NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3073	3.254	41.5	A₁	0.9597
3073	3.255	36.7	B₂	0.9597
3069	3.259	6.09	A₁	0.9597
3068	3.259	74.1	B₂	0.9597
3068	3.26	122	A₁	0.9597
3067	3.26	90.1	B₂	0.9597
3067	3.261	10.4	A₁	0.9597
3053	3.276	0.0987	A₁	0.9597
3053	3.276	38.2	B₂	0.9597
3052	3.277	6.22	B₂	0.9597
3051	3.277	4.96	A₁	0.9597
3051	3.278	24.7	B₂	0.9597
3050	3.279	6.03	A₁	0.9597
3049	3.279	4.76	B₂	0.9597
3048	3.281	17.9	A₁	0.9597
3048	3.281	0.771	B₂	0.9597
3047	3.282	3.03	A₁	0.9597
3047	3.282	2.76	B₂	0.9597
1910	5.235	0.57	A₁	0.9097
1628	6.144	4.53	A₁	0.9691
1623	6.161	24.6	B₂	0.9691
1616	6.188	5.53	A₁	0.9691
1616	6.188	0.0512	B₂	0.9691
1607	6.223	36.6	A₁	0.9691
1606	6.225	2.94	B₂	0.9691
1602	6.242	24.8	B₂	0.9691
1593	6.276	5.45	B₂	0.9691
1591	6.285	8.08	A₁	0.9691
1588	6.298	0.0078	A₁	0.9691
1585	6.309	0.0121	B₂	0.9691
1569	6.375	0.66	A₁	0.9691
1569	6.375	5.41	B₂	0.9691
1562	6.404	1.58	B₂	0.9691
1549	6.456	0.373	A₁	0.9691
1528	6.544	12.5	B₂	0.9691
1522	6.572	4.24	A₁	0.9691
1511	6.619	1.45	A₁	0.9691
1496	6.686	0.616	A₁	0.9691
1494	6.694	4.88	B₂	0.9691
1489	6.716	2.59	B₂	0.9691
1486	6.73	4.02	A₁	0.9691
1483	6.742	0.482	B₂	0.9691
1477	6.771	1.95	A₁	0.9691
1475	6.782	0.0237	B₂	0.9691
1468	6.811	0.0429	B₂	0.9691
1459	6.852	0.405	A₁	0.9691
1453	6.882	11.4	A₁	0.9691
1445	6.92	4.29	A₁	0.9691
1445	6.921	0.817	B₂	0.9691
1442	6.936	0.0023	B₂	0.9691
1435	6.967	0.0243	B₂	0.9691
1428	7.005	0.138	A₁	0.9691
1425	7.018	0.0725	B₂	0.9691
1410	7.094	1.38	A₁	0.9691
1406	7.111	0.0278	A₁	0.9691
1406	7.114	0.0017	B₂	0.9691
1403	7.125	0.515	B₂	0.9691
1400	7.144	6.67	A₁	0.9691
1395	7.17	8.17	A₁	0.9691
1395	7.171	2.1	B₂	0.9691
1391	7.19	0.564	A₁	0.9691
1390	7.193	2.69	B₂	0.9691
1389	7.202	0.0023	A₁	0.9691
1380	7.244	0.0123	B₂	0.9691
1373	7.284	0.192	A₁	0.9691
1371	7.293	6.97	A₁	0.9691
1369	7.305	4.14	B₂	0.9691
1365	7.327	4.56	A₁	0.9691
1365	7.328	1.12	B₂	0.9691
1361	7.35	1.75	B₂	0.9691
1350	7.41	12.5	A₁	0.9691
1349	7.416	3.05	B₂	0.9691
1341	7.456	0.947	A₁	0.9691
1332	7.51	0.0426	A₁	0.9691
1319	7.581	0.502	B₂	0.9691
1316	7.598	1.77	A₁	0.9691
1310	7.635	0.0005	A₁	0.9691
1309	7.638	3.43	B₂	0.9691
1297	7.711	3.54	B₂	0.9691
1286	7.773	0.0578	A₁	0.9691
1277	7.833	0.926	B₂	0.9691
1275	7.843	0.211	A₁	0.9691
1274	7.852	19.2	B₂	0.9691
1268	7.886	2.33	A₁	0.9691
1261	7.93	0.227	B₂	0.9691
1257	7.955	2.4	A₁	0.9691
1236	8.091	1.1	A₁	0.9691
1231	8.123	11.9	A₁	0.9691
1214	8.236	1.23	B₂	0.9691
1210	8.266	0.228	B₂	0.9691
1202	8.317	11.5	A₁	0.9691
1197	8.356	0.363	A₁	0.9691
1188	8.415	5.61	B₂	0.9691
1184	8.443	0.146	B₂	0.9691
1180	8.476	5.97	A₁	0.9691
1168	8.561	0.058	A₁	0.9691
1167	8.569	0.531	B₂	0.9691
1157	8.646	12.8	B₂	0.9691
1147	8.717	0.454	B₂	0.9691
1145	8.731	0.344	A₁	0.9691
1141	8.765	0.106	A₁	0.9691
1136	8.803	0.771	A₁	0.9691
1130	8.85	1.98	A₁	0.9691
1128	8.867	4.59	B₂	0.9691
1101	9.081	0.929	A₁	0.9691
1080	9.26	5.75	B₂	0.9794
1079	9.271	3.73	A₁	0.9691
1057	9.465	0.047	B₂	0.9794
1046	9.564	1.43	A₁	0.9794
1034	9.673	0.102	B₂	0.9794
1020	9.801	0.152	A₁	0.9794
1011	9.895	0.886	A₁	0.9794
1001	9.993	0.0641	B₂	0.9794
985.4	10.15	0.651	B₂	0.9794
982.6	10.18	0.212	B₂	0.9794
956.9	10.45	0	A₂	0.9794
956.1	10.46	0.0014	B₁	0.9794
955.8	10.46	0	A₂	0.9794
955.3	10.47	0.0094	B₁	0.9794
949.4	10.53	0	A₂	0.9794
907.9	11.01	3.62	B₂	0.9794
894.4	11.18	2	A₁	0.9794
892.4	11.21	180	B₁	0.9794
891.4	11.22	0	A₂	0.9794
891.1	11.22	0.738	A₁	0.9794
884.7	11.3	0.422	B₁	0.9794
876.8	11.41	0	A₂	0.9794
875.3	11.43	22.9	B₁	0.9794
872.1	11.47	0	A₂	0.9794
867.2	11.53	0.546	B₂	0.9794
850.9	11.75	0.273	B₁	0.9794
849.5	11.77	0	A₂	0.9794
847.7	11.8	6.95	B₂	0.9794
845.3	11.83	0.01	A₁	0.9794
831.4	12.03	0.0093	B₂	0.9794
818.1	12.22	0.481	A₁	0.9794
813.2	12.3	1.29	B₁	0.9794
800.5	12.49	0	A₂	0.9794
796.5	12.56	18.7	B₁	0.9794
790.4	12.65	0	A₂	0.9794
785.8	12.73	1.75	B₂	0.9794
784	12.76	9.28	B₁	0.9794
783.7	12.76	0.345	A₁	0.9794
780.9	12.81	9.38	A₁	0.9794
752.5	13.29	0.0284	B₂	0.9794
747.2	13.38	1.59	B₂	0.9794
745.7	13.41	0	A₂	0.9794
743.2	13.46	0	A₂	0.9794
741.5	13.49	0.0049	B₁	0.9794
741.4	13.49	0	A₂	0.9794
734.7	13.61	0.0071	B₁	0.9794
731	13.68	0.0132	A₁	0.9794
718	13.93	3.2	B₁	0.9794
710.9	14.07	0	A₂	0.9794
702.1	14.24	0.585	B₁	0.9794
696.8	14.35	0.0495	A₁	0.9794
696.7	14.35	0.0199	B₂	0.9794
695.3	14.38	0	A₂	0.9794
678.8	14.73	1.45	B₁	0.9794
672.2	14.88	0.105	B₂	0.9794
666.7	15	0	A₂	0.9794
659.8	15.16	0.238	B₂	0.9794
637.1	15.7	0.0036	A₁	0.9794
636.2	15.72	0.653	B₁	0.9794
634.3	15.77	1.21	A₁	0.9794
632.2	15.82	5.15	B₂	0.9794
629.6	15.88	0	A₂	0.9794
627.1	15.95	0.805	A₁	0.9794
619.5	16.14	3.22	B₂	0.9794
616.3	16.23	0.212	B₁	0.9794
612.3	16.33	0	A₂	0.9794
605.2	16.52	0.815	A₁	0.9794
598.9	16.7	4.5	B₁	0.9794
598.7	16.7	0	A₂	0.9794
597.9	16.73	0	A₂	0.9794
596.3	16.77	6.44	B₁	0.9794
590.7	16.93	0.0525	A₁	0.9794
588.4	17	0	A₂	0.9794
583.7	17.13	0.431	B₂	0.9794
574.9	17.39	0.405	B₂	0.9794
574.3	17.41	0.0003	B₁	0.9794
570.8	17.52	3.07	B₁	0.9794
567.7	17.61	0.0012	A₁	0.9794
562.3	17.78	0	A₂	0.9794
554.6	18.03	2.02	B₁	0.9794
554.3	18.04	0	A₂	0.9794
552.8	18.09	0.0002	B₁	0.9794
547.4	18.27	1.08	B₂	0.9794
525.2	19.04	0.327	A₁	0.9794
519.2	19.26	0.232	B₂	0.9794
517.6	19.32	0.172	B₁	0.9794
515.1	19.41	0.49	A₁	0.9794
512.5	19.51	4.36	B₂	0.9794
505	19.8	0	A₂	0.9794
495.5	20.18	0.914	A₁	0.9794
493.3	20.27	0	A₂	0.9794
486.1	20.57	0.631	B₂	0.9794
471.8	21.19	1.37	B₂	0.9794
454.3	22.01	6.97	B₂	0.9794
453.7	22.04	0	A₂	0.9794
437.9	22.84	0.525	A₁	0.9794
432.3	23.13	0.016	B₁	0.9794
420.6	23.77	0	A₂	0.9794
420.3	23.79	0.481	A₁	0.9794
417.3	23.96	7.99	B₂	0.9794
412.1	24.27	0.0968	B₁	0.9794
407.2	24.56	0	A₂	0.9794
399.9	25.01	1.81	B₁	0.9794
399.8	25.01	0	A₂	0.9794
387.7	25.79	0	A₂	0.9794
381.9	26.19	23.5	B₂	0.9794
369.4	27.07	0	A₂	0.9794
366.3	27.3	0.424	B₁	0.9794
362.1	27.62	12.5	B₂	0.9794
350.5	28.53	0	A₂	0.9794
346.8	28.83	7.7	B₂	0.9794
331.8	30.14	0.145	A₁	0.9794
329.2	30.38	0.603	B₁	0.9794
316.1	31.64	0.0074	B₁	0.9794
312.6	31.99	0	A₂	0.9794
312	32.05	2.86	A₁	0.9794
294.5	33.96	0.0067	A₁	0.9794
280.7	35.62	0	A₂	0.9794
276.7	36.14	0.372	B₁	0.9794
271.6	36.82	8.04	A₁	0.9794
265.1	37.72	0	A₂	0.9794
255	39.21	0.341	B₁	0.9794
250.5	39.92	0.756	B₁	0.9794
247.8	40.35	0	A₂	0.9794
227.6	43.94	0.0006	A₁	0.9794
223.1	44.82	0.979	B₁	0.9794
222.6	44.93	0.15	B₂	0.9794
213.1	46.92	3.75	B₂	0.9794
184.7	54.13	0.531	B₁	0.9794
179.7	55.66	0	A₂	0.9794
176.6	56.62	0	A₂	0.9794
176	56.81	0.977	B₁	0.9794
125.7	79.58	0	A₂	0.9794
122.6	81.57	0	A₂	0.9794
112.2	89.11	0.155	B₁	0.9794
101.5	98.48	0.0503	B₁	0.9794
76.62	130.5	0	A₂	0.9794
62.35	160.4	0.0482	B₁	0.9794
49.59	201.7	1.46	B₁	0.9794
31.65	315.9	0.0027	B₁	0.9794
30.09	332.3	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