NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3158	3.166	7.14	A	0.9597
3137	3.188	0.8919	A	0.9597
3129	3.196	39.43	A	0.9597
3125	3.2	33.8	A	0.9597
3124	3.201	47.97	A	0.9597
3121	3.204	44.97	A	0.9597
3118	3.207	19.31	A	0.9597
3118	3.207	9.342	A	0.9597
3115	3.21	4.256	A	0.9597
3107	3.219	1.715	A	0.9597
3103	3.223	5.294	A	0.9597
3102	3.224	4.965	A	0.9597
3101	3.225	7.803	A	0.9597
3099	3.227	1.827	A	0.9597
3097	3.229	8.801	A	0.9597
3096	3.23	1.009	A	0.9597
3094	3.232	3.186	A	0.9597
3094	3.232	1.988	A	0.9597
3085	3.241	20.11	A	0.9597
3084	3.243	17.27	A	0.9597
3082	3.244	19.23	A	0.9597
3081	3.246	19.62	A	0.9597
3077	3.25	8.705	A	0.9597
3073	3.254	1.038	A	0.9597
3072	3.255	0.3416	A	0.9597
3070	3.257	0.2042	A	0.9597
1613	6.199	2.624	A	0.9691
1612	6.204	15	A	0.9691
1610	6.211	0.5094	A	0.9691
1603	6.24	160.5	A	0.9691
1599	6.253	41.52	A	0.9691
1596	6.264	230.3	A	0.9691
1587	6.303	108.1	A	0.9691
1584	6.313	218.9	A	0.9691
1581	6.326	32.46	A	0.9691
1577	6.341	209.8	A	0.9691
1577	6.342	224.8	A	0.9691
1572	6.361	446.7	A	0.9691
1562	6.403	262.6	A	0.9691
1552	6.443	81.32	A	0.9691
1542	6.487	0.9925	A	0.9691
1538	6.504	5.899	A	0.9691
1534	6.517	2.359	A	0.9691
1530	6.538	30.9	A	0.9691
1519	6.584	205.2	A	0.9691
1509	6.627	108.3	A	0.9691
1503	6.653	17.53	A	0.9691
1498	6.676	35.45	A	0.9691
1486	6.728	16.21	A	0.9691
1481	6.754	58.87	A	0.9691
1480	6.757	63.56	A	0.9691
1472	6.794	8.371	A	0.9691
1471	6.799	7.119	A	0.9691
1464	6.83	2.158	A	0.9691
1462	6.841	31.08	A	0.9691
1450	6.895	36.14	A	0.9691
1442	6.934	0.5925	A	0.9691
1436	6.965	44.53	A	0.9691
1427	7.005	4.177	A	0.9691
1424	7.023	0.0418	A	0.9691
1410	7.093	8.237	A	0.9691
1401	7.138	8.09	A	0.9691
1386	7.214	26.52	A	0.9691
1384	7.227	57.71	A	0.9691
1380	7.245	58.5	A	0.9691
1378	7.26	21.25	A	0.9691
1371	7.293	89.95	A	0.9691
1366	7.32	50.3	A	0.9691
1362	7.342	46.51	A	0.9691
1351	7.401	40.7	A	0.9691
1348	7.416	35.1	A	0.9691
1342	7.451	48.9	A	0.9691
1341	7.456	6.953	A	0.9691
1339	7.467	22.42	A	0.9691
1334	7.496	62.26	A	0.9691
1332	7.51	77.95	A	0.9691
1326	7.54	51.63	A	0.9691
1323	7.557	7.01	A	0.9691
1318	7.586	4.569	A	0.9691
1316	7.596	639.8	A	0.9691
1313	7.614	74.82	A	0.9691
1291	7.744	80.7	A	0.9691
1287	7.77	26.49	A	0.9691
1281	7.809	25.12	A	0.9691
1275	7.841	587.9	A	0.9691
1274	7.848	208	A	0.9691
1267	7.895	15.64	A	0.9691
1264	7.912	142.7	A	0.9691
1260	7.936	41.32	A	0.9691
1255	7.968	122.2	A	0.9691
1251	7.997	2.354	A	0.9691
1244	8.041	119.2	A	0.9691
1232	8.117	24.88	A	0.9691
1227	8.153	339.7	A	0.9691
1216	8.226	48.22	A	0.9691
1209	8.272	62.82	A	0.9691
1200	8.334	11.84	A	0.9691
1195	8.365	7.332	A	0.9691
1178	8.491	4.903	A	0.9691
1177	8.495	3.321	A	0.9691
1174	8.516	1.801	A	0.9691
1169	8.555	0.7258	A	0.9691
1162	8.605	13.87	A	0.9691
1149	8.703	38.36	A	0.9691
1143	8.746	33.61	A	0.9691
1129	8.86	11.61	A	0.9691
1122	8.915	61.3	A	0.9691
1118	8.948	50.88	A	0.9691
1109	9.013	0.912	A	0.9691
1103	9.07	4.41	A	0.9691
1087	9.197	7.265	A	0.9691
1081	9.255	6.876	A	0.9691
1076	9.297	11.12	A	0.9794
1071	9.335	1.86	A	0.9794
1069	9.356	11.56	A	0.9794
1064	9.401	6.221	A	0.9794
1057	9.456	0.9306	A	0.9794
1040	9.616	34.64	A	0.9794
1030	9.704	6.651	A	0.9794
1002	9.977	9.057	A	0.9794
1001	9.994	0.3154	A	0.9794
988.5	10.12	2.736	A	0.9794
977.6	10.23	0.01	A	0.9794
973	10.28	0.01	A	0.9794
972.3	10.29	0.0521	A	0.9794
964.6	10.37	0.1091	A	0.9794
957.6	10.44	0.0698	A	0.9794
944.2	10.59	0.0359	A	0.9794
939.9	10.64	1.415	A	0.9794
937.6	10.67	0.1894	A	0.9794
928.5	10.77	0.6807	A	0.9794
925.5	10.8	0.638	A	0.9794
919.3	10.88	0.1588	A	0.9794
911.9	10.97	3.958	A	0.9794
910.2	10.99	0.0226	A	0.9794
899.4	11.12	14.4	A	0.9794
891.1	11.22	0.0857	A	0.9794
878.5	11.38	0.0801	A	0.9794
865.6	11.55	19.02	A	0.9794
858.3	11.65	3.795	A	0.9794
857.6	11.66	4.248	A	0.9794
852.5	11.73	0.1588	A	0.9794
851.1	11.75	0.0265	A	0.9794
836.4	11.96	6.381	A	0.9794
835.1	11.97	13.81	A	0.9794
834.4	11.98	14.88	A	0.9794
818.2	12.22	11.16	A	0.9794
810.4	12.34	9.869	A	0.9794
804.6	12.43	27.94	A	0.9794
800.5	12.49	6.42	A	0.9794
793.7	12.6	2.465	A	0.9794
790.1	12.66	6.258	A	0.9794
786.3	12.72	56.65	A	0.9794
767	13.04	4.111	A	0.9794
759.7	13.16	13.43	A	0.9794
759.4	13.17	26.2	A	0.9794
756.5	13.22	56.15	A	0.9794
755.2	13.24	66.28	A	0.9794
748.2	13.37	4.962	A	0.9794
744.7	13.43	15.15	A	0.9794
743.1	13.46	2.505	A	0.9794
737.7	13.56	8.239	A	0.9794
729.4	13.71	0.4931	A	0.9794
724.6	13.8	12.93	A	0.9794
721.9	13.85	1.085	A	0.9794
717.8	13.93	0.8234	A	0.9794
716.2	13.96	0.2835	A	0.9794
711.5	14.05	0.0174	A	0.9794
704.9	14.19	1.83	A	0.9794
696.9	14.35	3.377	A	0.9794
688.7	14.52	7.535	A	0.9794
685.5	14.59	1.29	A	0.9794
678.9	14.73	0.6294	A	0.9794
670.3	14.92	44.18	A	0.9794
668.6	14.96	0.3093	A	0.9794
661.5	15.12	0.1622	A	0.9794
650.9	15.36	3.472	A	0.9794
638.8	15.65	0.987	A	0.9794
636.2	15.72	0.0145	A	0.9794
633.7	15.78	19.82	A	0.9794
627.6	15.93	1.044	A	0.9794
620.5	16.12	0.6525	A	0.9794
619.9	16.13	1.432	A	0.9794
612.8	16.32	18.55	A	0.9794
610.4	16.38	0.2886	A	0.9794
600.2	16.66	1.373	A	0.9794
593.6	16.85	1.552	A	0.9794
586.6	17.05	0.546	A	0.9794
584.8	17.1	0.3117	A	0.9794
579	17.27	0.0209	A	0.9794
575.5	17.37	0.0277	A	0.9794
567.3	17.63	1.52	A	0.9794
552.8	18.09	0.3141	A	0.9794
548.6	18.23	0.3827	A	0.9794
541.5	18.47	0.5053	A	0.9794
536.7	18.63	2.14	A	0.9794
531.9	18.8	1.222	A	0.9794
529.8	18.87	0.1349	A	0.9794
524.1	19.08	3.236	A	0.9794
499.6	20.02	4.384	A	0.9794
496.9	20.12	1.9	A	0.9794
485.8	20.58	0.0332	A	0.9794
483	20.7	3.76	A	0.9794
481.6	20.76	0.68	A	0.9794
475.4	21.03	1.527	A	0.9794
467.3	21.4	0.0568	A	0.9794
463.6	21.57	0.2541	A	0.9794
461.5	21.67	0.4511	A	0.9794
460.6	21.71	0.2219	A	0.9794
440.4	22.71	4.51	A	0.9794
434.5	23.01	0.379	A	0.9794
432.7	23.11	0.5922	A	0.9794
427.9	23.37	0.9515	A	0.9794
403.5	24.78	0.0844	A	0.9794
398	25.12	1.232	A	0.9794
370.1	27.02	0.4691	A	0.9794
356.1	28.09	2.445	A	0.9794
344.3	29.05	0.2803	A	0.9794
331.6	30.16	0.7541	A	0.9794
329.9	30.31	20.25	A	0.9794
318.7	31.38	0.7661	A	0.9794
316.5	31.6	0.5373	A	0.9794
312.8	31.97	13.45	A	0.9794
301.8	33.13	0.367	A	0.9794
296	33.79	0.287	A	0.9794
293.6	34.06	0.2689	A	0.9794
290.5	34.43	1.31	A	0.9794
283	35.34	1.18	A	0.9794
262.2	38.14	0.1083	A	0.9794
250.7	39.89	1.228	A	0.9794
245.1	40.79	0.6982	A	0.9794
213	46.95	0.1103	A	0.9794
204.7	48.84	0.2309	A	0.9794
176.2	56.74	0.0382	A	0.9794
168.2	59.45	0.9022	A	0.9794
157.4	63.53	1.121	A	0.9794
154.6	64.66	0.2098	A	0.9794
145.9	68.55	0.8708	A	0.9794
128.9	77.6	0.671	A	0.9794
121.1	82.57	1.736	A	0.9794
111.9	89.4	0.7083	A	0.9794
96.63	103.5	0.0197	A	0.9794
78.7	127.1	0.3976	A	0.9794
76.1	131.4	0.1478	A	0.9794
71.06	140.7	0.2658	A	0.9794
59.61	167.8	0.0501	A	0.9794
45.26	220.9	0.1217	A	0.9794
41.31	242	0.5884	A	0.9794
27.27	366.7	0.1468	A	0.9794
21.31	469.2	0.0304	A	0.9794
13.05	766.1	0.0399	A	0.9794
6.994	1430	0.0024	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