NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3136	3.189	0	A₁'	0.9597
3136	3.189	40.3	E'	0.9597
3136	3.189	40.3	E'	0.9597
3131	3.194	10.8	E'	0.9597
3131	3.194	10.8	E'	0.9597
3130	3.195	0	A₂'	0.9597
3125	3.2	0	A₁'	0.9597
3125	3.2	9.54	E'	0.9597
3125	3.2	9.54	E'	0.9597
3112	3.213	6.12	E'	0.9597
3112	3.213	6.12	E'	0.9597
3111	3.214	0	A₂'	0.9597
3108	3.217	0	A₁'	0.9597
3107	3.219	6.75	E'	0.9597
3107	3.219	6.75	E'	0.9597
3104	3.221	0.163	E'	0.9597
3104	3.221	0.163	E'	0.9597
3103	3.222	0	A₂'	0.9597
3095	3.231	0	A₁'	0.9597
3095	3.231	8.31	E'	0.9597
3095	3.231	8.31	E'	0.9597
3085	3.242	0	A₂'	0.9597
3085	3.242	1.04	E'	0.9597
3085	3.242	1.04	E'	0.9597
1601	6.246	0	A₂'	0.9691
1600	6.251	0.639	E'	0.9691
1600	6.251	0.639	E'	0.9691
1592	6.282	16.2	E'	0.9691
1592	6.282	16.2	E'	0.9691
1575	6.348	1.73	E'	0.9691
1575	6.348	1.73	E'	0.9691
1563	6.397	0	A₂'	0.9691
1555	6.43	0	A₁'	0.9691
1545	6.471	0	A₁'	0.9691
1544	6.478	3.24	E'	0.9691
1544	6.478	3.24	E'	0.9691
1542	6.485	0	A₂'	0.9691
1537	6.504	0	A₁'	0.9691
1536	6.512	0.0243	E'	0.9691
1536	6.512	0.0243	E'	0.9691
1520	6.58	4.77	E'	0.9691
1520	6.58	4.77	E'	0.9691
1493	6.697	0	A₂'	0.9691
1490	6.712	42.2	E'	0.9691
1490	6.712	42.2	E'	0.9691
1481	6.753	0	A₁'	0.9691
1478	6.768	0	A₂'	0.9691
1475	6.779	19	E'	0.9691
1475	6.779	19	E'	0.9691
1463	6.835	16.2	E'	0.9691
1463	6.835	16.2	E'	0.9691
1452	6.888	10.4	E'	0.9691
1452	6.888	10.4	E'	0.9691
1447	6.911	0	A₁'	0.9691
1432	6.981	126	E'	0.9691
1432	6.981	126	E'	0.9691
1414	7.071	0	A₁'	0.9691
1410	7.091	19.3	E'	0.9691
1410	7.091	19.3	E'	0.9691
1409	7.097	0	A₂'	0.9691
1391	7.188	122	E'	0.9691
1391	7.188	122	E'	0.9691
1387	7.208	0	A₂'	0.9691
1369	7.305	0	A₁'	0.9691
1362	7.34	0.075	E'	0.9691
1362	7.34	0.075	E'	0.9691
1359	7.358	0	A₁'	0.9691
1350	7.407	19.2	E'	0.9691
1350	7.407	19.2	E'	0.9691
1344	7.442	0	A₂'	0.9691
1342	7.454	7.9	E'	0.9691
1342	7.454	7.9	E'	0.9691
1337	7.48	1.23e+3	E'	0.9691
1337	7.48	1.23e+3	E'	0.9691
1332	7.509	19.2	E'	0.9691
1332	7.509	19.2	E'	0.9691
1327	7.538	0	A₁'	0.9691
1325	7.549	0	A₁'	0.9691
1304	7.666	0	A₂'	0.9691
1286	7.775	2.75	E'	0.9691
1286	7.775	2.75	E'	0.9691
1284	7.788	0	A₁'	0.9691
1280	7.811	7.5	E'	0.9691
1280	7.811	7.5	E'	0.9691
1256	7.96	308	E'	0.9691
1256	7.96	308	E'	0.9691
1253	7.978	0	A₁'	0.9691
1250	8	0	A₂'	0.9691
1248	8.012	0	A₁'	0.9691
1246	8.027	3.38	E'	0.9691
1246	8.027	3.38	E'	0.9691
1205	8.296	36.3	E'	0.9691
1205	8.296	36.3	E'	0.9691
1197	8.353	0	A₂'	0.9691
1191	8.399	322	E'	0.9691
1191	8.399	322	E'	0.9691
1179	8.484	0	A₁'	0.9691
1171	8.54	262	E'	0.9691
1171	8.54	262	E'	0.9691
1160	8.622	0	A₂'	0.9691
1151	8.691	267	E'	0.9691
1151	8.691	267	E'	0.9691
1141	8.766	0	A₁'	0.9691
1135	8.809	115	E'	0.9691
1135	8.809	115	E'	0.9691
1095	9.131	31.4	E'	0.9691
1095	9.131	31.4	E'	0.9691
1092	9.16	0	A₂'	0.9691
1079	9.271	0.999	E'	0.9794
1079	9.271	0.999	E'	0.9794
1063	9.411	0	A₁'	0.9794
1061	9.427	28.9	E'	0.9794
1061	9.427	28.9	E'	0.9794
1015	9.848	381	E'	0.9794
1015	9.848	381	E'	0.9794
996.6	10.03	0	A₂'	0.9794
994.1	10.06	0	A₁'	0.9794
993.4	10.07	0	E"	0.9794
993.4	10.07	0	E"	0.9794
993.2	10.07	0	A₁"	0.9794
984.6	10.16	0	A₂'	0.9794
961.8	10.4	0.345	A₂"	0.9794
958.5	10.43	0	E"	0.9794
958.5	10.43	0	E"	0.9794
954.5	10.48	0	A₁'	0.9794
948.7	10.54	0	E"	0.9794
948.7	10.54	0	E"	0.9794
937.4	10.67	0	A₁"	0.9794
936.8	10.67	0.43	A₂"	0.9794
926.3	10.8	0	E"	0.9794
926.3	10.8	0	E"	0.9794
926.2	10.8	16.3	E'	0.9794
926.2	10.8	16.3	E'	0.9794
873.4	11.45	138	E'	0.9794
873.4	11.45	138	E'	0.9794
856.7	11.67	0	A₁"	0.9794
856.5	11.68	0	E"	0.9794
856.5	11.68	0	E"	0.9794
835.8	11.97	3.34	E'	0.9794
835.8	11.97	3.34	E'	0.9794
825.5	12.11	0	A₂'	0.9794
819.7	12.2	0	E"	0.9794
819.7	12.2	0	E"	0.9794
818	12.23	0	A₁"	0.9794
816.9	12.24	120	A₂"	0.9794
814.8	12.27	0	E"	0.9794
814.8	12.27	0	E"	0.9794
769.5	13	0	A₂'	0.9794
761.1	13.14	0	E"	0.9794
761.1	13.14	0	E"	0.9794
760.1	13.16	179	A₂"	0.9794
750.7	13.32	0	A₁'	0.9794
743.2	13.46	0	A₁"	0.9794
742.1	13.47	174	E'	0.9794
742.1	13.47	174	E'	0.9794
736.5	13.58	0	E"	0.9794
736.5	13.58	0	E"	0.9794
706.2	14.16	5.56	A₂"	0.9794
705.7	14.17	0	E"	0.9794
705.7	14.17	0	E"	0.9794
705.5	14.17	63.7	E'	0.9794
705.5	14.17	63.7	E'	0.9794
702.6	14.23	0	A₁"	0.9794
690.3	14.49	0	E"	0.9794
690.3	14.49	0	E"	0.9794
667.3	14.99	0	A₂'	0.9794
665.6	15.03	0.0408	E'	0.9794
665.6	15.03	0.0408	E'	0.9794
658.5	15.19	0	A₁"	0.9794
656.6	15.23	0	A₁'	0.9794
632.7	15.8	0	E"	0.9794
632.7	15.8	0	E"	0.9794
632.3	15.82	27.8	E'	0.9794
632.3	15.82	27.8	E'	0.9794
614.2	16.28	0	E"	0.9794
614.2	16.28	0	E"	0.9794
602.4	16.6	0	A₂'	0.9794
602.1	16.61	20	E'	0.9794
602.1	16.61	20	E'	0.9794
600.9	16.64	0	E"	0.9794
600.9	16.64	0	E"	0.9794
597.6	16.73	0.0705	A₂"	0.9794
578.3	17.29	0	A₂'	0.9794
574.5	17.41	0	A₁"	0.9794
562.9	17.76	30	E'	0.9794
562.9	17.76	30	E'	0.9794
558.8	17.89	0	A₁'	0.9794
558.1	17.92	0	E"	0.9794
558.1	17.92	0	E"	0.9794
541.8	18.46	25.6	E'	0.9794
541.8	18.46	25.6	E'	0.9794
521.4	19.18	0	E"	0.9794
521.4	19.18	0	E"	0.9794
503.9	19.84	6.02	E'	0.9794
503.9	19.84	6.02	E'	0.9794
487.3	20.52	0.0411	A₂"	0.9794
474.4	21.08	0	A₁"	0.9794
469.1	21.32	0	E"	0.9794
469.1	21.32	0	E"	0.9794
464.5	21.53	0	A₁'	0.9794
455.4	21.96	0	E"	0.9794
455.4	21.96	0	E"	0.9794
454.2	22.02	0	A₁"	0.9794
453.9	22.03	0	A₂'	0.9794
440.2	22.72	9.31	A₂"	0.9794
427.8	23.38	0.748	E'	0.9794
427.8	23.38	0.747	E'	0.9794
390.3	25.62	0	A₂'	0.9794
386.9	25.85	0	E"	0.9794
386.9	25.85	0	E"	0.9794
382.4	26.15	0	A₁'	0.9794
381.4	26.22	41.8	E'	0.9794
381.4	26.22	41.8	E'	0.9794
356.1	28.08	0	A₁"	0.9794
326.3	30.65	0	E"	0.9794
326.3	30.65	0	E"	0.9794
320.8	31.18	7	E'	0.9794
320.8	31.18	7	E'	0.9794
294.8	33.92	0	A₁"	0.9794
293	34.13	0.165	A₂"	0.9794
292.8	34.16	0	E"	0.9794
292.8	34.16	0	E"	0.9794
258.3	38.71	2.48	A₂"	0.9794
248.8	40.2	0	E"	0.9794
248.8	40.2	0	E"	0.9794
234.1	42.72	0	A₁'	0.9794
228.8	43.71	0	A₂'	0.9794
227.4	43.98	0.0987	E'	0.9794
227.4	43.98	0.0987	E'	0.9794
171.5	58.31	0	E"	0.9794
171.5	58.31	0	E"	0.9794
141	70.91	3.87	A₂"	0.9794
129.8	77.06	16.7	E'	0.9794
129.8	77.06	16.7	E'	0.9794
123.6	80.89	0	E"	0.9794
123.6	80.89	0	E"	0.9794
77.24	129.5	4.02	A₂"	0.9794
73.15	136.7	0	A₁"	0.9794
69.43	144	0	E"	0.9794
69.43	144	0	E"	0.9794
35.86	278.9	0	E"	0.9794
35.86	278.9	0	E"	0.9794
35.44	282.2	0	A₁"	0.9794
19.52	512.4	0.576	A₂"	0.9794
14.28	700.5	0	E"	0.9794
14.28	700.5	0	E"	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