NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3146	3.179	9.121	A	0.9597
3144	3.181	13.53	A	0.9597
3142	3.182	88.32	A	0.9597
3140	3.184	31.33	A	0.9597
3126	3.199	99.06	A	0.9597
3125	3.2	78.95	A	0.9597
3120	3.205	57.87	A	0.9597
3116	3.209	120.8	A	0.9597
3109	3.216	13.32	A	0.9597
3108	3.217	11.01	A	0.9597
3107	3.218	0.4766	A	0.9597
3106	3.219	1.495	A	0.9597
3105	3.221	1.331	A	0.9597
3101	3.224	10.57	A	0.9597
3101	3.225	23.62	A	0.9597
3100	3.226	1.967	A	0.9597
3098	3.227	9.894	A	0.9597
3097	3.229	4.998	A	0.9597
3095	3.231	39.54	A	0.9597
3094	3.232	14.16	A	0.9597
3086	3.24	38.71	A	0.9597
3082	3.244	78.93	A	0.9597
3081	3.246	12.5	A	0.9597
3080	3.247	43.29	A	0.9597
3080	3.247	9.81	A	0.9597
3079	3.248	4.051	A	0.9597
3078	3.249	8.157	A	0.9597
3074	3.253	0.165	A	0.9597
3069	3.258	0.7925	A	0.9597
3069	3.259	0.121	A	0.9597
1614	6.196	1.891	A	0.9691
1610	6.212	39.53	A	0.9691
1606	6.226	277.7	A	0.9691
1602	6.241	127.2	A	0.9691
1596	6.266	1484	A	0.9691
1591	6.284	36.38	A	0.9691
1586	6.304	16.49	A	0.9691
1583	6.317	162.2	A	0.9691
1578	6.335	1447	A	0.9691
1575	6.351	170.1	A	0.9691
1572	6.36	1159	A	0.9691
1567	6.382	508.6	A	0.9691
1565	6.391	119.1	A	0.9691
1562	6.403	1176	A	0.9691
1557	6.422	144.4	A	0.9691
1539	6.497	182.6	A	0.9691
1532	6.528	183.9	A	0.9691
1530	6.534	700.3	A	0.9691
1512	6.612	1277	A	0.9691
1503	6.653	138.7	A	0.9691
1499	6.671	39.42	A	0.9691
1495	6.691	51.08	A	0.9691
1491	6.708	142.8	A	0.9691
1486	6.729	9.794	A	0.9691
1481	6.752	26.52	A	0.9691
1478	6.768	76.29	A	0.9691
1473	6.789	116	A	0.9691
1468	6.814	116.9	A	0.9691
1455	6.872	182	A	0.9691
1454	6.878	343	A	0.9691
1449	6.902	171.3	A	0.9691
1444	6.926	227	A	0.9691
1438	6.956	49.64	A	0.9691
1434	6.974	94.68	A	0.9691
1425	7.016	58.38	A	0.9691
1409	7.097	20.54	A	0.9691
1400	7.141	12.23	A	0.9691
1398	7.151	40.19	A	0.9691
1375	7.275	98.27	A	0.9691
1372	7.289	44.45	A	0.9691
1357	7.368	27.98	A	0.9691
1351	7.401	41.97	A	0.9691
1349	7.412	98.6	A	0.9691
1347	7.426	28.83	A	0.9691
1343	7.449	61.28	A	0.9691
1336	7.487	224.1	A	0.9691
1334	7.495	167.9	A	0.9691
1327	7.533	758.4	A	0.9691
1326	7.54	104.5	A	0.9691
1323	7.559	1105	A	0.9691
1317	7.592	11.06	A	0.9691
1315	7.604	24.43	A	0.9691
1309	7.641	274.6	A	0.9691
1305	7.661	2.259	A	0.9691
1297	7.708	276.8	A	0.9691
1293	7.736	156.4	A	0.9691
1288	7.765	1.514	A	0.9691
1284	7.786	425.2	A	0.9691
1274	7.847	35.94	A	0.9691
1268	7.889	409.4	A	0.9691
1262	7.925	53.56	A	0.9691
1257	7.955	38.06	A	0.9691
1256	7.96	424.6	A	0.9691
1250	7.997	652.1	A	0.9691
1243	8.045	18.89	A	0.9691
1240	8.064	19.48	A	0.9691
1238	8.076	1606	A	0.9691
1236	8.091	534.4	A	0.9691
1233	8.113	2611	A	0.9691
1212	8.248	31.47	A	0.9691
1210	8.262	29.32	A	0.9691
1200	8.336	79.1	A	0.9691
1191	8.397	170	A	0.9691
1185	8.44	3.514	A	0.9691
1179	8.481	0.6249	A	0.9691
1175	8.508	59.23	A	0.9691
1166	8.576	1.557	A	0.9691
1161	8.612	38.68	A	0.9691
1151	8.691	12.3	A	0.9691
1132	8.83	2.931	A	0.9691
1123	8.904	64.28	A	0.9691
1120	8.931	27.12	A	0.9691
1110	9.01	376	A	0.9691
1107	9.029	232.2	A	0.9691
1106	9.04	0.2894	A	0.9691
1103	9.065	64.38	A	0.9691
1093	9.147	28.76	A	0.9691
1087	9.203	29.75	A	0.9691
1079	9.268	20.47	A	0.9794
1075	9.303	4.842	A	0.9794
1070	9.349	38.84	A	0.9794
1065	9.393	1.384	A	0.9794
1064	9.399	1.382	A	0.9794
1054	9.491	132.3	A	0.9794
1025	9.758	13.48	A	0.9794
1004	9.964	103.3	A	0.9794
1001	9.994	4.165	A	0.9794
994.3	10.06	7.457	A	0.9794
991.1	10.09	0.0769	A	0.9794
989.4	10.11	17.71	A	0.9794
977	10.24	0.0561	A	0.9794
971.7	10.29	0.0439	A	0.9794
965.6	10.36	0.0065	A	0.9794
962.7	10.39	0.0587	A	0.9794
956.7	10.45	0.1651	A	0.9794
954.9	10.47	0.1759	A	0.9794
953.9	10.48	0.0427	A	0.9794
944.3	10.59	51.46	A	0.9794
937.3	10.67	0.1915	A	0.9794
928.8	10.77	1.005	A	0.9794
917.9	10.89	0.0122	A	0.9794
916.6	10.91	0.3914	A	0.9794
896.2	11.16	0.0363	A	0.9794
892.2	11.21	1.131	A	0.9794
891.6	11.22	0.3938	A	0.9794
879.8	11.37	0.2703	A	0.9794
867.7	11.52	75.04	A	0.9794
859.9	11.63	7.462	A	0.9794
857.2	11.67	0.049	A	0.9794
856.6	11.67	2.097	A	0.9794
851.9	11.74	0.2493	A	0.9794
848.4	11.79	1.538	A	0.9794
844.2	11.85	3.444	A	0.9794
840.8	11.89	29.05	A	0.9794
839.5	11.91	5.366	A	0.9794
830	12.05	30.92	A	0.9794
817.4	12.23	148.8	A	0.9794
814.6	12.28	2.94	A	0.9794
809.5	12.35	0.0565	A	0.9794
803.9	12.44	5.529	A	0.9794
791.6	12.63	46.6	A	0.9794
788	12.69	12.5	A	0.9794
787.4	12.7	42.61	A	0.9794
782.1	12.79	38.18	A	0.9794
765.7	13.06	76.81	A	0.9794
765.6	13.06	275.1	A	0.9794
763	13.11	0.9875	A	0.9794
762	13.12	39.97	A	0.9794
757.5	13.2	77.55	A	0.9794
748.5	13.36	21.35	A	0.9794
747.8	13.37	11.54	A	0.9794
743.9	13.44	3.592	A	0.9794
735.9	13.59	5.471	A	0.9794
730.6	13.69	0.0353	A	0.9794
725.6	13.78	1.308	A	0.9794
717.6	13.93	29.6	A	0.9794
711.8	14.05	13.73	A	0.9794
709.3	14.1	0.1173	A	0.9794
708.7	14.11	173.3	A	0.9794
699.2	14.3	21.15	A	0.9794
698.5	14.32	4.246	A	0.9794
694.2	14.4	28.31	A	0.9794
691.3	14.47	11.56	A	0.9794
680.2	14.7	2.046	A	0.9794
670.3	14.92	0.2435	A	0.9794
669.5	14.94	0.4786	A	0.9794
658.6	15.18	6.157	A	0.9794
655.1	15.26	6.803	A	0.9794
634.7	15.76	34.3	A	0.9794
633.9	15.78	10.12	A	0.9794
625.3	15.99	3.962	A	0.9794
618.6	16.17	32.83	A	0.9794
615.9	16.24	14.07	A	0.9794
614.2	16.28	0.2571	A	0.9794
612.3	16.33	0.2114	A	0.9794
609.7	16.4	1.426	A	0.9794
604.1	16.55	0.1103	A	0.9794
597.4	16.74	2.322	A	0.9794
581.3	17.2	0.3616	A	0.9794
558.4	17.91	7.854	A	0.9794
550.6	18.16	12.65	A	0.9794
549.4	18.2	20.79	A	0.9794
544.1	18.38	7.278	A	0.9794
540.7	18.5	2.412	A	0.9794
535.7	18.67	0.561	A	0.9794
527.2	18.97	0.4189	A	0.9794
525.7	19.02	0.2395	A	0.9794
516.1	19.37	0.2026	A	0.9794
501.5	19.94	8.922	A	0.9794
496.1	20.16	0.4763	A	0.9794
491.1	20.36	0.3348	A	0.9794
476.9	20.97	0.8756	A	0.9794
472.1	21.18	19.37	A	0.9794
463.8	21.56	0.3121	A	0.9794
460.8	21.7	3.894	A	0.9794
445.4	22.45	0.0407	A	0.9794
438.6	22.8	1.861	A	0.9794
435.8	22.95	1.03	A	0.9794
428.7	23.33	0.8867	A	0.9794
428.4	23.34	1.693	A	0.9794
419.4	23.85	8.066	A	0.9794
414	24.15	0.4876	A	0.9794
410.7	24.35	0.1568	A	0.9794
409.3	24.43	12.76	A	0.9794
404.1	24.74	30.19	A	0.9794
402.9	24.82	0.5347	A	0.9794
394.6	25.34	8.178	A	0.9794
370.9	26.96	21.05	A	0.9794
357.7	27.95	9.839	A	0.9794
336.8	29.69	0.0333	A	0.9794
332.8	30.04	1.89	A	0.9794
314.6	31.79	0.5407	A	0.9794
305	32.79	29.75	A	0.9794
302.6	33.05	11.94	A	0.9794
290.1	34.47	3.587	A	0.9794
286.9	34.86	9.232	A	0.9794
268.6	37.23	0.2089	A	0.9794
259.6	38.52	10.39	A	0.9794
230.6	43.36	1.588	A	0.9794
227.7	43.92	14.88	A	0.9794
221.4	45.17	7.409	A	0.9794
206.3	48.48	3.044	A	0.9794
188.9	52.93	0.0719	A	0.9794
180.4	55.43	4.13	A	0.9794
167.3	59.76	13.81	A	0.9794
143.8	69.56	0.1368	A	0.9794
134	74.64	0.0832	A	0.9794
127.8	78.27	0.2317	A	0.9794
123.9	80.73	1.216	A	0.9794
121.5	82.28	0.7672	A	0.9794
113.9	87.82	0.998	A	0.9794
105.2	95.03	0.6896	A	0.9794
88.44	113.1	0.475	A	0.9794
75.2	133	1.933	A	0.9794
69.02	144.9	0.0088	A	0.9794
68.21	146.6	0.2463	A	0.9794
60.7	164.7	0.0332	A	0.9794
41.98	238.2	0.0153	A	0.9794
37.69	265.3	0.084	A	0.9794
23.76	420.9	0.044	A	0.9794
16.14	619.6	0.0376	A	0.9794
12.8	781.2	0.0123	A	0.9794
7.324	1365	0.0073	A	0.9794
6.125	1633	0.0061	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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