NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3139	3.186	0.9301	A	0.9595
3138	3.186	0.8086	A	0.9595
3136	3.188	54.35	A	0.9595
3136	3.189	9.7	A	0.9595
3117	3.208	42.55	A	0.9595
3115	3.211	37.32	A	0.9595
3113	3.213	37.52	A	0.9595
3112	3.214	58.52	A	0.9595
3104	3.222	0.7479	A	0.9595
3103	3.223	10.05	A	0.9595
3100	3.225	12.84	A	0.9595
3099	3.227	32.7	A	0.9595
3098	3.228	25.88	A	0.9595
3097	3.229	24.76	A	0.9595
3095	3.231	17.16	A	0.9595
3094	3.232	5.644	A	0.9595
3093	3.233	5.067	A	0.9595
3092	3.234	0.6455	A	0.9595
3091	3.236	4.229	A	0.9595
3085	3.241	7.058	A	0.9595
3075	3.252	39.66	A	0.9595
3074	3.253	50.32	A	0.9595
3073	3.254	37.49	A	0.9595
3064	3.263	34.56	A	0.9595
3064	3.264	1.236	A	0.9595
3063	3.264	28.02	A	0.9595
3063	3.265	9.293	A	0.9595
3059	3.269	1.056	A	0.9595
3059	3.269	0.8439	A	0.9595
3058	3.27	0.6219	A	0.9595
1594	6.274	0.0584	A	0.9523
1589	6.292	0.7023	A	0.9523
1589	6.295	0.5126	A	0.9523
1585	6.308	0.1512	A	0.9523
1584	6.315	1.384	A	0.9523
1579	6.335	2.226	A	0.9523
1577	6.34	8.56	A	0.9523
1577	6.343	1.676	A	0.9523
1574	6.355	5.777	A	0.9523
1572	6.361	11.88	A	0.9523
1566	6.386	6.095	A	0.9523
1564	6.395	0.4075	A	0.9523
1559	6.414	3.543	A	0.9523
1556	6.428	0.2026	A	0.9523
1555	6.432	16.29	A	0.9523
1550	6.451	9.559	A	0.9523
1547	6.464	6.751	A	0.9523
1529	6.54	2.25	A	0.9523
1518	6.588	6.583	A	0.9523
1501	6.66	20.44	A	0.9523
1490	6.71	2.817	A	0.9523
1486	6.732	18.57	A	0.9523
1484	6.74	2.203	A	0.9523
1483	6.744	0.9146	A	0.9523
1475	6.781	12.28	A	0.9523
1472	6.793	10.7	A	0.9523
1466	6.821	18.38	A	0.9523
1455	6.874	2.257	A	0.9523
1449	6.901	17.89	A	0.9523
1444	6.923	14.85	A	0.9523
1440	6.943	24.69	A	0.9523
1434	6.973	0.1226	A	0.9523
1429	6.996	131.2	A	0.9523
1422	7.03	68.26	A	0.9523
1417	7.057	12.09	A	0.9523
1393	7.178	5.058	A	0.9523
1391	7.188	13.43	A	0.9523
1379	7.254	0.5754	A	0.9523
1367	7.314	6.993	A	0.9523
1360	7.353	25.84	A	0.9523
1342	7.454	1.568	A	0.9523
1334	7.496	0.3467	A	0.9523
1329	7.524	0.9796	A	0.9523
1328	7.528	0.9991	A	0.9523
1325	7.549	0.3865	A	0.9523
1320	7.573	0.0834	A	0.9523
1318	7.586	0.5562	A	0.9523
1314	7.61	0.1443	A	0.9523
1312	7.621	1.422	A	0.9523
1311	7.629	0.219	A	0.9523
1310	7.635	0.6894	A	0.9523
1307	7.654	0.2626	A	0.9523
1302	7.681	0.0806	A	0.9523
1300	7.691	1.002	A	0.9523
1293	7.733	0.6971	A	0.9523
1292	7.737	9.045	A	0.9523
1287	7.771	2.94	A	0.9523
1283	7.797	0.1841	A	0.9523
1274	7.852	0.4334	A	0.9523
1268	7.884	4.324	A	0.9523
1264	7.91	1.562	A	0.9523
1257	7.956	3.182	A	0.9523
1255	7.966	0.5597	A	0.9523
1245	8.029	7.97	A	0.9523
1241	8.056	2.437	A	0.9523
1239	8.07	0.8323	A	0.9523
1237	8.083	5.844	A	0.9523
1225	8.161	1.976	A	0.9523
1223	8.177	2.236	A	0.9523
1213	8.242	1.698	A	0.9523
1206	8.294	3.887	A	0.9523
1203	8.316	0.8772	A	0.9523
1196	8.36	5.325	A	0.9523
1195	8.367	0.1134	A	0.9523
1186	8.431	4.92	A	0.9523
1181	8.467	0.6722	A	0.9523
1178	8.487	0.297	A	0.9523
1163	8.601	1.159	A	0.9523
1144	8.745	0.7312	A	0.9523
1130	8.849	0.4882	A	0.9523
1118	8.941	6.477	A	0.9523
1115	8.971	0.8012	A	0.9523
1108	9.027	3.514	A	0.9523
1103	9.064	0.1595	A	0.9523
1102	9.075	0.0243	A	0.9523
1100	9.09	0.3349	A	0.9523
1095	9.135	0.3217	A	0.9523
1089	9.182	0.3273	A	0.9523
1074	9.313	0.096	A	0.9523
1062	9.414	1.367	A	0.9563
1061	9.424	0.2412	A	0.9523
1057	9.464	5.141	A	0.9563
1052	9.507	1.698	A	0.9563
1045	9.568	4.807	A	0.9563
1020	9.803	0.5125	A	0.9563
1011	9.891	0.3521	A	0.9563
1003	9.971	1.507	A	0.9563
999.6	10	1.007	A	0.9563
997.1	10.03	0.7537	A	0.9563
995.4	10.05	1.684	A	0.9563
983.1	10.17	0.0001	A	0.9563
982.2	10.18	0.0208	A	0.9563
979	10.21	0.0025	A	0.9563
971	10.3	0.7668	A	0.9563
968.3	10.33	0.0616	A	0.9563
966.4	10.35	0.9349	A	0.9563
964.4	10.37	0.0224	A	0.9563
946.5	10.57	0.3167	A	0.9563
945	10.58	0.0902	A	0.9563
939.9	10.64	1.977	A	0.9563
931	10.74	0.7102	A	0.9563
930.9	10.74	0.0205	A	0.9563
892.8	11.2	0.1165	A	0.9563
889.2	11.25	0.092	A	0.9563
888.4	11.26	0.5006	A	0.9563
881.3	11.35	0.538	A	0.9563
872.8	11.46	0.2565	A	0.9563
870.9	11.48	0.658	A	0.9563
865.5	11.55	0.1774	A	0.9563
859.9	11.63	0.1077	A	0.9563
859.3	11.64	15.75	A	0.9563
857.3	11.67	0.1113	A	0.9563
855.3	11.69	13.84	A	0.9563
852.9	11.72	10.71	A	0.9563
848	11.79	10.72	A	0.9563
846.5	11.81	0.1541	A	0.9563
823.8	12.14	0.0576	A	0.9563
819.9	12.2	0.0045	A	0.9563
817.7	12.23	5.659	A	0.9563
815.8	12.26	4.335	A	0.9563
794.4	12.59	2.018	A	0.9563
791.5	12.63	37.06	A	0.9563
790	12.66	72.16	A	0.9563
786.3	12.72	1.573	A	0.9563
776.4	12.88	24.28	A	0.9563
770.5	12.98	0.036	A	0.9563
769.3	13	0.1207	A	0.9563
762.4	13.12	0.0965	A	0.9563
755.4	13.24	108.9	A	0.9563
754.8	13.25	4.423	A	0.9563
752.6	13.29	82.91	A	0.9563
751.1	13.31	1.782	A	0.9563
743	13.46	8.322	A	0.9563
735.5	13.6	1.031	A	0.9563
726.2	13.77	0.2024	A	0.9563
722	13.85	0.1914	A	0.9563
716.5	13.96	15.51	A	0.9563
711.7	14.05	2.816	A	0.9563
708.4	14.12	0.0859	A	0.9563
706.6	14.15	0.8292	A	0.9563
701.1	14.26	14.72	A	0.9563
696.7	14.35	6.801	A	0.9563
688.9	14.52	0.6891	A	0.9563
686.4	14.57	0.1715	A	0.9563
676.9	14.77	0.0477	A	0.9563
663.6	15.07	2.467	A	0.9563
662.1	15.1	0.0095	A	0.9563
660	15.15	0.0528	A	0.9563
643.3	15.55	2.21	A	0.9563
634.7	15.75	2.308	A	0.9563
633.6	15.78	1.087	A	0.9563
629.1	15.89	8.11	A	0.9563
625.4	15.99	0.2973	A	0.9563
624.6	16.01	0.3599	A	0.9563
616.8	16.21	0.203	A	0.9563
609.6	16.41	0.071	A	0.9563
607	16.47	0.7395	A	0.9563
605.2	16.52	0.1919	A	0.9563
580.9	17.21	0.8583	A	0.9563
559.9	17.86	0.8948	A	0.9563
555.4	18.01	3.335	A	0.9563
552.5	18.1	14.76	A	0.9563
550.5	18.16	0.2032	A	0.9563
545.5	18.33	8.574	A	0.9563
540.2	18.51	1.982	A	0.9563
528.3	18.93	2.873	A	0.9563
527.2	18.97	17.93	A	0.9563
526.1	19.01	0.6511	A	0.9563
504.2	19.83	3.209	A	0.9563
502.2	19.91	0.2846	A	0.9563
493.3	20.27	3.24	A	0.9563
482.1	20.74	0.1684	A	0.9563
473.4	21.12	1.178	A	0.9563
470.9	21.24	0.5168	A	0.9563
459.6	21.76	0.2023	A	0.9563
447.7	22.34	0.049	A	0.9563
438.8	22.79	0.9956	A	0.9563
438.3	22.81	0.175	A	0.9563
431.7	23.17	0.9806	A	0.9563
428.5	23.33	2.098	A	0.9563
419.7	23.83	0.565	A	0.9563
412.4	24.25	0.8216	A	0.9563
411.3	24.31	0.8554	A	0.9563
409.2	24.44	0.7696	A	0.9563
404.4	24.73	0.7835	A	0.9563
400.5	24.97	1.042	A	0.9563
392.1	25.5	0.8956	A	0.9563
371.1	26.95	0.4032	A	0.9563
357.1	28	0.4071	A	0.9563
341.2	29.31	0.0588	A	0.9563
331.7	30.15	0.0947	A	0.9563
312.9	31.96	0.1354	A	0.9563
306.3	32.65	0.0133	A	0.9563
303.8	32.92	0.0816	A	0.9563
295.8	33.81	0.1515	A	0.9563
285.5	35.03	0.7133	A	0.9563
272.7	36.67	0.0014	A	0.9563
263.1	38.01	0.0706	A	0.9563
233.7	42.8	1.235	A	0.9563
231.4	43.21	0.3174	A	0.9563
223.1	44.82	0.0778	A	0.9563
209.8	47.67	0.6801	A	0.9563
192.1	52.05	0.0467	A	0.9563
182.2	54.89	0.1146	A	0.9563
171.4	58.35	0.0696	A	0.9563
146.2	68.41	0.088	A	0.9563
133.5	74.93	0.0987	A	0.9563
127.6	78.35	0.029	A	0.9563
121.6	82.25	0.6893	A	0.9563
119.9	83.43	0.0277	A	0.9563
114.7	87.21	0.7155	A	0.9563
104.8	95.43	0.7872	A	0.9563
88.21	113.4	0.0071	A	0.9563
74.84	133.6	0.647	A	0.9563
72.89	137.2	0.0049	A	0.9563
69.87	143.1	1.005	A	0.9563
61.39	162.9	0.0296	A	0.9563
41.36	241.8	0.0234	A	0.9563
38.71	258.3	0.0294	A	0.9563
25.97	385	0.0329	A	0.9563
16.17	618.5	0.0013	A	0.9563
13.23	755.6	0.0011	A	0.9563
7.613	1314	0	A	0.9563
5.448	1836	0.0055	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