NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.177	10.78	A	0.9595
3138	3.186	18.65	A	0.9595
3127	3.198	19.71	A	0.9595
3117	3.208	15.15	A	0.9595
3117	3.208	93.94	A	0.9595
3115	3.21	10.41	A	0.9595
3115	3.211	84.67	A	0.9595
3113	3.213	34.45	A	0.9595
3113	3.213	19	A	0.9595
3101	3.225	17.34	A	0.9595
3100	3.226	3.025	A	0.9595
3098	3.228	4.792	A	0.9595
3098	3.228	5.575	A	0.9595
3096	3.23	0.9014	A	0.9595
3095	3.231	7.738	A	0.9595
3093	3.233	16.26	A	0.9595
3092	3.234	0.0023	A	0.9595
3091	3.235	0.2359	A	0.9595
3085	3.241	7.545	A	0.9595
3075	3.252	33.87	A	0.9595
3074	3.253	53.33	A	0.9595
3065	3.263	41.92	A	0.9595
3064	3.263	36.87	A	0.9595
3064	3.264	24.72	A	0.9595
3063	3.265	7.376	A	0.9595
3063	3.265	0.5011	A	0.9595
3059	3.269	0.6823	A	0.9595
3059	3.269	0.9255	A	0.9595
1590	6.29	0.4675	A	0.9523
1589	6.295	0.6638	A	0.9523
1588	6.296	0.4863	A	0.9523
1579	6.331	0.2232	A	0.9523
1579	6.335	5.997	A	0.9523
1578	6.338	12.99	A	0.9523
1575	6.35	21.05	A	0.9523
1574	6.352	2.045	A	0.9523
1574	6.353	0.9281	A	0.9523
1572	6.361	2.647	A	0.9523
1567	6.383	11.48	A	0.9523
1566	6.387	5.344	A	0.9523
1562	6.403	6.086	A	0.9523
1559	6.414	2.091	A	0.9523
1556	6.429	0.7375	A	0.9523
1551	6.446	1.008	A	0.9523
1536	6.51	10.53	A	0.9523
1527	6.55	6.849	A	0.9523
1520	6.579	4.427	A	0.9523
1499	6.669	1.376	A	0.9523
1490	6.711	3.439	A	0.9523
1482	6.748	29.06	A	0.9523
1480	6.756	1.073	A	0.9523
1479	6.76	5.584	A	0.9523
1472	6.795	13.32	A	0.9523
1468	6.812	3.954	A	0.9523
1464	6.828	16.45	A	0.9523
1459	6.852	2.223	A	0.9523
1451	6.894	5.488	A	0.9523
1442	6.935	38.01	A	0.9523
1441	6.938	6.767	A	0.9523
1432	6.984	64.26	A	0.9523
1420	7.044	4.326	A	0.9523
1407	7.107	11.67	A	0.9523
1402	7.134	2.257	A	0.9523
1382	7.235	5.745	A	0.9523
1381	7.241	60.39	A	0.9523
1380	7.248	3.806	A	0.9523
1364	7.332	33.24	A	0.9523
1361	7.345	8.989	A	0.9523
1347	7.425	1.051	A	0.9523
1343	7.445	0.2917	A	0.9523
1337	7.477	4.209	A	0.9523
1333	7.5	0.2044	A	0.9523
1328	7.529	0.0466	A	0.9523
1322	7.565	0.4433	A	0.9523
1320	7.575	0.1084	A	0.9523
1317	7.591	0.2444	A	0.9523
1313	7.614	0.2053	A	0.9523
1312	7.62	1.288	A	0.9523
1311	7.629	1.812	A	0.9523
1306	7.657	0.49	A	0.9523
1301	7.687	6.05	A	0.9523
1297	7.708	2.391	A	0.9523
1295	7.722	0.0191	A	0.9523
1290	7.752	0.1092	A	0.9523
1283	7.794	1.73	A	0.9523
1278	7.824	0.9286	A	0.9523
1271	7.87	0.8763	A	0.9523
1267	7.894	8.939	A	0.9523
1265	7.904	5.184	A	0.9523
1259	7.943	0.7229	A	0.9523
1255	7.97	0.3095	A	0.9523
1249	8.007	7.423	A	0.9523
1240	8.066	1.092	A	0.9523
1238	8.077	3.305	A	0.9523
1226	8.155	0.1364	A	0.9523
1223	8.177	1.974	A	0.9523
1218	8.213	0.3843	A	0.9523
1214	8.237	0.7106	A	0.9523
1210	8.267	3.03	A	0.9523
1201	8.326	0.4911	A	0.9523
1198	8.347	0.2031	A	0.9523
1184	8.446	1.514	A	0.9523
1181	8.467	0.7657	A	0.9523
1170	8.544	0.483	A	0.9523
1163	8.6	0.6441	A	0.9523
1153	8.67	1.464	A	0.9523
1143	8.746	0.4732	A	0.9523
1124	8.896	1.52	A	0.9523
1118	8.943	4.356	A	0.9523
1114	8.98	2.174	A	0.9523
1111	9.004	2.304	A	0.9523
1106	9.042	0.9966	A	0.9523
1102	9.075	0.0604	A	0.9523
1097	9.112	0.0712	A	0.9523
1093	9.151	0.2819	A	0.9523
1077	9.288	2.716	A	0.9523
1073	9.321	0.0996	A	0.9523
1064	9.395	0.2953	A	0.9523
1055	9.477	7.215	A	0.9563
1052	9.503	3.943	A	0.9563
1039	9.628	0.621	A	0.9563
1020	9.808	0.054	A	0.9563
1011	9.896	0.2367	A	0.9563
1002	9.976	0.2579	A	0.9563
997.2	10.03	1.604	A	0.9563
994.9	10.05	0.5275	A	0.9563
982.2	10.18	0.02	A	0.9563
981.4	10.19	0.0194	A	0.9563
972.6	10.28	0.8997	A	0.9563
970.8	10.3	0.7003	A	0.9563
967.5	10.34	0.014	A	0.9563
964.2	10.37	0.0224	A	0.9563
963.3	10.38	0.1182	A	0.9563
945.1	10.58	0.0895	A	0.9563
941.5	10.62	0.1078	A	0.9563
935.4	10.69	1.109	A	0.9563
931.1	10.74	0.7277	A	0.9563
894.3	11.18	0.2134	A	0.9563
891.7	11.21	0.2894	A	0.9563
887	11.27	0.2383	A	0.9563
881.6	11.34	1.005	A	0.9563
879.7	11.37	0.4196	A	0.9563
875.8	11.42	0.4228	A	0.9563
873.1	11.45	1.376	A	0.9563
866.4	11.54	1.553	A	0.9563
860.7	11.62	24.81	A	0.9563
857.2	11.67	0.8244	A	0.9563
856.5	11.68	0.0789	A	0.9563
855.5	11.69	0.2155	A	0.9563
847.9	11.79	7.44	A	0.9563
838	11.93	0.7665	A	0.9563
834.9	11.98	1.372	A	0.9563
824.1	12.14	1.952	A	0.9563
821.4	12.17	0.6347	A	0.9563
816	12.25	7.535	A	0.9563
806.5	12.4	0.1755	A	0.9563
804.5	12.43	0.1335	A	0.9563
795.4	12.57	2.357	A	0.9563
790.1	12.66	57.07	A	0.9563
783.6	12.76	50.2	A	0.9563
776	12.89	39.96	A	0.9563
767.8	13.02	0.9235	A	0.9563
757	13.21	9.053	A	0.9563
756.4	13.22	56.11	A	0.9563
752.7	13.29	52.01	A	0.9563
752.5	13.29	45.55	A	0.9563
748.5	13.36	17.41	A	0.9563
742.5	13.47	26.85	A	0.9563
740.7	13.5	3.171	A	0.9563
734.8	13.61	3.745	A	0.9563
733.4	13.63	1.652	A	0.9563
733.3	13.64	0.9248	A	0.9563
726.3	13.77	0.0523	A	0.9563
710.8	14.07	0.9474	A	0.9563
708.5	14.11	1.641	A	0.9563
702.3	14.24	1.584	A	0.9563
694	14.41	0.2837	A	0.9563
691.7	14.46	0.3745	A	0.9563
687.4	14.55	0.3571	A	0.9563
676.2	14.79	0.558	A	0.9563
659.9	15.15	0.6495	A	0.9563
652.5	15.33	1.548	A	0.9563
652	15.34	1.113	A	0.9563
638	15.67	0.4446	A	0.9563
634.1	15.77	9.117	A	0.9563
631.3	15.84	2.041	A	0.9563
630.1	15.87	3.42	A	0.9563
627	15.95	3.637	A	0.9563
622	16.08	1.171	A	0.9563
620	16.13	0.2718	A	0.9563
610.9	16.37	0.0377	A	0.9563
600.6	16.65	0.5544	A	0.9563
591.4	16.91	0.0864	A	0.9563
586.6	17.05	0.1471	A	0.9563
577.4	17.32	0.6492	A	0.9563
572.5	17.47	4.046	A	0.9563
555.3	18.01	3.163	A	0.9563
552.8	18.09	8.223	A	0.9563
550.8	18.15	0.9876	A	0.9563
535	18.69	0.4791	A	0.9563
532.2	18.79	5.148	A	0.9563
527.9	18.94	0.321	A	0.9563
523.3	19.11	0.5182	A	0.9563
517.6	19.32	3.534	A	0.9563
505.8	19.77	5.764	A	0.9563
490.1	20.4	0.0899	A	0.9563
486.6	20.55	1.194	A	0.9563
476.4	20.99	0.1065	A	0.9563
475.5	21.03	0.4089	A	0.9563
472.9	21.15	0.5572	A	0.9563
468.3	21.35	0.1264	A	0.9563
461.4	21.67	0.6809	A	0.9563
459.9	21.74	0.5102	A	0.9563
441.1	22.67	2.271	A	0.9563
439.9	22.73	0.3339	A	0.9563
436.4	22.92	0.0864	A	0.9563
422.2	23.69	1.301	A	0.9563
412.6	24.24	0.1868	A	0.9563
408.9	24.45	0.2731	A	0.9563
402.9	24.82	0.9717	A	0.9563
370.8	26.97	0.245	A	0.9563
364.2	27.46	1.025	A	0.9563
341.5	29.29	0.0202	A	0.9563
329.9	30.32	0.0793	A	0.9563
326.3	30.65	0.5042	A	0.9563
318.2	31.42	0.1288	A	0.9563
309.4	32.32	0.2055	A	0.9563
307	32.58	0.5349	A	0.9563
305.8	32.7	0.3509	A	0.9563
304	32.89	0.3701	A	0.9563
302.3	33.08	0.1259	A	0.9563
296.1	33.77	0.1097	A	0.9563
289.5	34.54	0.1378	A	0.9563
265.7	37.64	0.1943	A	0.9563
252.5	39.6	0.251	A	0.9563
225.8	44.29	0.018	A	0.9563
210	47.62	0.2071	A	0.9563
201.6	49.6	0.1568	A	0.9563
182.2	54.87	0.0466	A	0.9563
179.8	55.62	0.6445	A	0.9563
157.1	63.67	0.0615	A	0.9563
140.3	71.26	1.08	A	0.9563
124.8	80.11	0.1348	A	0.9563
119.7	83.51	0.3237	A	0.9563
111.3	89.82	0.0156	A	0.9563
110.6	90.43	0.021	A	0.9563
107.1	93.39	0.203	A	0.9563
105	95.26	2.132	A	0.9563
89.24	112.1	0.2027	A	0.9563
72.83	137.3	0.1448	A	0.9563
66.22	151	0.062	A	0.9563
48.16	207.6	0.2244	A	0.9563
43.16	231.7	0.1838	A	0.9563
27.1	369	0.0496	A	0.9563
17.53	570.6	0.0074	A	0.9563
11.75	851	0.0024	A	0.9563
6.202	1612	0.0063	A	0.9563
5.923	1688	0.0002	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