NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.172	5.15	A	0.9597
3151	3.173	7.852	A	0.9597
3139	3.186	26.31	A	0.9597
3138	3.187	26.34	A	0.9597
3132	3.193	4.355	A	0.9597
3131	3.193	2.96	A	0.9597
3129	3.196	57.77	A	0.9597
3126	3.199	17.54	A	0.9597
3125	3.2	28.94	A	0.9597
3119	3.206	2.194	A	0.9597
3116	3.209	0.9251	A	0.9597
3114	3.211	3.494	A	0.9597
3112	3.214	2.553	A	0.9597
3109	3.216	1.336	A	0.9597
3108	3.218	7.115	A	0.9597
3107	3.218	11.74	A	0.9597
3107	3.219	7.842	A	0.9597
3106	3.22	0.4769	A	0.9597
3104	3.222	15.7	A	0.9597
3101	3.225	11.6	A	0.9597
3095	3.231	6.557	A	0.9597
3092	3.234	16.22	A	0.9597
3091	3.235	6.251	A	0.9597
3090	3.236	0.8605	A	0.9597
3089	3.237	5.035	A	0.9597
3085	3.242	5.185	A	0.9597
3084	3.242	0.0664	A	0.9597
3081	3.246	0.1056	A	0.9597
1610	6.212	1.027	A	0.9691
1607	6.225	365.7	A	0.9691
1606	6.228	13.52	A	0.9691
1602	6.243	109.2	A	0.9691
1595	6.268	993.3	A	0.9691
1594	6.275	540.6	A	0.9691
1587	6.3	504.6	A	0.9691
1585	6.31	2400	A	0.9691
1579	6.335	311.8	A	0.9691
1568	6.379	4.349	A	0.9691
1562	6.401	879.3	A	0.9691
1560	6.41	100.3	A	0.9691
1553	6.44	124.1	A	0.9691
1550	6.453	109	A	0.9691
1536	6.51	0.5583	A	0.9691
1531	6.53	26.84	A	0.9691
1530	6.537	5.554	A	0.9691
1525	6.559	0.6356	A	0.9691
1515	6.599	19.71	A	0.9691
1505	6.643	61.65	A	0.9691
1499	6.672	85.65	A	0.9691
1494	6.692	183.8	A	0.9691
1484	6.737	5.242	A	0.9691
1483	6.745	8.873	A	0.9691
1480	6.758	140.2	A	0.9691
1478	6.764	72.58	A	0.9691
1470	6.802	26.24	A	0.9691
1467	6.817	55.43	A	0.9691
1459	6.852	32.71	A	0.9691
1454	6.876	33.36	A	0.9691
1443	6.928	8.393	A	0.9691
1439	6.949	18.25	A	0.9691
1436	6.963	49.52	A	0.9691
1427	7.007	28.61	A	0.9691
1415	7.068	2.124	A	0.9691
1400	7.141	37.16	A	0.9691
1399	7.149	15.81	A	0.9691
1396	7.166	22.65	A	0.9691
1381	7.24	41.64	A	0.9691
1376	7.267	57.78	A	0.9691
1369	7.307	49.68	A	0.9691
1367	7.315	143.7	A	0.9691
1360	7.351	63.58	A	0.9691
1358	7.361	64.46	A	0.9691
1356	7.377	16.06	A	0.9691
1349	7.41	0.2364	A	0.9691
1344	7.442	191.7	A	0.9691
1339	7.468	59.46	A	0.9691
1338	7.475	582.2	A	0.9691
1334	7.495	68.48	A	0.9691
1329	7.525	252.9	A	0.9691
1324	7.554	335.9	A	0.9691
1318	7.588	18.72	A	0.9691
1309	7.642	12.39	A	0.9691
1303	7.677	291.8	A	0.9691
1297	7.709	0.2368	A	0.9691
1291	7.748	126.3	A	0.9691
1286	7.777	98.2	A	0.9691
1280	7.811	107.9	A	0.9691
1267	7.894	63.92	A	0.9691
1266	7.899	546.7	A	0.9691
1262	7.924	138.2	A	0.9691
1257	7.955	10.35	A	0.9691
1254	7.977	211.8	A	0.9691
1252	7.986	439.5	A	0.9691
1251	7.996	29.51	A	0.9691
1244	8.037	1457	A	0.9691
1242	8.05	1032	A	0.9691
1234	8.102	195.7	A	0.9691
1224	8.172	0.3974	A	0.9691
1205	8.298	65.87	A	0.9691
1200	8.33	2.249	A	0.9691
1196	8.36	140.7	A	0.9691
1192	8.389	48.94	A	0.9691
1179	8.479	4.677	A	0.9691
1178	8.487	48.24	A	0.9691
1177	8.499	6.589	A	0.9691
1156	8.653	22.91	A	0.9691
1150	8.696	8.385	A	0.9691
1133	8.823	88.03	A	0.9691
1122	8.915	0.7022	A	0.9691
1117	8.949	17.04	A	0.9691
1111	9.004	77.92	A	0.9691
1107	9.034	3.17	A	0.9691
1103	9.064	294.7	A	0.9691
1088	9.194	72.53	A	0.9794
1085	9.218	1.338	A	0.9691
1083	9.233	34.94	A	0.9794
1068	9.366	6.87	A	0.9794
1065	9.393	79.5	A	0.9794
1063	9.409	46.49	A	0.9794
1053	9.5	7.191	A	0.9794
1043	9.59	5.035	A	0.9794
1020	9.799	54.76	A	0.9794
995.9	10.04	3.526	A	0.9794
994.6	10.05	1.215	A	0.9794
993.5	10.07	0.1045	A	0.9794
989.2	10.11	5.307	A	0.9794
987.4	10.13	3.049	A	0.9794
987.2	10.13	0.9785	A	0.9794
977.6	10.23	0.0107	A	0.9794
974.7	10.26	0.0337	A	0.9794
968.4	10.33	0.0149	A	0.9794
966.7	10.34	0.0632	A	0.9794
955.9	10.46	0.2216	A	0.9794
948.8	10.54	16.09	A	0.9794
945.1	10.58	0.0041	A	0.9794
942.2	10.61	0.0551	A	0.9794
938.5	10.66	0.2617	A	0.9794
925	10.81	0.1177	A	0.9794
908.6	11.01	0.286	A	0.9794
905.1	11.05	0.0727	A	0.9794
901.2	11.1	0.1982	A	0.9794
896.2	11.16	0.8882	A	0.9794
890.6	11.23	44.57	A	0.9794
883.7	11.32	0.5589	A	0.9794
858.1	11.65	23.13	A	0.9794
857	11.67	0.1151	A	0.9794
856.8	11.67	0.1103	A	0.9794
838.1	11.93	11.31	A	0.9794
834.3	11.99	27.35	A	0.9794
813.3	12.3	40.14	A	0.9794
812.3	12.31	5.455	A	0.9794
811.4	12.32	1.936	A	0.9794
807.9	12.38	6.513	A	0.9794
804	12.44	5.357	A	0.9794
801.9	12.47	7.029	A	0.9794
800	12.5	8.048	A	0.9794
794.4	12.59	40.7	A	0.9794
794.2	12.59	56.62	A	0.9794
781	12.8	2.877	A	0.9794
769.9	12.99	88.44	A	0.9794
768.1	13.02	33.87	A	0.9794
763.5	13.1	32.52	A	0.9794
762.5	13.11	60.47	A	0.9794
756.7	13.22	86.56	A	0.9794
746	13.4	0.5317	A	0.9794
742.7	13.46	11.22	A	0.9794
739.9	13.52	4.626	A	0.9794
728.4	13.73	2.94	A	0.9794
725.4	13.79	40.58	A	0.9794
718.2	13.92	0.1888	A	0.9794
715.9	13.97	0.3485	A	0.9794
707.6	14.13	0.325	A	0.9794
701.3	14.26	1.112	A	0.9794
699.5	14.3	1.128	A	0.9794
694	14.41	5.545	A	0.9794
693.9	14.41	2.436	A	0.9794
685.2	14.59	7.152	A	0.9794
684.4	14.61	4.786	A	0.9794
678.1	14.75	16.27	A	0.9794
661.9	15.11	137.9	A	0.9794
653	15.31	10.98	A	0.9794
644.9	15.51	0.0662	A	0.9794
642.9	15.56	13.94	A	0.9794
633.9	15.78	0.441	A	0.9794
628	15.92	19.23	A	0.9794
620.8	16.11	71.97	A	0.9794
615.7	16.24	0.4	A	0.9794
614.5	16.27	4.059	A	0.9794
608.4	16.44	1.711	A	0.9794
607.4	16.46	0.6947	A	0.9794
601.9	16.61	0.2476	A	0.9794
597.3	16.74	18	A	0.9794
590	16.95	2.602	A	0.9794
581.3	17.2	1.377	A	0.9794
569.1	17.57	2.214	A	0.9794
566.1	17.66	2.084	A	0.9794
561.2	17.82	2.409	A	0.9794
555.2	18.01	0.5739	A	0.9794
533.3	18.75	0.2882	A	0.9794
528.5	18.92	1.269	A	0.9794
525.1	19.04	0.1896	A	0.9794
520.4	19.22	0.8168	A	0.9794
515.4	19.4	0.1671	A	0.9794
495.2	20.2	3.01	A	0.9794
488.9	20.45	12.8	A	0.9794
485.1	20.61	1.563	A	0.9794
480.9	20.8	0.5001	A	0.9794
480.1	20.83	5.898	A	0.9794
470.1	21.27	0.2461	A	0.9794
462.8	21.61	0.3027	A	0.9794
452.5	22.1	0.4396	A	0.9794
451.3	22.16	0.1913	A	0.9794
442.8	22.58	5.46	A	0.9794
437	22.89	1.044	A	0.9794
424.7	23.54	17.53	A	0.9794
421.5	23.72	0.9371	A	0.9794
414	24.15	16.64	A	0.9794
408	24.51	3.512	A	0.9794
405.4	24.67	0.8719	A	0.9794
394.5	25.35	10.02	A	0.9794
387.6	25.8	0.1315	A	0.9794
380.4	26.29	0.4016	A	0.9794
359.1	27.85	1.369	A	0.9794
347.4	28.79	2.872	A	0.9794
341.6	29.27	0.0413	A	0.9794
325.1	30.76	0.041	A	0.9794
318.6	31.39	0.0015	A	0.9794
310.8	32.17	14.89	A	0.9794
306.9	32.58	0.0252	A	0.9794
292.7	34.16	8.473	A	0.9794
289.7	34.52	0.5321	A	0.9794
282.3	35.43	0.3681	A	0.9794
265.1	37.73	0.3821	A	0.9794
261.4	38.26	0.9542	A	0.9794
249.2	40.12	0.0322	A	0.9794
238	42.02	15.88	A	0.9794
207.2	48.26	1.567	A	0.9794
201.4	49.65	1.407	A	0.9794
178.3	56.08	0.303	A	0.9794
165.3	60.51	0.051	A	0.9794
139.6	71.61	0.4284	A	0.9794
132.6	75.43	0.5626	A	0.9794
125.5	79.67	0.0851	A	0.9794
124.4	80.39	2.309	A	0.9794
122	81.94	0.6773	A	0.9794
117.5	85.14	1.791	A	0.9794
112.5	88.85	0.6744	A	0.9794
108.3	92.34	2.51	A	0.9794
68.29	146.4	1	A	0.9794
65.6	152.4	0.276	A	0.9794
65.03	153.8	0.0203	A	0.9794
47.35	211.2	0.0369	A	0.9794
37.49	266.7	0.0615	A	0.9794
33.55	298	0.0843	A	0.9794
18.47	541.4	0.0969	A	0.9794
15.83	631.8	0.0222	A	0.9794
7.386	1354	0.0285	A	0.9794
4.484	2230	0.0583	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