NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	2.696	A	0.9595
3127	3.198	7.488	B	0.9595
3126	3.199	32.59	A	0.9595
3125	3.2	24.71	B	0.9595
3113	3.212	63.14	A	0.9595
3102	3.223	4.764	A	0.9595
3097	3.229	231.1	B	0.9595
3097	3.229	126.9	A	0.9595
3093	3.233	40.38	B	0.9595
3091	3.235	0.0625	A	0.9595
3090	3.236	0.511	B	0.9595
3090	3.236	8.966	A	0.9595
3087	3.24	54.34	B	0.9595
3084	3.243	43.48	A	0.9595
3081	3.246	65.19	B	0.9595
3078	3.249	9.305	A	0.9595
3077	3.25	11.27	B	0.9595
3077	3.25	4.836	A	0.9595
3063	3.265	56.74	A	0.9595
3063	3.265	26.96	B	0.9595
3058	3.27	1.47	A	0.9595
3058	3.27	93.59	B	0.9595
3057	3.271	77.31	B	0.9595
3057	3.271	95.12	A	0.9595
3044	3.285	22.02	A	0.9595
3044	3.285	5.335	B	0.9595
3041	3.289	8.971	A	0.9595
3040	3.289	25.51	B	0.9595
3038	3.292	7.011	B	0.9595
3038	3.292	33.45	A	0.9595
1585	6.309	30.95	B	0.9523
1583	6.318	1.39	A	0.9523
1578	6.337	31.37	B	0.9523
1572	6.36	166	A	0.9523
1569	6.375	65.51	B	0.9523
1568	6.377	34.99	A	0.9523
1547	6.462	339.1	B	0.9523
1546	6.468	1.31	A	0.9523
1539	6.496	0.6994	A	0.9523
1539	6.498	261.3	B	0.9523
1532	6.527	284.8	B	0.9523
1531	6.53	75.88	A	0.9523
1528	6.546	395.3	B	0.9523
1512	6.613	64.63	A	0.9523
1503	6.653	0.903	A	0.9523
1502	6.658	567.8	B	0.9523
1491	6.706	88.77	A	0.9523
1488	6.721	126.9	B	0.9523
1482	6.746	0.6896	A	0.9523
1479	6.761	191.2	B	0.9523
1468	6.814	5.891	A	0.9523
1466	6.82	59.47	B	0.9523
1455	6.871	80.89	B	0.9523
1442	6.934	2.19	A	0.9523
1442	6.936	18.99	B	0.9523
1437	6.959	2.663	A	0.9523
1431	6.989	251.4	B	0.9523
1430	6.993	144.9	A	0.9523
1424	7.021	92.88	B	0.9523
1419	7.046	243.5	A	0.9523
1405	7.118	1231	B	0.9523
1399	7.149	10.9	A	0.9523
1388	7.202	99.76	B	0.9523
1387	7.212	0.1031	A	0.9523
1381	7.242	43.68	A	0.9523
1378	7.259	101.4	B	0.9523
1341	7.459	58.82	B	0.9523
1330	7.516	0.148	A	0.9523
1324	7.556	16.39	B	0.9523
1321	7.57	1.142	A	0.9523
1318	7.585	243.5	B	0.9523
1315	7.606	53.26	A	0.9523
1313	7.619	91.3	B	0.9523
1308	7.646	40.9	A	0.9523
1306	7.659	471.6	B	0.9523
1305	7.664	56.55	A	0.9523
1297	7.711	53.77	A	0.9523
1296	7.715	135.5	B	0.9523
1293	7.732	573.4	A	0.9523
1292	7.74	10.08	B	0.9523
1290	7.751	1.819	B	0.9523
1276	7.838	34.45	A	0.9523
1273	7.857	164	B	0.9523
1257	7.954	23.74	A	0.9523
1246	8.027	333.2	B	0.9523
1238	8.078	426	B	0.9523
1236	8.09	20.38	A	0.9523
1227	8.151	96.98	A	0.9523
1223	8.177	865	B	0.9523
1219	8.201	73.1	B	0.9523
1209	8.271	2943	B	0.9523
1207	8.283	4.259	A	0.9523
1199	8.339	136.7	A	0.9523
1190	8.403	0.5907	B	0.9523
1179	8.48	5.076	A	0.9523
1177	8.499	79.89	A	0.9523
1175	8.509	448.9	B	0.9523
1173	8.528	517.7	B	0.9523
1171	8.542	26.25	A	0.9523
1170	8.546	116	B	0.9523
1169	8.554	35.68	A	0.9523
1125	8.889	1.154	A	0.9523
1124	8.898	2.62	B	0.9523
1108	9.024	0.0156	A	0.9523
1107	9.034	1.822	B	0.9523
1097	9.114	0.1036	A	0.9523
1096	9.124	131	B	0.9523
1061	9.426	0.6104	A	0.9563
1057	9.457	1.142	B	0.9563
1055	9.477	1.484	A	0.9563
1053	9.496	302.3	B	0.9563
1050	9.527	65.81	A	0.9563
1049	9.532	270.5	B	0.9563
1044	9.575	2.253	B	0.9563
1043	9.588	11.3	A	0.9563
1026	9.751	8.778	B	0.9563
1011	9.891	82.77	B	0.9563
1007	9.927	1.282	A	0.9563
995.5	10.05	1.447	A	0.9563
988.3	10.12	230.9	B	0.9563
988.1	10.12	3.316	A	0.9563
986.4	10.14	0.484	A	0.9563
965.2	10.36	0.033	B	0.9563
965	10.36	0.0224	A	0.9563
956.1	10.46	0.0122	B	0.9563
956	10.46	0.0017	A	0.9563
955	10.47	0.2421	B	0.9563
953.5	10.49	0.0277	A	0.9563
927.8	10.78	4.961	B	0.9563
927.3	10.78	0.0478	A	0.9563
916	10.92	4.172	B	0.9563
914.5	10.93	0.0022	A	0.9563
912.9	10.95	0.0207	B	0.9563
912.6	10.96	0.004	A	0.9563
895.8	11.16	2.585	B	0.9563
865.3	11.56	10.49	B	0.9563
850.1	11.76	6.235	B	0.9563
849.3	11.77	4.44	B	0.9563
848.7	11.78	0.0486	A	0.9563
848.4	11.79	14.39	B	0.9563
846.5	11.81	10.21	A	0.9563
843.1	11.86	2.123	B	0.9563
840.5	11.9	0.0071	A	0.9563
838.2	11.93	0.6433	B	0.9563
838.1	11.93	0.0014	A	0.9563
830.9	12.03	0.0001	A	0.9563
824.6	12.13	15.88	B	0.9563
803.9	12.44	0.0885	A	0.9563
801.4	12.48	39.38	B	0.9563
784.8	12.74	28.01	A	0.9563
779.2	12.83	18.15	B	0.9563
763.7	13.09	0.2548	A	0.9563
761.1	13.14	0.2801	B	0.9563
753.6	13.27	0.0037	A	0.9563
751.8	13.3	27.18	B	0.9563
745.3	13.42	28.14	B	0.9563
745.2	13.42	1.026	A	0.9563
742.8	13.46	234.8	B	0.9563
740.9	13.5	0.167	A	0.9563
732.7	13.65	0.135	A	0.9563
726.3	13.77	5.799	A	0.9563
723.9	13.81	0.6506	A	0.9563
723.4	13.82	3.966	B	0.9563
714.4	14	9.55	B	0.9563
707.3	14.14	0.2308	A	0.9563
707.1	14.14	22.04	B	0.9563
706.4	14.16	14.83	B	0.9563
695.8	14.37	9.804	A	0.9563
694.6	14.4	0.1368	A	0.9563
693.2	14.43	196.3	B	0.9563
688.2	14.53	1.839	B	0.9563
680.6	14.69	1.633	B	0.9563
677.4	14.76	18.33	B	0.9563
662.9	15.09	0	A	0.9563
661	15.13	0.7942	A	0.9563
652.1	15.34	459.7	B	0.9563
649.7	15.39	5.338	A	0.9563
643.9	15.53	10.57	B	0.9563
634.6	15.76	3.233	A	0.9563
626.6	15.96	7.976	B	0.9563
624.6	16.01	2.128	A	0.9563
615.6	16.24	0.6355	A	0.9563
612.1	16.34	2.585	A	0.9563
608.1	16.45	17.14	B	0.9563
588.8	16.98	299.7	B	0.9563
558	17.92	0.092	A	0.9563
555.6	18	0.1553	B	0.9563
555.4	18	0.0061	A	0.9563
554.3	18.04	0.3304	B	0.9563
549.8	18.19	9.908	B	0.9563
529.3	18.89	0.0495	A	0.9563
526.1	19.01	32.72	B	0.9563
525.3	19.04	21.24	A	0.9563
503.3	19.87	0.1329	A	0.9563
492.7	20.3	1932	B	0.9563
481.2	20.78	149	B	0.9563
467.3	21.4	0.0663	A	0.9563
465.3	21.49	23.21	B	0.9563
455.5	21.95	22.91	A	0.9563
447	22.37	1.357	B	0.9563
431.6	23.17	337.3	B	0.9563
431.1	23.2	0.1774	A	0.9563
427.7	23.38	0.1167	A	0.9563
424.3	23.57	48.82	B	0.9563
417.7	23.94	3.229	A	0.9563
408.9	24.45	106.3	B	0.9563
403.9	24.76	2.609	B	0.9563
403	24.81	2.176	A	0.9563
396.8	25.2	8.971	B	0.9563
395.3	25.3	0.6004	A	0.9563
378.8	26.4	0.0713	A	0.9563
363.1	27.54	47.29	B	0.9563
346.1	28.89	1.826	A	0.9563
341.3	29.3	2004	B	0.9563
327.4	30.54	0.0417	A	0.9563
321.3	31.12	441.8	B	0.9563
282.8	35.37	0.8817	A	0.9563
276.6	36.15	8.853	B	0.9563
273.6	36.54	0.0008	A	0.9563
263.5	37.95	1.231	B	0.9563
246.2	40.61	3.869	B	0.9563
222.7	44.9	212.2	B	0.9563
214.1	46.7	0.1329	A	0.9563
207.3	48.24	0.2202	A	0.9563
187.4	53.35	1.279	B	0.9563
163.6	61.14	18.28	B	0.9563
157.6	63.45	0.2697	A	0.9563
156	64.1	9.428	B	0.9563
145	68.96	0.011	A	0.9563
135.4	73.85	0.0008	A	0.9563
127.6	78.34	0.0027	A	0.9563
109.6	91.26	0.2181	B	0.9563
103.1	96.95	1.136	B	0.9563
82.85	120.7	0.2683	B	0.9563
75.78	132	0.0005	A	0.9563
70.29	142.3	0.0002	A	0.9563
69.33	144.2	1.135	B	0.9563
62.13	161	0.0003	A	0.9563
58.34	171.4	1.38	B	0.9563
39.77	251.4	0.0093	A	0.9563
37.3	268.1	0.8721	B	0.9563
31.98	312.7	0.0048	A	0.9563
29.44	339.6	2.927	B	0.9563
9.427	1061	0.0002	A	0.9563
6.713	1490	0.3019	B	0.9563
5.328	1877	0.0006	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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