NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3137	3.187	27.08	A	0.9595
3135	3.19	15.31	A	0.9595
3126	3.199	45.53	A	0.9595
3114	3.211	1.065	A	0.9595
3105	3.22	95.7	A	0.9595
3100	3.225	134.1	A	0.9595
3100	3.226	100.3	A	0.9595
3096	3.23	57.13	A	0.9595
3094	3.232	8.264	A	0.9595
3093	3.233	30.81	A	0.9595
3092	3.234	5.863	A	0.9595
3088	3.238	29.5	A	0.9595
3087	3.24	26.62	A	0.9595
3085	3.242	42.97	A	0.9595
3081	3.245	3.759	A	0.9595
3080	3.246	2.002	A	0.9595
3079	3.248	0.5901	A	0.9595
3066	3.261	0.3691	A	0.9595
3065	3.263	78.23	A	0.9595
3061	3.267	65.39	A	0.9595
3060	3.268	92.42	A	0.9595
3057	3.271	95.13	A	0.9595
3047	3.282	4.318	A	0.9595
3045	3.285	38.6	A	0.9595
3044	3.285	18.61	A	0.9595
3041	3.288	4.994	A	0.9595
3040	3.29	91.03	A	0.9595
3038	3.291	19.33	A	0.9595
1587	6.301	12.11	A	0.9523
1583	6.316	1.55	A	0.9523
1580	6.328	1.756	A	0.9523
1577	6.34	54.71	A	0.9523
1572	6.362	70.06	A	0.9523
1567	6.38	759.1	A	0.9523
1565	6.391	8.451	A	0.9523
1555	6.432	214.3	A	0.9523
1550	6.453	17.64	A	0.9523
1548	6.46	23.29	A	0.9523
1542	6.486	92.29	A	0.9523
1541	6.491	647.9	A	0.9523
1537	6.505	297.2	A	0.9523
1528	6.546	80.78	A	0.9523
1518	6.588	868.4	A	0.9523
1515	6.6	197.7	A	0.9523
1504	6.647	168.6	A	0.9523
1497	6.678	47.37	A	0.9523
1490	6.713	27.81	A	0.9523
1485	6.735	39.85	A	0.9523
1483	6.745	21.97	A	0.9523
1476	6.774	128.8	A	0.9523
1468	6.813	8.274	A	0.9523
1461	6.844	21.58	A	0.9523
1458	6.861	1.261	A	0.9523
1449	6.899	98.33	A	0.9523
1445	6.92	55.27	A	0.9523
1442	6.937	119.9	A	0.9523
1440	6.944	20.66	A	0.9523
1431	6.988	283.8	A	0.9523
1430	6.994	81.09	A	0.9523
1419	7.046	356.5	A	0.9523
1417	7.059	435.8	A	0.9523
1410	7.093	136.4	A	0.9523
1394	7.176	14.03	A	0.9523
1388	7.203	127	A	0.9523
1383	7.23	38.86	A	0.9523
1369	7.307	100.3	A	0.9523
1358	7.366	30.51	A	0.9523
1352	7.398	78.49	A	0.9523
1349	7.414	29.4	A	0.9523
1340	7.461	116.3	A	0.9523
1331	7.512	63.85	A	0.9523
1330	7.521	53.31	A	0.9523
1326	7.539	83.32	A	0.9523
1319	7.581	26.87	A	0.9523
1316	7.6	70.22	A	0.9523
1312	7.621	6.847	A	0.9523
1310	7.635	101.7	A	0.9523
1308	7.647	26.11	A	0.9523
1304	7.666	277.3	A	0.9523
1303	7.675	9.046	A	0.9523
1293	7.732	722.2	A	0.9523
1291	7.746	742.3	A	0.9523
1288	7.765	211.3	A	0.9523
1284	7.79	20.14	A	0.9523
1279	7.817	47.84	A	0.9523
1272	7.862	26.67	A	0.9523
1267	7.893	746.5	A	0.9523
1263	7.919	393.5	A	0.9523
1250	8.001	16.02	A	0.9523
1240	8.063	3.195	A	0.9523
1238	8.076	62.77	A	0.9523
1237	8.087	154.9	A	0.9523
1230	8.129	541.1	A	0.9523
1223	8.174	690	A	0.9523
1222	8.185	869.3	A	0.9523
1211	8.261	0.8795	A	0.9523
1205	8.302	782.8	A	0.9523
1193	8.384	59.06	A	0.9523
1190	8.405	677.8	A	0.9523
1183	8.452	150	A	0.9523
1181	8.468	47.79	A	0.9523
1178	8.486	1.831	A	0.9523
1172	8.531	60.61	A	0.9523
1170	8.545	64	A	0.9523
1168	8.564	101	A	0.9523
1160	8.62	168.2	A	0.9523
1126	8.884	18.02	A	0.9523
1123	8.906	1.244	A	0.9523
1114	8.979	14.87	A	0.9523
1108	9.023	3.581	A	0.9523
1102	9.077	65.51	A	0.9523
1096	9.121	8.75	A	0.9523
1087	9.2	0.749	A	0.9523
1077	9.287	20.22	A	0.9523
1069	9.354	2.323	A	0.9523
1059	9.441	39.78	A	0.9563
1058	9.453	37.67	A	0.9563
1053	9.495	11.83	A	0.9563
1049	9.531	79.45	A	0.9563
1040	9.614	56.57	A	0.9563
1034	9.676	72	A	0.9563
1021	9.79	24.61	A	0.9563
1007	9.931	0.7801	A	0.9563
997	10.03	84.23	A	0.9563
989.7	10.1	34.55	A	0.9563
987.2	10.13	43.43	A	0.9563
969	10.32	0.0292	A	0.9563
962.2	10.39	0.0198	A	0.9563
962.1	10.39	0.0333	A	0.9563
957.2	10.45	0.003	A	0.9563
944.2	10.59	1.514	A	0.9563
942.6	10.61	0.6389	A	0.9563
928.9	10.77	3.05	A	0.9563
928.9	10.77	3.034	A	0.9563
922.5	10.84	1.933	A	0.9563
921.4	10.85	0.1494	A	0.9563
915	10.93	0.1307	A	0.9563
907.7	11.02	0.3873	A	0.9563
903.5	11.07	17.55	A	0.9563
887.4	11.27	88.2	A	0.9563
869.7	11.5	27.25	A	0.9563
864.5	11.57	4.923	A	0.9563
859.3	11.64	2.111	A	0.9563
852.9	11.72	1.329	A	0.9563
851.7	11.74	16.05	A	0.9563
846.6	11.81	0.4005	A	0.9563
842.1	11.87	3.984	A	0.9563
839.8	11.91	0.1804	A	0.9563
837.5	11.94	1.988	A	0.9563
830.4	12.04	0.8603	A	0.9563
825.4	12.12	6.513	A	0.9563
810.2	12.34	1.258	A	0.9563
807.8	12.38	24.17	A	0.9563
804.4	12.43	2.638	A	0.9563
793.5	12.6	5.587	A	0.9563
790.4	12.65	3.808	A	0.9563
783	12.77	1.518	A	0.9563
776.9	12.87	51.4	A	0.9563
769	13	16.65	A	0.9563
766.3	13.05	0.9802	A	0.9563
762.4	13.12	5.018	A	0.9563
753.8	13.27	25.35	A	0.9563
752.8	13.28	15.04	A	0.9563
750.7	13.32	4.542	A	0.9563
748.6	13.36	2.673	A	0.9563
746.8	13.39	140.2	A	0.9563
740.6	13.5	5.723	A	0.9563
740.3	13.51	59.51	A	0.9563
729.8	13.7	9.933	A	0.9563
728.6	13.73	1.577	A	0.9563
718.3	13.92	1.551	A	0.9563
713.7	14.01	22.59	A	0.9563
712.2	14.04	20.7	A	0.9563
708	14.12	6.507	A	0.9563
701.5	14.26	0.9498	A	0.9563
700	14.29	0.6882	A	0.9563
695.9	14.37	2.368	A	0.9563
682	14.66	16.85	A	0.9563
672.1	14.88	5.315	A	0.9563
665.2	15.03	0.9859	A	0.9563
661.4	15.12	4.813	A	0.9563
657.3	15.21	3.647	A	0.9563
651.3	15.35	5.256	A	0.9563
648.7	15.41	0.6281	A	0.9563
637.3	15.69	19.46	A	0.9563
630.6	15.86	8.639	A	0.9563
625.8	15.98	4.987	A	0.9563
619.5	16.14	11.79	A	0.9563
617	16.21	0.6655	A	0.9563
615.7	16.24	4.742	A	0.9563
603.1	16.58	6.694	A	0.9563
601.1	16.64	0.3549	A	0.9563
589.1	16.97	4.936	A	0.9563
583.2	17.15	0.7754	A	0.9563
571	17.51	0.5269	A	0.9563
562.3	17.78	3.631	A	0.9563
558.1	17.92	0.5285	A	0.9563
554.9	18.02	1.971	A	0.9563
547.1	18.28	15.36	A	0.9563
540	18.52	1.159	A	0.9563
536.6	18.64	0.1413	A	0.9563
531.1	18.83	0.7572	A	0.9563
522.7	19.13	21.74	A	0.9563
521	19.19	2.37	A	0.9563
515.9	19.38	0.1031	A	0.9563
506.7	19.73	1.069	A	0.9563
478	20.92	5.061	A	0.9563
476.5	20.99	10.15	A	0.9563
473.7	21.11	0.3342	A	0.9563
471.9	21.19	0.5906	A	0.9563
452.3	22.11	2.494	A	0.9563
448.3	22.31	20.8	A	0.9563
443.3	22.56	3.293	A	0.9563
436.3	22.92	0.1097	A	0.9563
434.4	23.02	0.1642	A	0.9563
429.8	23.27	2.326	A	0.9563
424.1	23.58	0.4295	A	0.9563
404.9	24.7	2.154	A	0.9563
401.4	24.92	11.51	A	0.9563
398.4	25.1	1.54	A	0.9563
381.3	26.23	0.6652	A	0.9563
371.2	26.94	0.2371	A	0.9563
366.9	27.26	0.0183	A	0.9563
349	28.65	4.861	A	0.9563
320.2	31.23	1.045	A	0.9563
315.1	31.73	10.04	A	0.9563
312.7	31.98	1.675	A	0.9563
296.4	33.74	4.9	A	0.9563
287.3	34.81	4.232	A	0.9563
285	35.09	15.58	A	0.9563
278.1	35.96	0.2012	A	0.9563
273.4	36.57	6.979	A	0.9563
270.4	36.99	0.9828	A	0.9563
240.8	41.53	11.61	A	0.9563
237	42.2	1.093	A	0.9563
223.9	44.67	5.425	A	0.9563
203.4	49.16	0.1634	A	0.9563
180.7	55.34	0.1011	A	0.9563
163.3	61.22	1.112	A	0.9563
157.7	63.41	0.0945	A	0.9563
151.5	66.01	0.2651	A	0.9563
145.6	68.68	0.1855	A	0.9563
133.8	74.73	0.0384	A	0.9563
132.5	75.48	3.555	A	0.9563
126.1	79.28	0.1538	A	0.9563
116.6	85.74	0.339	A	0.9563
86.16	116.1	0.1832	A	0.9563
81.45	122.8	0.3905	A	0.9563
71.97	138.9	0.0213	A	0.9563
70.55	141.7	0.1327	A	0.9563
58.33	171.4	0.0596	A	0.9563
54.4	183.8	0.0975	A	0.9563
47.09	212.4	0.2753	A	0.9563
37.98	263.3	0.0816	A	0.9563
27.53	363.3	0.0105	A	0.9563
12.55	797.1	0.0015	A	0.9563
8.245	1213	0.0026	A	0.9563
6.343	1577	0.007	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