NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.177	4.722	A	0.9597
3145	3.18	14.17	A	0.9597
3128	3.197	117.8	A	0.9597
3126	3.199	53.01	A	0.9597
3124	3.201	119.8	A	0.9597
3121	3.204	89.98	A	0.9597
3121	3.204	30.62	A	0.9597
3119	3.206	44.15	A	0.9597
3119	3.207	50.96	A	0.9597
3109	3.217	4.474	A	0.9597
3108	3.217	4.681	A	0.9597
3105	3.22	5.005	A	0.9597
3104	3.222	0.5286	A	0.9597
3102	3.223	3.582	A	0.9597
3101	3.225	9.512	A	0.9597
3100	3.226	1.236	A	0.9597
3098	3.227	23.71	A	0.9597
3097	3.229	15.34	A	0.9597
3097	3.229	1.825	A	0.9597
3092	3.234	12.34	A	0.9597
3085	3.242	44.65	A	0.9597
3083	3.243	42.1	A	0.9597
3081	3.246	8.034	A	0.9597
3079	3.248	15.53	A	0.9597
3079	3.248	35.29	A	0.9597
3077	3.25	18.64	A	0.9597
3073	3.254	0.8919	A	0.9597
3071	3.256	0.1938	A	0.9597
1612	6.204	16.27	A	0.9691
1611	6.206	30.05	A	0.9691
1604	6.233	162.7	A	0.9691
1604	6.236	156.3	A	0.9691
1592	6.281	373.4	A	0.9691
1589	6.292	93.3	A	0.9691
1587	6.299	175.6	A	0.9691
1583	6.316	59.88	A	0.9691
1581	6.325	756.4	A	0.9691
1577	6.341	2742	A	0.9691
1573	6.359	612	A	0.9691
1570	6.368	979.9	A	0.9691
1562	6.4	793.9	A	0.9691
1556	6.425	267.5	A	0.9691
1553	6.437	108.9	A	0.9691
1544	6.479	90.57	A	0.9691
1541	6.488	4.248	A	0.9691
1534	6.521	45.11	A	0.9691
1524	6.561	2213	A	0.9691
1506	6.639	245.6	A	0.9691
1503	6.651	8.667	A	0.9691
1494	6.693	152.2	A	0.9691
1489	6.717	24.99	A	0.9691
1487	6.726	28.65	A	0.9691
1483	6.745	103.7	A	0.9691
1477	6.773	205.3	A	0.9691
1475	6.778	393	A	0.9691
1470	6.803	24.59	A	0.9691
1459	6.852	45.24	A	0.9691
1457	6.864	1.57	A	0.9691
1449	6.901	15.63	A	0.9691
1437	6.957	4.567	A	0.9691
1427	7.008	7.175	A	0.9691
1424	7.024	28.04	A	0.9691
1412	7.083	20.07	A	0.9691
1403	7.129	5.355	A	0.9691
1397	7.157	10.39	A	0.9691
1388	7.206	0.7241	A	0.9691
1370	7.297	37.14	A	0.9691
1365	7.327	39.58	A	0.9691
1360	7.354	7.778	A	0.9691
1356	7.374	12.58	A	0.9691
1354	7.386	43.03	A	0.9691
1352	7.398	5.095	A	0.9691
1349	7.414	9.398	A	0.9691
1344	7.439	161.8	A	0.9691
1338	7.473	361.8	A	0.9691
1336	7.485	121.2	A	0.9691
1333	7.501	179.5	A	0.9691
1330	7.519	3.219	A	0.9691
1327	7.536	14.15	A	0.9691
1320	7.577	108.7	A	0.9691
1310	7.632	111.4	A	0.9691
1307	7.65	70.98	A	0.9691
1306	7.656	13.17	A	0.9691
1295	7.72	16.17	A	0.9691
1287	7.767	78.28	A	0.9691
1280	7.81	154.1	A	0.9691
1279	7.818	119	A	0.9691
1267	7.893	44.36	A	0.9691
1262	7.925	50.13	A	0.9691
1260	7.936	37.42	A	0.9691
1253	7.979	114.6	A	0.9691
1250	8.003	411.9	A	0.9691
1245	8.032	22.95	A	0.9691
1244	8.036	204	A	0.9691
1241	8.056	54.85	A	0.9691
1234	8.106	296	A	0.9691
1222	8.18	7690	A	0.9691
1219	8.206	79.53	A	0.9691
1212	8.25	396.2	A	0.9691
1203	8.315	105.7	A	0.9691
1199	8.338	132.7	A	0.9691
1179	8.479	14.4	A	0.9691
1175	8.514	91.73	A	0.9691
1170	8.544	44.12	A	0.9691
1166	8.58	272.5	A	0.9691
1160	8.624	115.2	A	0.9691
1150	8.697	54.12	A	0.9691
1141	8.765	276.5	A	0.9691
1123	8.906	35.69	A	0.9691
1113	8.981	281.9	A	0.9691
1112	8.994	9.534	A	0.9691
1111	9.003	647.2	A	0.9691
1104	9.054	6.745	A	0.9691
1097	9.118	4.381	A	0.9691
1083	9.231	180	A	0.9691
1082	9.245	7.32	A	0.9794
1071	9.341	31.34	A	0.9794
1069	9.357	73.82	A	0.9794
1066	9.385	51.5	A	0.9794
1060	9.434	82.43	A	0.9794
1049	9.534	34.92	A	0.9794
1024	9.763	54.73	A	0.9794
1003	9.974	4.96	A	0.9794
999.9	10	15.86	A	0.9794
994.1	10.06	31.85	A	0.9794
990.2	10.1	1.771	A	0.9794
976.3	10.24	0.0191	A	0.9794
973.2	10.28	0.0355	A	0.9794
959.4	10.42	0.1161	A	0.9794
958.7	10.43	0.0308	A	0.9794
957.5	10.44	0.0163	A	0.9794
950.5	10.52	0.0263	A	0.9794
940.9	10.63	257.5	A	0.9794
936.5	10.68	0.2892	A	0.9794
932.9	10.72	0.2248	A	0.9794
925.9	10.8	0.2649	A	0.9794
916.6	10.91	0.0248	A	0.9794
909.9	10.99	0.502	A	0.9794
892.4	11.21	0.1237	A	0.9794
886.6	11.28	0.2811	A	0.9794
885.2	11.3	0.03	A	0.9794
883.5	11.32	0.0428	A	0.9794
875.9	11.42	0.1209	A	0.9794
863	11.59	0.6529	A	0.9794
852	11.74	0.0332	A	0.9794
851.2	11.75	6.818	A	0.9794
850.9	11.75	26.37	A	0.9794
839.7	11.91	107	A	0.9794
835.1	11.97	16.36	A	0.9794
831.2	12.03	6.218	A	0.9794
819.5	12.2	46.77	A	0.9794
809	12.36	9.926	A	0.9794
808.7	12.37	0.1616	A	0.9794
803.2	12.45	0.769	A	0.9794
800.9	12.49	0.3932	A	0.9794
799.2	12.51	2.653	A	0.9794
791.1	12.64	48.25	A	0.9794
789.1	12.67	2.13	A	0.9794
785.9	12.72	49.49	A	0.9794
781.5	12.8	29.82	A	0.9794
762.8	13.11	32.22	A	0.9794
758.9	13.18	54.61	A	0.9794
754.4	13.26	2.088	A	0.9794
749.9	13.34	57.74	A	0.9794
747	13.39	1.518	A	0.9794
746.1	13.4	0.9174	A	0.9794
737.9	13.55	7.042	A	0.9794
734	13.62	3.088	A	0.9794
730.9	13.68	0.339	A	0.9794
728.5	13.73	6.529	A	0.9794
728.1	13.74	2.722	A	0.9794
715.3	13.98	0.0757	A	0.9794
710.5	14.07	19.69	A	0.9794
710.5	14.08	5.186	A	0.9794
704.9	14.19	0.2787	A	0.9794
695.3	14.38	3.8	A	0.9794
690.9	14.47	0.9967	A	0.9794
687.7	14.54	32.74	A	0.9794
682.3	14.66	12.29	A	0.9794
673.8	14.84	73.06	A	0.9794
662.9	15.08	44.61	A	0.9794
642.4	15.57	0.3903	A	0.9794
639	15.65	10.38	A	0.9794
631.4	15.84	0.4872	A	0.9794
625.4	15.99	3.02	A	0.9794
623.4	16.04	73.86	A	0.9794
620.3	16.12	12.3	A	0.9794
618.8	16.16	24.57	A	0.9794
613.9	16.29	0.1802	A	0.9794
610.8	16.37	5.96	A	0.9794
610.5	16.38	2.922	A	0.9794
609.2	16.41	12.69	A	0.9794
599.7	16.68	8.958	A	0.9794
580.7	17.22	0.9218	A	0.9794
570.7	17.52	1.653	A	0.9794
562.9	17.76	74.62	A	0.9794
556.5	17.97	1.442	A	0.9794
552.2	18.11	1.123	A	0.9794
545.7	18.33	6.461	A	0.9794
529.3	18.89	0.5695	A	0.9794
520.5	19.21	0.1217	A	0.9794
518.3	19.29	0.3351	A	0.9794
510.2	19.6	0.9088	A	0.9794
506.9	19.73	0.1321	A	0.9794
502	19.92	3.082	A	0.9794
492.8	20.29	5.731	A	0.9794
481.9	20.75	0.1977	A	0.9794
480.7	20.81	0.1177	A	0.9794
475.3	21.04	0.7042	A	0.9794
466	21.46	0.2219	A	0.9794
462.6	21.62	4.199	A	0.9794
457.4	21.86	1.313	A	0.9794
451	22.17	32.91	A	0.9794
440.8	22.69	2.921	A	0.9794
435.9	22.94	0.0856	A	0.9794
425.9	23.48	2.721	A	0.9794
421.7	23.71	2.934	A	0.9794
414.1	24.15	4.824	A	0.9794
411.3	24.31	2.123	A	0.9794
404.7	24.71	1.745	A	0.9794
400.9	24.95	15.4	A	0.9794
375.5	26.63	30.62	A	0.9794
338.1	29.58	0.4736	A	0.9794
337.5	29.63	1.198	A	0.9794
324.9	30.78	0.2681	A	0.9794
316.3	31.61	0.2014	A	0.9794
312.9	31.96	0.5005	A	0.9794
308	32.46	22.67	A	0.9794
305.1	32.78	2.242	A	0.9794
301.6	33.15	0.1891	A	0.9794
300.7	33.26	0.9326	A	0.9794
293.6	34.06	0.0262	A	0.9794
284.8	35.11	78.13	A	0.9794
281.1	35.58	1.137	A	0.9794
250.3	39.96	53.77	A	0.9794
244.6	40.88	0.5027	A	0.9794
214.6	46.6	0.0618	A	0.9794
198.7	50.32	21.32	A	0.9794
186.8	53.52	1.288	A	0.9794
153.1	65.32	0.1887	A	0.9794
138.1	72.41	3.196	A	0.9794
134.6	74.27	0.1114	A	0.9794
128.5	77.82	1.914	A	0.9794
126.8	78.86	6.052	A	0.9794
123.6	80.93	2.17	A	0.9794
116.4	85.9	2.631	A	0.9794
108.1	92.5	0.692	A	0.9794
102.7	97.41	1.118	A	0.9794
73.8	135.5	0.3275	A	0.9794
68.64	145.7	0.1242	A	0.9794
63.82	156.7	0.1694	A	0.9794
44.71	223.7	0.043	A	0.9794
30.61	326.7	0.144	A	0.9794
28.22	354.4	0.0261	A	0.9794
20.06	498.6	0.1129	A	0.9794
13.83	723.1	0.0221	A	0.9794
6.068	1648	0.0027	A	0.9794
5.286	1892	0.0148	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