NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3134	3.191	10.9	A₁	0.9595
3134	3.191	74.9	A₁	0.9595
3130	3.195	58.3	B₂	0.9595
3130	3.195	37.8	B₂	0.9595
3126	3.199	5.77	A₁	0.9595
3124	3.201	10.4	A₁	0.9595
3123	3.202	87.4	B₂	0.9595
3121	3.204	0.0221	A₁	0.9595
3119	3.206	2.06	B₂	0.9595
3111	3.214	0.14	B₂	0.9595
3110	3.216	6.18	A₁	0.9595
3106	3.22	15.3	B₂	0.9595
3106	3.22	0.982	A₁	0.9595
3103	3.223	0	A₁	0.9595
3102	3.223	4.06	B₂	0.9595
3100	3.226	5.23	A₁	0.9595
3098	3.228	3.61	B₂	0.9595
3096	3.229	2.33	B₂	0.9595
3087	3.239	4.13	A₁	0.9595
3087	3.239	56	B₂	0.9595
3081	3.246	16	A₁	0.9595
3081	3.246	15.2	B₂	0.9595
3074	3.253	0.875	A₁	0.9595
3074	3.253	0.0097	B₂	0.9595
1587	6.303	0.0985	A₁	0.9523
1586	6.304	5.31	B₂	0.9523
1581	6.326	0.124	A₁	0.9523
1579	6.335	291	B₂	0.9523
1576	6.346	0.662	A₁	0.9523
1567	6.382	518	B₂	0.9523
1565	6.391	1.13	A₁	0.9523
1560	6.41	1.12e+3	B₂	0.9523
1552	6.444	8.63	A₁	0.9523
1547	6.465	5.71	A₁	0.9523
1546	6.468	1.08e+3	B₂	0.9523
1530	6.537	43.8	B₂	0.9523
1525	6.556	17.1	B₂	0.9523
1525	6.557	3.82	A₁	0.9523
1521	6.575	0.0909	A₁	0.9523
1521	6.575	6.82	B₂	0.9523
1515	6.602	1.25	B₂	0.9523
1509	6.628	0.0117	A₁	0.9523
1488	6.72	1.59	A₁	0.9523
1480	6.755	4.73	B₂	0.9523
1474	6.782	92	B₂	0.9523
1472	6.794	17.7	A₁	0.9523
1462	6.839	0.919	B₂	0.9523
1459	6.852	44.6	B₂	0.9523
1458	6.858	1.17	A₁	0.9523
1452	6.889	2.02	A₁	0.9523
1443	6.932	19.7	B₂	0.9523
1441	6.94	0.762	A₁	0.9523
1422	7.034	12.2	B₂	0.9523
1414	7.07	12.9	A₁	0.9523
1410	7.092	60.8	B₂	0.9523
1396	7.164	2.82	A₁	0.9523
1389	7.199	1.98	A₁	0.9523
1378	7.256	0.0304	B₂	0.9523
1370	7.3	9.04	B₂	0.9523
1360	7.355	0.222	A₁	0.9523
1358	7.366	40	B₂	0.9523
1352	7.397	8.05	A₁	0.9523
1345	7.433	13.7	B₂	0.9523
1344	7.441	22.5	A₁	0.9523
1339	7.466	7.15	B₂	0.9523
1338	7.472	69.7	A₁	0.9523
1324	7.556	62	B₂	0.9523
1322	7.562	0.375	A₁	0.9523
1319	7.579	0.0197	A₁	0.9523
1319	7.581	227	B₂	0.9523
1310	7.634	38.9	A₁	0.9523
1306	7.657	19.6	B₂	0.9523
1300	7.693	10.4	A₁	0.9523
1298	7.705	3.24	B₂	0.9523
1290	7.751	17.3	A₁	0.9523
1272	7.863	449	B₂	0.9523
1269	7.88	136	A₁	0.9523
1264	7.91	312	B₂	0.9523
1260	7.934	7.18	A₁	0.9523
1258	7.951	2.41	A₁	0.9523
1254	7.974	109	B₂	0.9523
1253	7.983	5.42	A₁	0.9523
1248	8.016	1.76	A₁	0.9523
1242	8.049	498	B₂	0.9523
1235	8.1	5.57	A₁	0.9523
1234	8.107	1.22e+3	B₂	0.9523
1226	8.157	2.62	A₁	0.9523
1222	8.183	17.4	B₂	0.9523
1206	8.289	10	B₂	0.9523
1194	8.373	1.07	A₁	0.9523
1187	8.427	48.4	B₂	0.9523
1184	8.445	0.0309	A₁	0.9523
1172	8.534	12.1	B₂	0.9523
1163	8.598	1.25	A₁	0.9523
1146	8.729	125	B₂	0.9523
1140	8.774	10.7	A₁	0.9523
1119	8.938	0.784	A₁	0.9523
1107	9.031	31.4	B₂	0.9523
1105	9.046	137	B₂	0.9523
1101	9.079	0.0473	A₁	0.9523
1083	9.231	0.622	B₂	0.9523
1062	9.412	1.49	A₁	0.9523
1060	9.43	0.0969	A₁	0.9563
1059	9.44	12.3	B₂	0.9523
1055	9.481	0.0065	A₁	0.9563
1047	9.553	6.79	B₂	0.9563
1027	9.734	2.85	B₂	0.9563
1021	9.793	2.55	A₁	0.9563
1007	9.928	1.14	B₂	0.9563
998.2	10.02	0	A₂	0.9563
998.2	10.02	0.0677	B₁	0.9563
991.4	10.09	0.0313	A₁	0.9563
989.5	10.11	2.63	B₂	0.9563
985.5	10.15	0.102	B₁	0.9563
985	10.15	0	A₂	0.9563
970.8	10.3	0	A₂	0.9563
966.5	10.35	0.0005	B₁	0.9563
961.3	10.4	0.486	B₁	0.9563
953.7	10.49	0	A₂	0.9563
952.2	10.5	0	A₂	0.9563
945.6	10.58	0.511	B₁	0.9563
945	10.58	0.0954	A₁	0.9563
942.8	10.61	0	A₂	0.9563
901.5	11.09	0.0518	B₁	0.9563
901.4	11.09	0	A₂	0.9563
896.4	11.16	3.44	B₂	0.9563
888.5	11.25	3.3	A₁	0.9563
869.2	11.5	6.73	B₂	0.9563
862.5	11.59	0	A₂	0.9563
862.5	11.59	0.135	B₁	0.9563
823.4	12.14	10.3	B₂	0.9563
823.3	12.15	0	A₂	0.9563
823	12.15	10.9	B₁	0.9563
821.1	12.18	0.261	B₁	0.9563
820.1	12.19	0	A₂	0.9563
816.4	12.25	7.95	A₁	0.9563
812.8	12.3	0	A₂	0.9563
812.4	12.31	19.6	B₁	0.9563
799.4	12.51	135	B₁	0.9563
794.2	12.59	4.78	A₁	0.9563
783.7	12.76	0	A₂	0.9563
772	12.95	34	B₁	0.9563
768.5	13.01	0.297	B₂	0.9563
764	13.09	0	A₂	0.9563
762.1	13.12	15	A₁	0.9563
754.9	13.25	162	B₁	0.9563
754.6	13.25	0	A₂	0.9563
749.1	13.35	8.91	B₁	0.9563
747.2	13.38	0	A₂	0.9563
739.8	13.52	12.9	B₂	0.9563
730.5	13.69	0.63	B₁	0.9563
724.9	13.79	0	A₂	0.9563
715.1	13.98	0	A₂	0.9563
707.3	14.14	0.738	B₁	0.9563
703.9	14.21	0.2	A₁	0.9563
694.5	14.4	1.96	B₂	0.9563
681	14.68	25.7	B₂	0.9563
672.2	14.88	0.0134	A₁	0.9563
662.7	15.09	0.183	A₁	0.9563
657.2	15.22	0	A₂	0.9563
654.2	15.29	0.0132	B₁	0.9563
649.5	15.4	68.9	B₂	0.9563
634.4	15.76	5.95	B₂	0.9563
630.3	15.86	0.516	A₁	0.9563
629.9	15.88	0.202	B₁	0.9563
625.9	15.98	0	A₂	0.9563
620.3	16.12	0.0095	A₁	0.9563
618.1	16.18	11.1	B₂	0.9563
607.2	16.47	0	A₂	0.9563
601.3	16.63	12	B₂	0.9563
597.5	16.74	1.68	B₁	0.9563
581.1	17.21	0	A₂	0.9563
569	17.57	0.833	B₁	0.9563
563.3	17.75	0.0362	A₁	0.9563
557.3	17.94	0	A₂	0.9563
549.6	18.19	0.605	B₂	0.9563
547.1	18.28	5.63	B₁	0.9563
540.3	18.51	4.63	B₂	0.9563
529.4	18.89	0.363	B₁	0.9563
518.5	19.29	0.0698	A₁	0.9563
507.3	19.71	0	A₂	0.9563
498.4	20.06	0.0931	A₁	0.9563
483.2	20.7	0	A₂	0.9563
478.1	20.92	0.0325	B₂	0.9563
472.3	21.17	0.0617	B₁	0.9563
466.9	21.42	1.87	B₁	0.9563
463.4	21.58	0	A₂	0.9563
452	22.12	2.5	B₂	0.9563
451.3	22.16	0.262	A₁	0.9563
439.1	22.77	0	A₂	0.9563
435.9	22.94	0.112	A₁	0.9563
433.5	23.07	3.51	B₁	0.9563
415.7	24.06	0.0484	A₁	0.9563
415.1	24.09	12.8	B₂	0.9563
392.7	25.46	0.524	B₂	0.9563
378	26.45	0.254	A₁	0.9563
366.3	27.3	0	A₂	0.9563
338.2	29.57	0.193	B₁	0.9563
336.9	29.68	0	A₂	0.9563
335	29.85	25.5	B₂	0.9563
321.9	31.07	0.113	A₁	0.9563
310.8	32.18	0.426	B₁	0.9563
303.7	32.93	0	A₂	0.9563
301.3	33.19	17.6	B₂	0.9563
292.3	34.21	0.0786	B₁	0.9563
290.6	34.41	0.327	B₂	0.9563
284.9	35.11	0	A₂	0.9563
273.7	36.53	0.0157	B₁	0.9563
255.9	39.08	0	A₂	0.9563
245.5	40.73	0.268	A₁	0.9563
222.8	44.88	0.138	B₁	0.9563
177.7	56.26	0	A₂	0.9563
170	58.81	0.345	B₂	0.9563
165.9	60.29	0.0037	A₁	0.9563
135.5	73.78	0.107	B₁	0.9563
124.7	80.17	1.75	B₁	0.9563
124.5	80.31	0	A₂	0.9563
117.8	84.85	0	A₂	0.9563
117.4	85.21	6.76	B₁	0.9563
85.22	117.3	0.538	A₁	0.9563
73.53	136	0	A₂	0.9563
73.52	136	0.13	B₁	0.9563
51.08	195.8	0.0129	B₁	0.9563
48.07	208	0	A₂	0.9563
30.84	324.2	0	A₂	0.9563
25.62	390.3	0.0211	B₁	0.9563
13.27	753.7	0.104	B₁	0.9563
12.57	795.3	0	A₂	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:

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