₂	0.9794
737.2	13.56	0	A₂	0.9794
734	13.62	1.67	A₁	0.9794
733	13.64	0.181	B₁	0.9794
720.7	13.88	0.0325	A₁	0.9794
719.7	13.9	2.85	B₁	0.9794
715.4	13.98	0	A₂	0.9794
704.5	14.19	0.415	B₂	0.9794
701.6	14.25	0.47	B₁	0.9794
699.1	14.3	0	A₂	0.9794
674.5	14.83	1.17	B₁	0.9794
674.3	14.83	0.0183	B₂	0.9794
671	14.9	1.16	A₁	0.9794
660.9	15.13	0.196	B₂	0.9794
654.7	15.27	0	A₂	0.9794
650.3	15.38	1.69	B₂	0.9794
637.6	15.68	0.0012	A₁	0.9794
633	15.8	0.262	B₁	0.9794
632.7	15.81	5.27	A₁	0.9794
625.9	15.98	0	A₂	0.9794
617.6	16.19	0.494	A₁	0.9794
612.2	16.34	0	A₂	0.9794
608.3	16.44	9.1	B₂	0.9794
597.5	16.74	0.146	B₁	0.9794
597.4	16.74	0	A₂	0.9794
595.9	16.78	0	A₂	0.9794
594.7	16.82	9.91	B₁	0.9794
593.4	16.85	0.0413	A₁	0.9794
590.3	16.94	0.597	B₂	0.9794
586.2	17.06	0	A₂	0.9794
574	17.42	1.98	B₁	0.9794
571	17.51	0.213	B₂	0.9794
570	17.54	0.479	B₁	0.9794
562.7	17.77	0	A₂	0.9794
562.6	17.77	1.55	A₁	0.9794
558.7	17.9	1.97	B₁	0.9794
552.7	18.09	0.0051	B₁	0.9794
548.8	18.22	0	A₂	0.9794
544.4	18.37	0.971	B₂	0.9794
543.3	18.41	1.26	B₁	0.9794
534.7	18.7	1.98	A₁	0.9794
533.8	18.73	0	A₂	0.9794
525.3	19.04	0.21	B₂	0.9794
504.4	19.83	0.224	B₂	0.9794
503.7	19.85	11.1	A₁	0.9794
503.5	19.86	0.0098	B₁	0.9794
485.3	20.61	1.16	A₁	0.9794
484	20.66	1.25	B₂	0.9794
476.1	21.01	1.78	B₂	0.9794
470.7	21.25	0.625	B₂	0.9794
468.7	21.34	0	A₂	0.9794
450.5	22.2	0	A₂	0.9794
450.2	22.21	0.0663	A₁	0.9794
425.8	23.49	0	B₁	0.9794
416.6	24	1.42	A₁	0.9794
409.3	24.43	0.291	B₂	0.9794
408.7	24.47	0	A₂	0.9794
400.8	24.95	1.51	B₁	0.9794
396.8	25.2	0	A₂	0.9794
387.6	25.8	0	A₂	0.9794
384.4	26.01	0.929	B₁	0.9794
383	26.11	0.0007	B₂	0.9794
368	27.18	0	A₂	0.9794
351.6	28.44	0.0919	B₁	0.9794
349.3	28.63	2.39	B₂	0.9794
343.4	29.12	0	A₂	0.9794
323.2	30.95	0.0935	A₁	0.9794
318.1	31.44	0	A₂	0.9794
314.1	31.83	0	B₁	0.9794
312.2	32.03	2.61	A₁	0.9794
305.8	32.7	0	A₂	0.9794
299.2	33.42	0.178	B₁	0.9794
295.4	33.86	0.0012	A₁	0.9794
278.7	35.88	0	A₂	0.9794
256.2	39.03	0.0097	B₁	0.9794
248.8	40.19	0.0678	B₁	0.9794
246.1	40.64	4.37	A₁	0.9794
233.8	42.78	0.0249	A₁	0.9794
228.5	43.77	0	A₂	0.9794
225.6	44.33	2.11	B₁	0.9794
222.2	45.01	1.65	B₂	0.9794
218.7	45.73	17.9	B₂	0.9794
210.5	47.51	0.533	B₁	0.9794
177.2	56.42	0	A₂	0.9794
174.8	57.2	0.914	B₁	0.9794
161.8	61.8	0	A₂	0.9794
124.7	80.22	0.027	B₁	0.9794
123.6	80.91	0	A₂	0.9794
107.1	93.38	0	A₂	0.9794
102.8	97.27	0.0008	B₁	0.9794
65.23	153.3	0.0416	B₁	0.9794
64.69	154.6	0	A₂	0.9794
50.39	198.4	0.355	B₁	0.9794
32.65	306.2	0.0654	B₁	0.9794
26.59	376.1	0	A₂	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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