NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	22.73	A₁	0.9595
3133	3.192	128.5	B₂	0.9595
3129	3.196	56.65	A₁	0.9595
3127	3.198	18.19	A₁	0.9595
3127	3.198	12.89	B₂	0.9595
3123	3.202	14.86	B₂	0.9595
3120	3.205	5.798	A₁	0.9595
3119	3.206	22.69	B₂	0.9595
3116	3.21	14.82	A₁	0.9595
3109	3.216	7.522	A₁	0.9595
3108	3.217	9.82	B₂	0.9595
3105	3.22	5.205	B₂	0.9595
3104	3.222	2.102	A₁	0.9595
3101	3.224	8.559	B₂	0.9595
3100	3.226	14.42	A₁	0.9595
3098	3.228	0.4373	A₁	0.9595
3097	3.229	0.9822	B₂	0.9595
3095	3.231	0.6376	B₂	0.9595
3087	3.239	13.72	A₁	0.9595
3087	3.239	16.74	A₁	0.9595
3087	3.24	42.23	B₂	0.9595
3075	3.252	2.946	B₂	0.9595
3074	3.253	1.242	A₁	0.9595
3074	3.253	0.775	B₂	0.9595
1589	6.292	4.509	B₂	0.9523
1585	6.31	0.0754	A₁	0.9523
1585	6.311	2.453	B₂	0.9523
1576	6.345	71.91	A₁	0.9523
1575	6.349	16.24	B₂	0.9523
1567	6.383	231.9	A₁	0.9523
1566	6.385	221.5	B₂	0.9523
1557	6.424	4.362	A₁	0.9523
1552	6.445	131.3	B₂	0.9523
1549	6.457	417.2	A₁	0.9523
1544	6.476	440.5	B₂	0.9523
1539	6.498	7.225	A₁	0.9523
1533	6.524	118.6	B₂	0.9523
1528	6.545	0.1758	A₁	0.9523
1525	6.558	3.781	A₁	0.9523
1523	6.566	4.661	B₂	0.9523
1517	6.593	9.325	A₁	0.9523
1514	6.605	21	B₂	0.9523
1506	6.64	0.7097	A₁	0.9523
1486	6.731	8.88	B₂	0.9523
1479	6.762	55.88	B₂	0.9523
1474	6.782	22.42	A₁	0.9523
1471	6.799	0.0896	A₁	0.9523
1468	6.812	0.0015	B₂	0.9523
1455	6.874	27.74	B₂	0.9523
1453	6.882	0.0584	A₁	0.9523
1443	6.931	15.86	A₁	0.9523
1442	6.933	56.89	B₂	0.9523
1435	6.97	41.15	B₂	0.9523
1431	6.986	2.704	A₁	0.9523
1426	7.013	5.55	A₁	0.9523
1409	7.096	13.66	B₂	0.9523
1404	7.123	11.44	A₁	0.9523
1402	7.131	59.98	B₂	0.9523
1401	7.139	43.29	B₂	0.9523
1396	7.162	0.061	A₁	0.9523
1376	7.269	15.73	A₁	0.9523
1372	7.289	0.7202	B₂	0.9523
1359	7.361	8.356	B₂	0.9523
1355	7.38	9.757	A₁	0.9523
1352	7.396	10.79	B₂	0.9523
1349	7.412	4.726	A₁	0.9523
1345	7.434	0.0174	B₂	0.9523
1341	7.456	7.679	A₁	0.9523
1341	7.459	0.687	B₂	0.9523
1339	7.469	43.81	A₁	0.9523
1334	7.497	102.3	A₁	0.9523
1329	7.522	19.54	B₂	0.9523
1325	7.547	20.84	A₁	0.9523
1320	7.578	215.5	B₂	0.9523
1318	7.585	86.09	A₁	0.9523
1315	7.607	119.3	A₁	0.9523
1308	7.644	526.3	B₂	0.9523
1306	7.655	2.728	A₁	0.9523
1301	7.685	108.9	B₂	0.9523
1296	7.713	84.28	A₁	0.9523
1283	7.794	1.067	B₂	0.9523
1282	7.802	78.68	A₁	0.9523
1272	7.862	24.49	A₁	0.9523
1269	7.878	284.1	B₂	0.9523
1259	7.941	47.45	A₁	0.9523
1259	7.945	275.5	B₂	0.9523
1257	7.957	25.94	B₂	0.9523
1249	8.009	3.233	A₁	0.9523
1242	8.051	54.04	B₂	0.9523
1237	8.081	159.7	A₁	0.9523
1236	8.093	165.3	A₁	0.9523
1226	8.159	35.86	A₁	0.9523
1204	8.302	26.88	B₂	0.9523
1203	8.313	11.53	B₂	0.9523
1203	8.315	6.168	A₁	0.9523
1187	8.426	22.48	B₂	0.9523
1186	8.432	2.308	A₁	0.9523
1185	8.44	10.55	A₁	0.9523
1164	8.59	0.498	B₂	0.9523
1159	8.631	1.013	B₂	0.9523
1158	8.634	9.806	A₁	0.9523
1138	8.784	0.9471	B₂	0.9523
1130	8.848	1.046	A₁	0.9523
1126	8.877	7.202	A₁	0.9523
1102	9.072	41.06	B₂	0.9523
1092	9.157	0.3934	B₂	0.9523
1091	9.164	7.61	A₁	0.9523
1083	9.235	72.23	B₂	0.9523
1068	9.366	3.132	A₁	0.9523
1057	9.457	4.866	B₂	0.9563
1055	9.478	5.593	A₁	0.9563
1050	9.527	1.668	A₁	0.9563
1036	9.657	6.282	A₁	0.9563
1034	9.67	104.8	B₂	0.9563
1007	9.93	0.0011	B₂	0.9563
999.2	10.01	0	A₂	0.9563
997.7	10.02	0.0323	B₁	0.9563
997.6	10.02	0	A₂	0.9563
994.7	10.05	1.186	B₂	0.9563
989.2	10.11	1.794	A₁	0.9563
969.4	10.32	0.2839	B₁	0.9563
967.6	10.33	0	A₂	0.9563
966.5	10.35	0.0095	B₁	0.9563
957.1	10.45	0.1379	B₁	0.9563
956.9	10.45	0	A₂	0.9563
953	10.49	0	A₂	0.9563
948.4	10.54	131.6	B₂	0.9563
946.1	10.57	1.216	B₁	0.9563
945.2	10.58	10.14	A₁	0.9563
941.6	10.62	0.0012	B₁	0.9563
941.3	10.62	0	A₂	0.9563
932.6	10.72	0.2119	A₁	0.9563
883.6	11.32	18.5	B₂	0.9563
871.9	11.47	4.068	A₁	0.9563
862.7	11.59	0	A₂	0.9563
862.3	11.6	0.0551	B₁	0.9563
860	11.63	0	A₂	0.9563
848.6	11.78	136.1	B₂	0.9563
839.4	11.91	1.353	A₁	0.9563
835.9	11.96	1.316	B₂	0.9563
830.7	12.04	0	A₂	0.9563
827.3	12.09	16.94	B₁	0.9563
823.5	12.14	0	A₂	0.9563
819.8	12.2	12.87	B₁	0.9563
818	12.23	0	A₂	0.9563
813.7	12.29	95.38	B₁	0.9563
793.8	12.6	0	A₂	0.9563
778.9	12.84	1.604	B₂	0.9563
776.7	12.88	0.1686	B₁	0.9563
776.5	12.88	112.8	B₂	0.9563
774.5	12.91	0	A₂	0.9563
766.1	13.05	7.266	A₁	0.9563
763.9	13.09	3.044	B₁	0.9563
763.7	13.09	0	A₂	0.9563
761.9	13.13	224.3	B₁	0.9563
754.2	13.26	0.0157	A₁	0.9563
744.1	13.44	0	A₂	0.9563
740	13.51	0.1447	B₁	0.9563
738.9	13.53	0	A₂	0.9563
732.8	13.65	677.2	B₂	0.9563
732.4	13.65	0	A₂	0.9563
731.2	13.68	0.26	B₁	0.9563
722	13.85	17.3	B₁	0.9563
718.3	13.92	0	A₂	0.9563
715.1	13.98	2.115	B₂	0.9563
714.5	14	6.722	A₁	0.9563
686.9	14.56	0.0481	B₁	0.9563
685.4	14.59	0	A₂	0.9563
678.4	14.74	0.0002	B₂	0.9563
673.7	14.84	18.81	A₁	0.9563
664.3	15.05	1.318	A₁	0.9563
662.6	15.09	0	A₂	0.9563
662.5	15.1	98.38	B₂	0.9563
640.1	15.62	13.5	A₁	0.9563
628.7	15.91	183.9	B₂	0.9563
623.3	16.04	0	A₂	0.9563
619.6	16.14	0.3399	B₁	0.9563
616.4	16.22	0	A₂	0.9563
615.9	16.24	5.592	A₁	0.9563
615.2	16.25	0.0014	B₁	0.9563
614.7	16.27	1.89	B₂	0.9563
605	16.53	129.1	B₂	0.9563
591.6	16.9	0.1037	B₁	0.9563
584	17.12	0	A₂	0.9563
582.6	17.16	0.0962	B₂	0.9563
573.4	17.44	1.658	A₁	0.9563
571.6	17.49	30.03	B₂	0.9563
562.4	17.78	0.0109	B₁	0.9563
561.6	17.81	0	A₂	0.9563
560.5	17.84	0.2001	A₁	0.9563
548.3	18.24	0.9394	A₁	0.9563
537.9	18.59	124.5	B₂	0.9563
531.7	18.81	0.0033	B₁	0.9563
526.1	19.01	0	A₂	0.9563
507.3	19.71	0.0259	A₁	0.9563
506.5	19.74	3.806	B₂	0.9563
491.9	20.33	0.0425	B₁	0.9563
487.5	20.51	0	A₂	0.9563
475.8	21.02	0.1144	B₁	0.9563
467.9	21.37	0	A₂	0.9563
466.3	21.44	0.3797	A₁	0.9563
461	21.69	0	A₂	0.9563
460.2	21.73	0.4464	B₁	0.9563
456	21.93	0.1395	B₂	0.9563
439.7	22.74	12.1	B₁	0.9563
428.2	23.35	0.734	A₁	0.9563
418.1	23.92	13.48	B₂	0.9563
397.4	25.16	7.575	B₂	0.9563
392.5	25.48	4.646	A₁	0.9563
387	25.84	0.01	B₁	0.9563
385.7	25.93	42.07	B₂	0.9563
382.9	26.12	0	A₂	0.9563
380.4	26.29	0.0678	A₁	0.9563
359	27.86	0	A₂	0.9563
336.8	29.69	0	A₂	0.9563
333.8	29.96	0.0245	B₁	0.9563
320.8	31.17	0.3111	A₁	0.9563
315	31.75	4.696	B₂	0.9563
298	33.56	0	A₂	0.9563
296.8	33.69	0.0547	B₁	0.9563
295.5	33.84	0.0182	B₁	0.9563
291.2	34.34	0	A₂	0.9563
259.8	38.49	2.609	B₁	0.9563
251.1	39.83	0	A₂	0.9563
249.9	40.01	0.0698	B₁	0.9563
231.9	43.12	0.0285	A₁	0.9563
227.9	43.87	0.056	B₂	0.9563
227.5	43.96	0.1229	A₁	0.9563
171.2	58.4	0.0005	B₁	0.9563
170.6	58.61	0	A₂	0.9563
158	63.28	18.58	B₂	0.9563
139.5	71.66	3.294	B₁	0.9563
136.6	73.2	0.0973	A₁	0.9563
123.4	81.02	0.0173	B₁	0.9563
122	82	0	A₂	0.9563
80.76	123.8	0	A₂	0.9563
76.17	131.3	2.797	B₁	0.9563
75.12	133.1	0	A₂	0.9563
75.09	133.2	0.0722	B₁	0.9563
59.24	168.8	198.2	B₂	0.9563
40.65	246	0.0021	B₁	0.9563
39.9	250.6	0	A₂	0.9563
39.39	253.9	0	A₂	0.9563
20.56	486.3	0.3102	B₁	0.9563
16.6	602.3	0.0002	B₁	0.9563
14.77	677.1	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:

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