NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.169	3.986	A	0.9597
3144	3.18	22.99	A	0.9597
3133	3.191	4.246	A	0.9597
3127	3.198	31.92	A	0.9597
3124	3.201	33.56	A	0.9597
3120	3.205	61.53	A	0.9597
3118	3.207	17.05	A	0.9597
3108	3.218	0.2447	A	0.9597
3105	3.221	2.251	A	0.9597
3104	3.222	3.884	A	0.9597
3101	3.224	11	A	0.9597
3100	3.225	6.547	A	0.9597
3100	3.226	11.57	A	0.9597
3096	3.23	3.589	A	0.9597
3094	3.232	7.655	A	0.9597
3086	3.24	22.99	A	0.9597
3085	3.241	11.41	A	0.9597
3084	3.243	20.91	A	0.9597
3083	3.244	15.98	A	0.9597
3081	3.246	7.152	A	0.9597
3080	3.247	9.71	A	0.9597
3074	3.253	0.0477	A	0.9597
3074	3.254	0.0546	A	0.9597
3071	3.256	0.0727	A	0.9597
1612	6.202	12.54	A	0.9691
1608	6.218	8.155	A	0.9691
1601	6.245	54.74	A	0.9691
1599	6.254	116.1	A	0.9691
1592	6.282	261.2	A	0.9691
1586	6.303	116.6	A	0.9691
1583	6.318	508.4	A	0.9691
1574	6.352	130.4	A	0.9691
1573	6.356	148.9	A	0.9691
1569	6.373	390.6	A	0.9691
1567	6.383	328.6	A	0.9691
1551	6.446	345.7	A	0.9691
1540	6.494	167.1	A	0.9691
1529	6.541	4.277	A	0.9691
1512	6.616	55.82	A	0.9691
1503	6.653	56.43	A	0.9691
1498	6.676	19.36	A	0.9691
1493	6.7	125.7	A	0.9691
1485	6.733	28.54	A	0.9691
1473	6.79	56.13	A	0.9691
1468	6.811	54.88	A	0.9691
1458	6.861	15.9	A	0.9691
1454	6.88	20.52	A	0.9691
1451	6.894	69.93	A	0.9691
1442	6.937	34.08	A	0.9691
1435	6.968	76.78	A	0.9691
1430	6.995	672.2	A	0.9691
1422	7.034	146.5	A	0.9691
1404	7.123	60.41	A	0.9691
1401	7.139	71.96	A	0.9691
1382	7.236	236	A	0.9691
1368	7.309	114	A	0.9691
1362	7.341	24.84	A	0.9691
1353	7.389	11.58	A	0.9691
1345	7.433	39	A	0.9691
1341	7.456	11.72	A	0.9691
1340	7.462	12.67	A	0.9691
1329	7.524	167.1	A	0.9691
1328	7.528	47.23	A	0.9691
1325	7.548	23.09	A	0.9691
1319	7.582	17.77	A	0.9691
1317	7.593	27.6	A	0.9691
1312	7.623	152.4	A	0.9691
1299	7.697	31.85	A	0.9691
1297	7.711	407	A	0.9691
1290	7.752	239.5	A	0.9691
1285	7.781	58.7	A	0.9691
1272	7.863	154.2	A	0.9691
1261	7.933	67.94	A	0.9691
1255	7.967	168.8	A	0.9691
1247	8.018	363.5	A	0.9691
1241	8.06	698.4	A	0.9691
1235	8.096	134.7	A	0.9691
1223	8.178	20.26	A	0.9691
1217	8.217	134.2	A	0.9691
1212	8.249	6.234	A	0.9691
1194	8.374	106.5	A	0.9691
1182	8.459	412.1	A	0.9691
1177	8.498	17.92	A	0.9691
1169	8.551	30.8	A	0.9691
1166	8.573	40.42	A	0.9691
1164	8.588	855.4	A	0.9691
1155	8.655	8.356	A	0.9691
1134	8.821	27.43	A	0.9691
1127	8.875	6.929	A	0.9691
1109	9.015	196.9	A	0.9691
1108	9.025	9.957	A	0.9691
1105	9.047	87.99	A	0.9691
1100	9.092	108	A	0.9691
1091	9.169	77.21	A	0.9691
1080	9.256	170.6	A	0.9794
1072	9.332	12.05	A	0.9794
1069	9.351	21.11	A	0.9794
1063	9.403	31.41	A	0.9794
1057	9.464	1.391	A	0.9794
1027	9.74	115.3	A	0.9794
1001	9.99	25.18	A	0.9794
998.8	10.01	102.8	A	0.9794
994.4	10.06	36.42	A	0.9794
987.6	10.13	45.57	A	0.9794
977.4	10.23	0.0854	A	0.9794
976.3	10.24	0.4659	A	0.9794
970.3	10.31	0.0072	A	0.9794
969.5	10.31	0.1736	A	0.9794
965.2	10.36	0.092	A	0.9794
958.1	10.44	0.1407	A	0.9794
933.6	10.71	1.068	A	0.9794
930.9	10.74	0.5007	A	0.9794
921.7	10.85	0.1032	A	0.9794
914.7	10.93	79.3	A	0.9794
901.4	11.09	1.145	A	0.9794
889.7	11.24	0.6728	A	0.9794
883	11.33	0.3967	A	0.9794
870.1	11.49	18.68	A	0.9794
861.6	11.61	6.697	A	0.9794
857.5	11.66	0.6649	A	0.9794
856.8	11.67	0.4993	A	0.9794
849.8	11.77	124.2	A	0.9794
847.1	11.81	31.41	A	0.9794
839.1	11.92	26.1	A	0.9794
829.4	12.06	14.12	A	0.9794
820.1	12.19	2.328	A	0.9794
807.4	12.38	4.614	A	0.9794
802.6	12.46	5.564	A	0.9794
799.1	12.51	2.006	A	0.9794
782.9	12.77	72.92	A	0.9794
770.9	12.97	73.92	A	0.9794
764.7	13.08	15.92	A	0.9794
762.9	13.11	16.35	A	0.9794
758.5	13.18	42.15	A	0.9794
755.6	13.23	55.32	A	0.9794
746.5	13.4	28.79	A	0.9794
745.7	13.41	70.78	A	0.9794
729	13.72	8.272	A	0.9794
728.8	13.72	3.202	A	0.9794
723.3	13.82	6.992	A	0.9794
717.3	13.94	30.18	A	0.9794
715.9	13.97	0.3164	A	0.9794
712.9	14.03	16.16	A	0.9794
706.1	14.16	7.441	A	0.9794
702.2	14.24	169	A	0.9794
686.4	14.57	1.879	A	0.9794
683	14.64	15.69	A	0.9794
677.2	14.77	0.1427	A	0.9794
657	15.22	0.6469	A	0.9794
652.5	15.32	1.359	A	0.9794
640.6	15.61	3.998	A	0.9794
632.4	15.81	21.71	A	0.9794
626.7	15.96	8.66	A	0.9794
616.3	16.23	4.553	A	0.9794
615.2	16.25	9.014	A	0.9794
612.7	16.32	9.677	A	0.9794
601.3	16.63	3.049	A	0.9794
593.2	16.86	0.9445	A	0.9794
583.7	17.13	0.9291	A	0.9794
560.4	17.85	4.856	A	0.9794
551.6	18.13	5.08	A	0.9794
547.9	18.25	17.07	A	0.9794
546.8	18.29	16.58	A	0.9794
535.3	18.68	1.183	A	0.9794
529.8	18.87	1.155	A	0.9794
529.1	18.9	1.232	A	0.9794
507.2	19.72	0.5908	A	0.9794
504.7	19.81	0.7439	A	0.9794
481.6	20.76	6.249	A	0.9794
476	21.01	0.2516	A	0.9794
470.8	21.24	2.624	A	0.9794
455.2	21.97	1.59	A	0.9794
446.1	22.42	1.574	A	0.9794
441.4	22.65	0.6083	A	0.9794
437.1	22.88	2.69	A	0.9794
427.5	23.39	28.66	A	0.9794
427.1	23.41	1.894	A	0.9794
408.6	24.47	2.02	A	0.9794
402	24.88	3.831	A	0.9794
400.3	24.98	15.03	A	0.9794
387.4	25.81	1.888	A	0.9794
368.5	27.14	0.4291	A	0.9794
337.3	29.65	9.836	A	0.9794
320	31.25	4.193	A	0.9794
315.5	31.7	12.45	A	0.9794
305.9	32.69	4.219	A	0.9794
304.6	32.83	0.7491	A	0.9794
290.1	34.47	34.65	A	0.9794
269.1	37.16	5.713	A	0.9794
267.4	37.39	18.4	A	0.9794
261.1	38.3	2.153	A	0.9794
235	42.55	29.62	A	0.9794
212.5	47.07	0.2435	A	0.9794
188.3	53.11	1.215	A	0.9794
178.7	55.97	1.953	A	0.9794
166.2	60.18	16.93	A	0.9794
148.7	67.23	6.785	A	0.9794
134.2	74.53	1.962	A	0.9794
131.3	76.14	0.2978	A	0.9794
114.3	87.49	0.2763	A	0.9794
111.5	89.71	1.081	A	0.9794
91.16	109.7	0.2474	A	0.9794
71.05	140.7	0.4623	A	0.9794
68.69	145.6	0.1485	A	0.9794
62.1	161	0.4984	A	0.9794
47.69	209.7	0.5854	A	0.9794
35.2	284.1	0.2619	A	0.9794
23.78	420.5	0.1683	A	0.9794
11.8	847.7	0.0377	A	0.9794
7	1429	0.0143	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