NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.171	5.638	A	0.9597
3145	3.18	18.35	A	0.9597
3130	3.195	66.29	A	0.9597
3129	3.196	2.398	A	0.9597
3125	3.2	18.26	A	0.9597
3121	3.204	18.6	A	0.9597
3119	3.206	30.31	A	0.9597
3118	3.207	7.209	A	0.9597
3118	3.207	75.86	A	0.9597
3108	3.218	1.124	A	0.9597
3108	3.218	6.612	A	0.9597
3106	3.22	2.916	A	0.9597
3101	3.225	6.509	A	0.9597
3099	3.227	2.581	A	0.9597
3099	3.227	6.401	A	0.9597
3097	3.229	2.276	A	0.9597
3096	3.23	0.1561	A	0.9597
3094	3.232	7.928	A	0.9597
3093	3.234	15.21	A	0.9597
3086	3.24	19.86	A	0.9597
3086	3.241	19.58	A	0.9597
3082	3.245	34.91	A	0.9597
3080	3.246	11.56	A	0.9597
3079	3.247	6.123	A	0.9597
3074	3.253	2.591	A	0.9597
3074	3.253	0.8134	A	0.9597
3069	3.258	0.0866	A	0.9597
3068	3.259	0.3267	A	0.9597
1616	6.187	2.214	A	0.9691
1614	6.198	3.908	A	0.9691
1611	6.206	12.66	A	0.9691
1609	6.216	3.474	A	0.9691
1600	6.249	284.3	A	0.9691
1599	6.253	191.1	A	0.9691
1594	6.274	47.12	A	0.9691
1585	6.308	87.71	A	0.9691
1579	6.334	33.8	A	0.9691
1576	6.346	175.3	A	0.9691
1574	6.355	119.2	A	0.9691
1568	6.378	283.6	A	0.9691
1565	6.391	560.8	A	0.9691
1559	6.414	439.7	A	0.9691
1542	6.484	14.35	A	0.9691
1540	6.495	51.71	A	0.9691
1536	6.508	87.77	A	0.9691
1531	6.53	16.52	A	0.9691
1521	6.577	5.787	A	0.9691
1507	6.636	7.814	A	0.9691
1499	6.673	18.74	A	0.9691
1496	6.684	47.07	A	0.9691
1492	6.701	130.1	A	0.9691
1487	6.724	3.756	A	0.9691
1478	6.765	22.42	A	0.9691
1472	6.793	11.36	A	0.9691
1468	6.812	19.97	A	0.9691
1460	6.851	47.05	A	0.9691
1455	6.871	76.24	A	0.9691
1451	6.893	70.02	A	0.9691
1449	6.899	14.97	A	0.9691
1442	6.935	18.33	A	0.9691
1436	6.964	48.13	A	0.9691
1431	6.99	22.56	A	0.9691
1420	7.04	38.41	A	0.9691
1409	7.097	28.47	A	0.9691
1397	7.156	12.46	A	0.9691
1383	7.231	41.1	A	0.9691
1381	7.241	131.2	A	0.9691
1377	7.261	8.082	A	0.9691
1368	7.311	155	A	0.9691
1364	7.329	22.02	A	0.9691
1359	7.361	191.1	A	0.9691
1352	7.395	56.72	A	0.9691
1347	7.425	24.22	A	0.9691
1341	7.456	18.38	A	0.9691
1337	7.477	123.4	A	0.9691
1336	7.483	83.64	A	0.9691
1334	7.499	189.9	A	0.9691
1331	7.515	46.93	A	0.9691
1325	7.547	36.42	A	0.9691
1322	7.566	58.85	A	0.9691
1312	7.621	50.36	A	0.9691
1310	7.633	13.78	A	0.9691
1304	7.671	40.77	A	0.9691
1301	7.685	51	A	0.9691
1298	7.704	59.92	A	0.9691
1290	7.749	8.83	A	0.9691
1284	7.787	115.8	A	0.9691
1273	7.858	36.99	A	0.9691
1263	7.918	71.85	A	0.9691
1260	7.934	704.8	A	0.9691
1252	7.985	138.5	A	0.9691
1248	8.013	156.6	A	0.9691
1246	8.026	55.76	A	0.9691
1240	8.063	253.6	A	0.9691
1237	8.084	13.99	A	0.9691
1228	8.141	126.1	A	0.9691
1220	8.199	648.8	A	0.9691
1211	8.258	184.4	A	0.9691
1207	8.282	60.73	A	0.9691
1195	8.368	4.693	A	0.9691
1182	8.46	35.6	A	0.9691
1176	8.502	49.71	A	0.9691
1175	8.511	44.67	A	0.9691
1173	8.528	21.75	A	0.9691
1170	8.546	2.389	A	0.9691
1159	8.624	28.99	A	0.9691
1145	8.731	0.0577	A	0.9691
1140	8.77	60.2	A	0.9691
1133	8.824	1.026	A	0.9691
1127	8.872	21.7	A	0.9691
1111	9.002	14.03	A	0.9691
1108	9.024	3.982	A	0.9691
1100	9.094	74.36	A	0.9691
1077	9.283	4.903	A	0.9794
1077	9.285	28.31	A	0.9691
1073	9.318	14.52	A	0.9794
1069	9.35	8.903	A	0.9794
1064	9.399	5.049	A	0.9794
1061	9.422	11.55	A	0.9794
1050	9.525	31.72	A	0.9794
1039	9.621	46.42	A	0.9794
1035	9.662	15.22	A	0.9794
1002	9.984	11.18	A	0.9794
999.9	10	2.102	A	0.9794
995.9	10.04	23.87	A	0.9794
988.8	10.11	1.552	A	0.9794
978.8	10.22	0.0112	A	0.9794
978	10.22	0.027	A	0.9794
972.9	10.28	0.0248	A	0.9794
966.3	10.35	0.018	A	0.9794
957.6	10.44	0.089	A	0.9794
946.3	10.57	0.1179	A	0.9794
939.4	10.65	0.0605	A	0.9794
931.7	10.73	0.0986	A	0.9794
929.1	10.76	8.411	A	0.9794
928.2	10.77	1.099	A	0.9794
921.7	10.85	0.2263	A	0.9794
916.8	10.91	0.0801	A	0.9794
909.9	10.99	2.106	A	0.9794
909.7	10.99	7.003	A	0.9794
903.2	11.07	19.1	A	0.9794
889	11.25	0.338	A	0.9794
867.5	11.53	68.14	A	0.9794
856	11.68	5.308	A	0.9794
855.2	11.69	0.1989	A	0.9794
853.2	11.72	0.0387	A	0.9794
850.4	11.76	0.0005	A	0.9794
844.1	11.85	1.781	A	0.9794
830.4	12.04	43.43	A	0.9794
822.4	12.16	2.837	A	0.9794
811.4	12.32	3.132	A	0.9794
810.4	12.34	15.49	A	0.9794
808.1	12.38	20.71	A	0.9794
804.1	12.44	9.408	A	0.9794
801.7	12.47	13.75	A	0.9794
793.4	12.6	12.04	A	0.9794
784.3	12.75	4.25	A	0.9794
773.2	12.93	1.238	A	0.9794
765.4	13.07	2.248	A	0.9794
762	13.12	83.57	A	0.9794
760.5	13.15	10.74	A	0.9794
759.9	13.16	4.739	A	0.9794
757.3	13.21	68.67	A	0.9794
755.3	13.24	102.7	A	0.9794
747.2	13.38	4.36	A	0.9794
743.8	13.44	35.86	A	0.9794
740.8	13.5	5.469	A	0.9794
734.6	13.61	4.198	A	0.9794
726	13.77	1.829	A	0.9794
724.4	13.8	1.446	A	0.9794
713.3	14.02	16.97	A	0.9794
709.1	14.1	4.707	A	0.9794
707.9	14.13	1.547	A	0.9794
706	14.17	1.48	A	0.9794
699.9	14.29	21.06	A	0.9794
698.7	14.31	1.21	A	0.9794
682.9	14.64	0.2856	A	0.9794
675.8	14.8	15.2	A	0.9794
670	14.92	2.27	A	0.9794
657.3	15.21	1.645	A	0.9794
656.2	15.24	21.77	A	0.9794
651.5	15.35	1.802	A	0.9794
646.1	15.48	4.801	A	0.9794
643.2	15.55	0.8422	A	0.9794
635.3	15.74	18.4	A	0.9794
623.1	16.05	73.95	A	0.9794
621.5	16.09	4.834	A	0.9794
618.9	16.16	1.007	A	0.9794
612.6	16.32	10.02	A	0.9794
610.7	16.38	0.2646	A	0.9794
603.2	16.58	0.3373	A	0.9794
599.3	16.69	4.434	A	0.9794
594.1	16.83	1.06	A	0.9794
583.1	17.15	0.2024	A	0.9794
577.4	17.32	4.343	A	0.9794
565.9	17.67	0.5878	A	0.9794
559.1	17.89	3.417	A	0.9794
551.7	18.13	2.139	A	0.9794
549.7	18.19	5.293	A	0.9794
548.2	18.24	1.603	A	0.9794
535.6	18.67	1.886	A	0.9794
528.1	18.93	4.163	A	0.9794
517.1	19.34	0.6176	A	0.9794
504.8	19.81	0.3261	A	0.9794
503.3	19.87	0.3547	A	0.9794
500.5	19.98	0.0527	A	0.9794
486.5	20.56	4.522	A	0.9794
480.8	20.8	0.8481	A	0.9794
471.3	21.22	0.6205	A	0.9794
460.1	21.74	0.3596	A	0.9794
453.7	22.04	0.7703	A	0.9794
446.3	22.41	0.0597	A	0.9794
439.3	22.76	0.2582	A	0.9794
432.8	23.1	0.6973	A	0.9794
430.5	23.23	4.852	A	0.9794
423.5	23.61	0.629	A	0.9794
416.2	24.03	2.089	A	0.9794
413.6	24.18	2.475	A	0.9794
407.6	24.54	8.66	A	0.9794
403.9	24.76	0.9359	A	0.9794
391.5	25.54	6.492	A	0.9794
390.6	25.6	7.746	A	0.9794
370.7	26.98	0.0451	A	0.9794
355.8	28.11	3.734	A	0.9794
340.1	29.4	0.0369	A	0.9794
320.6	31.19	0.0473	A	0.9794
307.9	32.48	0.7016	A	0.9794
298.1	33.55	0.0883	A	0.9794
294.3	33.98	0.218	A	0.9794
293	34.13	0.9858	A	0.9794
286.5	34.91	0.5693	A	0.9794
277.3	36.07	3.658	A	0.9794
267.3	37.41	0.1666	A	0.9794
264.3	37.83	0.0413	A	0.9794
227.8	43.9	0.4395	A	0.9794
224.5	44.54	0.2199	A	0.9794
222	45.04	0.4161	A	0.9794
185.9	53.78	0.132	A	0.9794
163.8	61.04	3.662	A	0.9794
159	62.9	0.1562	A	0.9794
157.4	63.54	9.334	A	0.9794
145.2	68.87	2.795	A	0.9794
132.5	75.45	0.0758	A	0.9794
124	80.67	2.351	A	0.9794
118.3	84.56	2.856	A	0.9794
116.5	85.86	0.6462	A	0.9794
89.28	112	0.0247	A	0.9794
74.65	134	0.0964	A	0.9794
69.63	143.6	0.1821	A	0.9794
69.09	144.7	0.0047	A	0.9794
55.79	179.2	0.4401	A	0.9794
52.04	192.2	0.2199	A	0.9794
40.38	247.7	0.0011	A	0.9794
37.64	265.7	0.0215	A	0.9794
20.26	493.6	0.2459	A	0.9794
16.48	606.8	0.0094	A	0.9794
7.495	1334	0.003	A	0.9794
6.762	1479	0.0031	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