NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3161	3.164	11.36	A	0.9595
3153	3.172	40.12	A	0.9595
3151	3.174	28.04	A	0.9595
3138	3.186	13.24	A	0.9595
3131	3.194	8.793	A	0.9595
3129	3.195	82.22	A	0.9595
3126	3.199	71.84	A	0.9595
3122	3.203	21.83	A	0.9595
3122	3.203	150	A	0.9595
3111	3.215	0.8434	A	0.9595
3107	3.218	10.31	A	0.9595
3107	3.219	0.5559	A	0.9595
3105	3.221	49.65	A	0.9595
3104	3.222	8.389	A	0.9595
3103	3.223	1.488	A	0.9595
3102	3.224	19.6	A	0.9595
3098	3.228	7.052	A	0.9595
3098	3.228	1.01	A	0.9595
3095	3.231	10.11	A	0.9595
3087	3.24	40.11	A	0.9595
3085	3.242	26.73	A	0.9595
3084	3.242	17.33	A	0.9595
3082	3.244	40.4	A	0.9595
3082	3.244	27.18	A	0.9595
3080	3.247	4.601	A	0.9595
3079	3.248	9.834	A	0.9595
3073	3.254	0.2862	A	0.9595
3072	3.255	0.3184	A	0.9595
3072	3.256	0.4532	A	0.9595
3069	3.258	0.3871	A	0.9595
1590	6.29	4.819	A	0.9523
1585	6.31	41.42	A	0.9523
1584	6.315	25.28	A	0.9523
1576	6.346	93.58	A	0.9523
1574	6.353	50.76	A	0.9523
1574	6.353	5.641	A	0.9523
1570	6.368	171.7	A	0.9523
1562	6.4	87.15	A	0.9523
1557	6.421	2139	A	0.9523
1553	6.441	1.823	A	0.9523
1550	6.45	114	A	0.9523
1549	6.457	9.399	A	0.9523
1547	6.464	137.5	A	0.9523
1545	6.472	2174	A	0.9523
1533	6.525	172.6	A	0.9523
1527	6.548	109.4	A	0.9523
1514	6.606	6.732	A	0.9523
1499	6.672	30.27	A	0.9523
1492	6.703	207.1	A	0.9523
1490	6.712	32.44	A	0.9523
1487	6.725	95.74	A	0.9523
1482	6.747	4.473	A	0.9523
1476	6.773	164.9	A	0.9523
1471	6.799	19.31	A	0.9523
1464	6.829	23.5	A	0.9523
1457	6.866	65.88	A	0.9523
1451	6.89	57.56	A	0.9523
1447	6.91	2.6	A	0.9523
1445	6.921	60.92	A	0.9523
1441	6.94	25.49	A	0.9523
1433	6.976	105	A	0.9523
1430	6.995	213.9	A	0.9523
1422	7.034	59.09	A	0.9523
1413	7.075	20.97	A	0.9523
1406	7.113	957.8	A	0.9523
1395	7.171	24.74	A	0.9523
1389	7.197	4.568	A	0.9523
1388	7.203	81.23	A	0.9523
1373	7.282	228.4	A	0.9523
1363	7.339	68.67	A	0.9523
1351	7.4	43.66	A	0.9523
1342	7.452	13.43	A	0.9523
1338	7.476	1.99	A	0.9523
1334	7.495	18.65	A	0.9523
1327	7.536	128.5	A	0.9523
1325	7.548	31.77	A	0.9523
1320	7.575	178.7	A	0.9523
1318	7.59	29.4	A	0.9523
1314	7.61	149.7	A	0.9523
1310	7.636	5.719	A	0.9523
1308	7.647	39.72	A	0.9523
1307	7.651	22.53	A	0.9523
1305	7.664	71.96	A	0.9523
1301	7.684	93.6	A	0.9523
1299	7.701	489.2	A	0.9523
1289	7.755	686.9	A	0.9523
1288	7.764	3.082	A	0.9523
1284	7.79	98.08	A	0.9523
1280	7.815	913.7	A	0.9523
1268	7.886	182.6	A	0.9523
1258	7.951	224.8	A	0.9523
1255	7.967	621.4	A	0.9523
1252	7.99	146.1	A	0.9523
1242	8.053	1108	A	0.9523
1239	8.073	57.03	A	0.9523
1231	8.126	496.7	A	0.9523
1224	8.168	21.62	A	0.9523
1222	8.182	83.38	A	0.9523
1217	8.217	8.707	A	0.9523
1208	8.275	35.9	A	0.9523
1205	8.298	21.7	A	0.9523
1197	8.357	672.2	A	0.9523
1189	8.41	98.98	A	0.9523
1187	8.423	4.624	A	0.9523
1187	8.427	724.3	A	0.9523
1184	8.45	113.5	A	0.9523
1181	8.469	6.267	A	0.9523
1173	8.529	4.686	A	0.9523
1155	8.658	39.83	A	0.9523
1131	8.839	1.842	A	0.9523
1122	8.913	49.34	A	0.9523
1115	8.973	1.547	A	0.9523
1107	9.037	8.225	A	0.9523
1106	9.044	296.3	A	0.9523
1102	9.076	5.016	A	0.9523
1095	9.131	112.6	A	0.9523
1091	9.166	225.1	A	0.9523
1070	9.342	9.969	A	0.9523
1062	9.415	21.34	A	0.9563
1060	9.432	4.832	A	0.9563
1059	9.443	5.767	A	0.9563
1054	9.49	1.008	A	0.9563
1050	9.525	1.661	A	0.9563
1046	9.558	5.913	A	0.9563
1021	9.798	1.603	A	0.9563
1010	9.901	0.3658	A	0.9563
1002	9.984	104.8	A	0.9563
995.7	10.04	0.1194	A	0.9563
995	10.05	0.2899	A	0.9563
994	10.06	91.12	A	0.9563
992.7	10.07	0.8798	A	0.9563
991.8	10.08	8.664	A	0.9563
990.1	10.1	0.0111	A	0.9563
989.7	10.1	5.505	A	0.9563
989	10.11	0.4491	A	0.9563
984.8	10.15	0.0983	A	0.9563
979.8	10.21	0.1147	A	0.9563
949.1	10.54	1.789	A	0.9563
945.2	10.58	0.9467	A	0.9563
942.6	10.61	0.5894	A	0.9563
939	10.65	0.2654	A	0.9563
922.3	10.84	56.43	A	0.9563
907.6	11.02	0.6086	A	0.9563
899.6	11.12	0.5714	A	0.9563
894.7	11.18	0.4242	A	0.9563
874.8	11.43	56.54	A	0.9563
874.7	11.43	11.01	A	0.9563
870.4	11.49	12.63	A	0.9563
867.5	11.53	30.8	A	0.9563
866.2	11.54	11.02	A	0.9563
864.4	11.57	3.827	A	0.9563
861.8	11.6	1.02	A	0.9563
861.3	11.61	2.594	A	0.9563
856.9	11.67	2.412	A	0.9563
852.3	11.73	12.09	A	0.9563
846.3	11.82	42.08	A	0.9563
843.2	11.86	152.5	A	0.9563
832.4	12.01	12.11	A	0.9563
824.8	12.12	3.043	A	0.9563
807.8	12.38	1.82	A	0.9563
797.5	12.54	36.95	A	0.9563
785.7	12.73	88.23	A	0.9563
781.6	12.79	3.795	A	0.9563
769.7	12.99	0.0823	A	0.9563
767.8	13.02	10.27	A	0.9563
765.2	13.07	1.87	A	0.9563
759.4	13.17	41.43	A	0.9563
758.2	13.19	82.33	A	0.9563
756.7	13.22	89.61	A	0.9563
752.1	13.3	11.98	A	0.9563
751.5	13.31	27.34	A	0.9563
744.2	13.44	2.652	A	0.9563
736.7	13.57	39.03	A	0.9563
733.9	13.63	13.48	A	0.9563
729.9	13.7	1.887	A	0.9563
725.6	13.78	3.098	A	0.9563
719.6	13.9	105.8	A	0.9563
717	13.95	18.54	A	0.9563
709.5	14.09	7.918	A	0.9563
701.2	14.26	0.2165	A	0.9563
694.8	14.39	26.34	A	0.9563
693.5	14.42	0.9469	A	0.9563
689.8	14.5	1.862	A	0.9563
685.3	14.59	24.77	A	0.9563
678.5	14.74	0.4122	A	0.9563
668.2	14.96	20.97	A	0.9563
652.6	15.32	5.889	A	0.9563
650.1	15.38	0.9012	A	0.9563
641.5	15.59	6.609	A	0.9563
638.6	15.66	26.72	A	0.9563
633.6	15.78	0.6318	A	0.9563
631	15.85	9.254	A	0.9563
626	15.98	37.56	A	0.9563
624.5	16.01	9.098	A	0.9563
622.9	16.05	9.604	A	0.9563
612.1	16.34	0.9652	A	0.9563
591.8	16.9	26.4	A	0.9563
586.3	17.06	2.135	A	0.9563
582.1	17.18	0.7133	A	0.9563
573.8	17.43	13.58	A	0.9563
555.5	18	0.6989	A	0.9563
549.1	18.21	3.103	A	0.9563
547.7	18.26	26.36	A	0.9563
545	18.35	1.081	A	0.9563
534.3	18.72	0.3826	A	0.9563
526.2	19	18.35	A	0.9563
524.5	19.06	1.308	A	0.9563
519.9	19.24	0.251	A	0.9563
508.5	19.66	0.6671	A	0.9563
500.1	19.99	0.7964	A	0.9563
483.2	20.7	7.63	A	0.9563
477	20.97	0.616	A	0.9563
472.8	21.15	0.6497	A	0.9563
462.8	21.61	0.8789	A	0.9563
455.9	21.93	0.8044	A	0.9563
447.1	22.36	0.2659	A	0.9563
443.8	22.53	1.771	A	0.9563
435	22.99	0.1764	A	0.9563
434.5	23.01	2.9	A	0.9563
427.4	23.4	42.63	A	0.9563
424.3	23.57	11.78	A	0.9563
411.4	24.31	1.799	A	0.9563
404.3	24.73	1.34	A	0.9563
402.5	24.85	0.7459	A	0.9563
402	24.88	2.189	A	0.9563
391.4	25.55	0.6073	A	0.9563
367.3	27.23	0.6585	A	0.9563
351.3	28.46	0.5718	A	0.9563
339.9	29.42	5.2	A	0.9563
327.8	30.51	1.903	A	0.9563
315.1	31.74	1.52	A	0.9563
307.9	32.48	28.52	A	0.9563
301.1	33.21	0.7951	A	0.9563
300.3	33.3	48.35	A	0.9563
285.4	35.04	31.1	A	0.9563
270.7	36.95	0.1294	A	0.9563
263.6	37.94	3.226	A	0.9563
259.6	38.52	3.374	A	0.9563
242.6	41.21	8.672	A	0.9563
231	43.29	1.118	A	0.9563
206.6	48.41	0.5986	A	0.9563
200.3	49.92	0.6175	A	0.9563
187.6	53.31	0.2943	A	0.9563
175.8	56.9	1.197	A	0.9563
163.3	61.23	5.021	A	0.9563
150.1	66.62	1.067	A	0.9563
137.7	72.61	3.271	A	0.9563
136.6	73.22	2.904	A	0.9563
114.3	87.48	0.0915	A	0.9563
112.6	88.81	0.1822	A	0.9563
107.1	93.35	1.359	A	0.9563
97.88	102.2	1.037	A	0.9563
83.92	119.2	0.7189	A	0.9563
78.99	126.6	0.1875	A	0.9563
68.79	145.4	0.1148	A	0.9563
58.9	169.8	0.1413	A	0.9563
54.9	182.1	0.3733	A	0.9563
40.92	244.4	0.3045	A	0.9563
38.09	262.5	0.433	A	0.9563
31.99	312.6	0.0655	A	0.9563
21.11	473.7	0.0078	A	0.9563
9.566	1045	0.0087	A	0.9563
4.556	2195	0.0274	A	0.9563
2.977	3359	0.0125	A	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