NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3159	3.165	13.2	A	0.9595
3136	3.189	69.96	A	0.9595
3129	3.195	81.7	A	0.9595
3129	3.196	44.38	A	0.9595
3127	3.198	10.12	A	0.9595
3126	3.199	31.86	A	0.9595
3125	3.2	13.89	A	0.9595
3121	3.205	6.35	A	0.9595
3114	3.211	4.087	A	0.9595
3113	3.212	4.616	A	0.9595
3108	3.217	2.243	A	0.9595
3107	3.218	7.808	A	0.9595
3105	3.22	4.205	A	0.9595
3104	3.222	0.6985	A	0.9595
3102	3.224	1.599	A	0.9595
3101	3.225	10.94	A	0.9595
3097	3.229	4.105	A	0.9595
3086	3.241	24.6	A	0.9595
3082	3.244	23.69	A	0.9595
3081	3.246	27.02	A	0.9595
3081	3.246	15.78	A	0.9595
3079	3.248	5.175	A	0.9595
3078	3.249	9.986	A	0.9595
3073	3.254	0.3496	A	0.9595
1586	6.305	1.048	A	0.9523
1582	6.321	26.95	A	0.9523
1577	6.343	5.325	A	0.9523
1575	6.349	164.3	A	0.9523
1572	6.361	12.18	A	0.9523
1571	6.365	2.889	A	0.9523
1569	6.375	76.39	A	0.9523
1567	6.381	12.88	A	0.9523
1560	6.41	50.31	A	0.9523
1558	6.417	0.2925	A	0.9523
1556	6.426	5.616	A	0.9523
1553	6.438	377.4	A	0.9523
1548	6.46	635.1	A	0.9523
1540	6.492	92.28	A	0.9523
1536	6.509	22.78	A	0.9523
1525	6.555	9.049	A	0.9523
1522	6.571	9.957	A	0.9523
1519	6.581	14.97	A	0.9523
1508	6.633	58.91	A	0.9523
1499	6.672	1.427	A	0.9523
1498	6.676	10.28	A	0.9523
1493	6.699	20.87	A	0.9523
1486	6.729	0.1755	A	0.9523
1472	6.792	3.356	A	0.9523
1471	6.796	2.966	A	0.9523
1468	6.81	53.98	A	0.9523
1457	6.862	0.1392	A	0.9523
1451	6.893	24.68	A	0.9523
1449	6.9	15.27	A	0.9523
1441	6.939	36.25	A	0.9523
1435	6.97	24.18	A	0.9523
1429	6.997	34.73	A	0.9523
1418	7.054	59.68	A	0.9523
1416	7.064	26.6	A	0.9523
1411	7.089	10.72	A	0.9523
1405	7.119	10.18	A	0.9523
1404	7.122	38.58	A	0.9523
1396	7.165	21.97	A	0.9523
1391	7.187	5.487	A	0.9523
1390	7.197	2.371	A	0.9523
1380	7.249	26.07	A	0.9523
1374	7.277	12.71	A	0.9523
1367	7.314	43.82	A	0.9523
1356	7.374	7.264	A	0.9523
1354	7.384	2.49	A	0.9523
1350	7.408	12.4	A	0.9523
1347	7.422	19.99	A	0.9523
1340	7.461	25.53	A	0.9523
1338	7.471	8.149	A	0.9523
1330	7.519	7.37	A	0.9523
1328	7.53	41.49	A	0.9523
1325	7.548	22.29	A	0.9523
1323	7.561	20.69	A	0.9523
1322	7.567	17.36	A	0.9523
1318	7.585	78.98	A	0.9523
1317	7.594	126.9	A	0.9523
1313	7.614	22.15	A	0.9523
1310	7.636	75.87	A	0.9523
1302	7.681	13.97	A	0.9523
1297	7.708	123.4	A	0.9523
1296	7.715	131.4	A	0.9523
1291	7.743	170.2	A	0.9523
1286	7.775	196.8	A	0.9523
1277	7.833	296.1	A	0.9523
1267	7.89	214.3	A	0.9523
1266	7.897	149.7	A	0.9523
1263	7.92	100.7	A	0.9523
1254	7.976	20.04	A	0.9523
1246	8.025	23.59	A	0.9523
1243	8.046	457.3	A	0.9523
1234	8.103	50.78	A	0.9523
1228	8.14	110.9	A	0.9523
1225	8.164	12.64	A	0.9523
1222	8.184	38.23	A	0.9523
1218	8.213	52.31	A	0.9523
1214	8.24	7.607	A	0.9523
1200	8.335	43.85	A	0.9523
1192	8.387	6.591	A	0.9523
1188	8.415	5.455	A	0.9523
1182	8.46	0.5187	A	0.9523
1179	8.484	6.954	A	0.9523
1173	8.524	0.1918	A	0.9523
1148	8.711	3.179	A	0.9523
1138	8.785	16.41	A	0.9523
1133	8.824	16.78	A	0.9523
1127	8.877	12.25	A	0.9523
1120	8.929	118.5	A	0.9523
1118	8.946	159.5	A	0.9523
1102	9.077	5.958	A	0.9523
1098	9.107	2.734	A	0.9523
1097	9.116	1.911	A	0.9523
1086	9.207	19.73	A	0.9523
1080	9.259	22.48	A	0.9523
1076	9.295	24.32	A	0.9523
1063	9.41	470.7	A	0.9523
1062	9.414	5.893	A	0.9563
1050	9.527	310.2	A	0.9563
1045	9.568	115.7	A	0.9563
1007	9.927	0.8588	A	0.9563
996	10.04	7.511	A	0.9563
995.3	10.05	0.8658	A	0.9563
991.8	10.08	1.141	A	0.9563
989.6	10.1	0.2496	A	0.9563
988.7	10.11	0.5808	A	0.9563
984.8	10.15	0.0366	A	0.9563
983.4	10.17	0.0227	A	0.9563
981.3	10.19	0.0579	A	0.9563
972.1	10.29	44.14	A	0.9563
960	10.42	0.3395	A	0.9563
958.3	10.44	0.0153	A	0.9563
943.8	10.6	0.9789	A	0.9563
940.1	10.64	27.85	A	0.9563
930.5	10.75	14.99	A	0.9563
905.8	11.04	0.0906	A	0.9563
902.6	11.08	0.0782	A	0.9563
900.2	11.11	0.0563	A	0.9563
892.7	11.2	0.7999	A	0.9563
892	11.21	0.2229	A	0.9563
890.1	11.23	113.7	A	0.9563
883.3	11.32	48.71	A	0.9563
872.3	11.46	0.5794	A	0.9563
867.3	11.53	10.92	A	0.9563
860.9	11.62	0.0895	A	0.9563
857.9	11.66	6.97	A	0.9563
843.3	11.86	19.82	A	0.9563
834.1	11.99	0.4439	A	0.9563
832.6	12.01	1.215	A	0.9563
830.7	12.04	0.9657	A	0.9563
829.8	12.05	1.711	A	0.9563
823.6	12.14	22.01	A	0.9563
815.3	12.27	0.2504	A	0.9563
813.5	12.29	5.547	A	0.9563
804.5	12.43	6.191	A	0.9563
794.8	12.58	8.207	A	0.9563
786.5	12.71	167.2	A	0.9563
783.3	12.77	6.522	A	0.9563
776	12.89	52.67	A	0.9563
766.1	13.05	8.252	A	0.9563
762.6	13.11	0.6991	A	0.9563
760.4	13.15	59.15	A	0.9563
756.3	13.22	0.4224	A	0.9563
752.8	13.28	0.6702	A	0.9563
750.3	13.33	1.333	A	0.9563
746.7	13.39	4.511	A	0.9563
738.3	13.55	12.8	A	0.9563
735.8	13.59	0.1559	A	0.9563
733.7	13.63	3.343	A	0.9563
731.1	13.68	3.721	A	0.9563
728.2	13.73	7.613	A	0.9563
718.5	13.92	1.845	A	0.9563
716.2	13.96	4.598	A	0.9563
706.9	14.15	5.036	A	0.9563
701.6	14.25	3.341	A	0.9563
698.2	14.32	2.645	A	0.9563
690.3	14.49	0.3302	A	0.9563
686.5	14.57	1.768	A	0.9563
683.6	14.63	6.369	A	0.9563
669.1	14.95	0.8263	A	0.9563
668.3	14.96	0.9383	A	0.9563
660.7	15.14	0.0065	A	0.9563
657.1	15.22	8.726	A	0.9563
645.8	15.49	5.673	A	0.9563
645	15.5	40.95	A	0.9563
633.9	15.78	0.099	A	0.9563
626.9	15.95	0.1642	A	0.9563
623.9	16.03	4.541	A	0.9563
620.2	16.12	3.264	A	0.9563
617.6	16.19	22.05	A	0.9563
609.8	16.4	0.1936	A	0.9563
597.7	16.73	0.1516	A	0.9563
595.8	16.79	0.4257	A	0.9563
593.1	16.86	0.46	A	0.9563
586.6	17.05	0.5268	A	0.9563
580.8	17.22	5.942	A	0.9563
575.2	17.39	3.387	A	0.9563
572.2	17.48	0.0669	A	0.9563
566.6	17.65	0.5064	A	0.9563
564.8	17.71	0.1962	A	0.9563
555.3	18.01	1.596	A	0.9563
546.7	18.29	0.0241	A	0.9563
537.8	18.59	1.677	A	0.9563
536.6	18.64	13.49	A	0.9563
528.6	18.92	2.188	A	0.9563
526.7	18.99	4.202	A	0.9563
525.6	19.02	1.026	A	0.9563
509.5	19.63	0.294	A	0.9563
499	20.04	2.862	A	0.9563
491.3	20.35	9.573	A	0.9563
487.8	20.5	1.46	A	0.9563
482.2	20.74	0.3153	A	0.9563
476.4	20.99	0.4105	A	0.9563
468.1	21.36	0.2294	A	0.9563
466.1	21.45	0.6733	A	0.9563
459.2	21.78	0.0369	A	0.9563
454.5	22	2.282	A	0.9563
451.4	22.15	3.586	A	0.9563
446.4	22.4	17.99	A	0.9563
413.8	24.17	0.1073	A	0.9563
396.4	25.23	0.1819	A	0.9563
393.5	25.42	0.5323	A	0.9563
384.1	26.04	0.0802	A	0.9563
378.6	26.41	0.2054	A	0.9563
375	26.67	1.511	A	0.9563
365.1	27.39	0.3256	A	0.9563
356.6	28.04	2.497	A	0.9563
337.7	29.62	0.6144	A	0.9563
337.3	29.65	0.0939	A	0.9563
330	30.31	0.3158	A	0.9563
329.7	30.33	1.807	A	0.9563
316.1	31.63	9.656	A	0.9563
302.9	33.02	0.2028	A	0.9563
295.9	33.79	1.168	A	0.9563
292.8	34.16	0.5202	A	0.9563
284.5	35.15	1.308	A	0.9563
272.9	36.64	0.1813	A	0.9563
267.9	37.33	0.166	A	0.9563
258.7	38.66	0.0211	A	0.9563
253.2	39.49	2.231	A	0.9563
219.6	45.54	0.8869	A	0.9563
212.7	47.01	0.4553	A	0.9563
207.8	48.13	7.307	A	0.9563
194.4	51.45	6.771	A	0.9563
189.6	52.75	11.2	A	0.9563
187.6	53.32	28.16	A	0.9563
164.1	60.93	0.8309	A	0.9563
144.6	69.14	0.4359	A	0.9563
133.6	74.83	0.2758	A	0.9563
122.1	81.92	0.021	A	0.9563
119	84.03	0.3094	A	0.9563
111	90.05	0.2008	A	0.9563
108.1	92.48	0.0192	A	0.9563
99.18	100.8	0.1145	A	0.9563
88.68	112.8	0.2924	A	0.9563
68.56	145.9	1.26	A	0.9563
47.63	210	1.582	A	0.9563
30.23	330.8	0.0573	A	0.9563
27.87	358.8	0.1144	A	0.9563
13.11	762.8	0.0054	A	0.9563
7.788	1284	0.0009	A	0.9563
5.357	1867	0.0006	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