NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3125	3.2	1.578	A	0.9595
3123	3.202	55.65	A	0.9595
3106	3.219	73.38	A	0.9595
3103	3.223	161.1	A	0.9595
3102	3.224	127.4	A	0.9595
3101	3.225	108.4	A	0.9595
3099	3.227	77.25	A	0.9595
3094	3.232	17.41	A	0.9595
3094	3.232	11.65	A	0.9595
3093	3.233	2.926	A	0.9595
3086	3.24	0.3393	A	0.9595
3084	3.242	4.566	A	0.9595
3083	3.244	4.051	A	0.9595
3081	3.246	2.792	A	0.9595
3079	3.248	20.37	A	0.9595
3070	3.257	5.665	A	0.9595
3067	3.26	21.93	A	0.9595
3064	3.264	19.62	A	0.9595
3061	3.267	129.8	A	0.9595
3058	3.27	96.73	A	0.9595
3055	3.273	73.4	A	0.9595
3048	3.281	36.31	A	0.9595
3043	3.286	14.96	A	0.9595
3040	3.289	31.56	A	0.9595
3039	3.29	118.9	A	0.9595
3037	3.293	27.37	A	0.9595
1581	6.324	14.71	A	0.9523
1581	6.326	6.284	A	0.9523
1579	6.332	2.007	A	0.9523
1571	6.365	58.53	A	0.9523
1568	6.379	33.99	A	0.9523
1559	6.415	185.5	A	0.9523
1554	6.436	288	A	0.9523
1552	6.442	13.64	A	0.9523
1547	6.465	397.8	A	0.9523
1541	6.49	638.9	A	0.9523
1533	6.521	407.7	A	0.9523
1529	6.541	1594	A	0.9523
1525	6.557	52.29	A	0.9523
1520	6.578	396.4	A	0.9523
1514	6.604	102.9	A	0.9523
1506	6.639	14.64	A	0.9523
1494	6.696	30.19	A	0.9523
1484	6.737	19.46	A	0.9523
1478	6.766	43.29	A	0.9523
1468	6.813	112.6	A	0.9523
1462	6.841	98.96	A	0.9523
1460	6.85	274.6	A	0.9523
1457	6.861	79.58	A	0.9523
1455	6.873	109.7	A	0.9523
1447	6.913	131.5	A	0.9523
1438	6.956	72.67	A	0.9523
1426	7.012	16.2	A	0.9523
1420	7.043	58.34	A	0.9523
1413	7.079	24.19	A	0.9523
1411	7.088	305.9	A	0.9523
1394	7.173	962.4	A	0.9523
1381	7.241	86.01	A	0.9523
1370	7.299	348.5	A	0.9523
1363	7.337	8.848	A	0.9523
1358	7.361	111.5	A	0.9523
1349	7.412	62.66	A	0.9523
1347	7.425	66.68	A	0.9523
1336	7.483	31.1	A	0.9523
1334	7.496	5.956	A	0.9523
1328	7.53	261.2	A	0.9523
1325	7.546	179.6	A	0.9523
1319	7.579	101.6	A	0.9523
1316	7.598	158.7	A	0.9523
1313	7.617	288.9	A	0.9523
1304	7.67	204.1	A	0.9523
1303	7.677	39.71	A	0.9523
1296	7.718	168	A	0.9523
1291	7.745	101.5	A	0.9523
1290	7.752	23.43	A	0.9523
1280	7.815	6.732	A	0.9523
1276	7.839	476.5	A	0.9523
1273	7.858	252.5	A	0.9523
1265	7.903	44.13	A	0.9523
1259	7.944	10.15	A	0.9523
1253	7.983	671.8	A	0.9523
1250	8	26.51	A	0.9523
1242	8.048	23	A	0.9523
1242	8.051	127.6	A	0.9523
1237	8.082	1090	A	0.9523
1224	8.172	602.4	A	0.9523
1220	8.199	778.3	A	0.9523
1217	8.219	199.4	A	0.9523
1195	8.368	265.9	A	0.9523
1194	8.378	490.2	A	0.9523
1178	8.49	136.7	A	0.9523
1175	8.512	24	A	0.9523
1173	8.527	18.78	A	0.9523
1169	8.553	58.32	A	0.9523
1155	8.658	3.588	A	0.9523
1142	8.756	181	A	0.9523
1136	8.801	35.8	A	0.9523
1114	8.976	1327	A	0.9523
1110	9.01	60.94	A	0.9523
1108	9.028	2243	A	0.9523
1104	9.058	147.2	A	0.9523
1092	9.154	171.2	A	0.9523
1088	9.188	0.0635	A	0.9523
1076	9.292	192.2	A	0.9523
1068	9.364	354.3	A	0.9523
1058	9.447	60.74	A	0.9563
1050	9.523	53.26	A	0.9563
1048	9.541	52.57	A	0.9563
1037	9.646	72.03	A	0.9563
1032	9.693	662.9	A	0.9563
1015	9.853	408	A	0.9563
1007	9.93	4.684	A	0.9563
990.2	10.1	247.2	A	0.9563
986.2	10.14	16.89	A	0.9563
982.8	10.17	768	A	0.9563
965	10.36	0.5854	A	0.9563
960.4	10.41	0.0893	A	0.9563
953.8	10.48	0.265	A	0.9563
950.8	10.52	1.583	A	0.9563
941.9	10.62	5.294	A	0.9563
931	10.74	4.804	A	0.9563
928.7	10.77	0.1022	A	0.9563
923.8	10.82	1.962	A	0.9563
922.7	10.84	0.7561	A	0.9563
918	10.89	0.1234	A	0.9563
908.1	11.01	3.656	A	0.9563
902.2	11.08	0.0149	A	0.9563
877.3	11.4	2.628	A	0.9563
874.4	11.44	10.63	A	0.9563
859.6	11.63	674.1	A	0.9563
848.4	11.79	1.329	A	0.9563
844.4	11.84	2.643	A	0.9563
841.9	11.88	33.49	A	0.9563
838.8	11.92	1.908	A	0.9563
834.2	11.99	0.2539	A	0.9563
827.2	12.09	6.764	A	0.9563
811.7	12.32	22.03	A	0.9563
804.3	12.43	5.948	A	0.9563
803	12.45	1.361	A	0.9563
796.6	12.55	15.91	A	0.9563
795.5	12.57	15.63	A	0.9563
786.4	12.72	0.7737	A	0.9563
784.8	12.74	6.582	A	0.9563
780.4	12.81	44.89	A	0.9563
778.1	12.85	5.418	A	0.9563
773	12.94	264.5	A	0.9563
765.4	13.07	1.366	A	0.9563
759.8	13.16	3.3	A	0.9563
759.1	13.17	6.18	A	0.9563
750.4	13.33	64.39	A	0.9563
746.5	13.4	59.71	A	0.9563
741.9	13.48	43.64	A	0.9563
735.8	13.59	61.19	A	0.9563
729.9	13.7	7.598	A	0.9563
723.1	13.83	0.2553	A	0.9563
721.9	13.85	4.901	A	0.9563
718.6	13.92	4.067	A	0.9563
707	14.15	0.7139	A	0.9563
701.3	14.26	0.3757	A	0.9563
694.4	14.4	65.3	A	0.9563
684.6	14.61	21.29	A	0.9563
681.8	14.67	8.828	A	0.9563
677.2	14.77	0.669	A	0.9563
669.2	14.94	1.399	A	0.9563
656.9	15.22	27.11	A	0.9563
650.3	15.38	10.87	A	0.9563
640.2	15.62	7.125	A	0.9563
636.3	15.72	0.3118	A	0.9563
625.5	15.99	0.8087	A	0.9563
623.9	16.03	5.335	A	0.9563
620.3	16.12	1.967	A	0.9563
615	16.26	4.556	A	0.9563
612.8	16.32	2.309	A	0.9563
603.3	16.57	0.1239	A	0.9563
594.1	16.83	1.044	A	0.9563
579.2	17.26	1.4	A	0.9563
573.8	17.43	25.04	A	0.9563
570.9	17.52	84.88	A	0.9563
561.7	17.8	2.004	A	0.9563
551.7	18.13	0.5453	A	0.9563
551.2	18.14	0.8954	A	0.9563
530.5	18.85	0.1928	A	0.9563
527.4	18.96	0.0881	A	0.9563
526.7	18.99	8.787	A	0.9563
503.6	19.86	2.965	A	0.9563
501.2	19.95	1.406	A	0.9563
487.4	20.52	0.444	A	0.9563
485.9	20.58	2.97	A	0.9563
472.7	21.16	0.4203	A	0.9563
469.7	21.29	31.25	A	0.9563
468.2	21.36	0.4273	A	0.9563
459.1	21.78	0.6433	A	0.9563
458.7	21.8	3.364	A	0.9563
447.9	22.33	3.716	A	0.9563
430.6	23.22	144.1	A	0.9563
424.5	23.56	16.83	A	0.9563
424.4	23.56	0.3791	A	0.9563
415.3	24.08	210.4	A	0.9563
404.9	24.7	8.516	A	0.9563
396.6	25.22	59.94	A	0.9563
382.1	26.17	13.39	A	0.9563
370.8	26.97	30.79	A	0.9563
335.4	29.81	16.16	A	0.9563
329.5	30.35	0.0523	A	0.9563
320.6	31.19	0.2743	A	0.9563
311.3	32.13	9.113	A	0.9563
301.8	33.14	0.0043	A	0.9563
296.4	33.74	0.7536	A	0.9563
291.1	34.35	5.154	A	0.9563
287.2	34.82	3.533	A	0.9563
282.4	35.42	0.3811	A	0.9563
276.7	36.14	57.11	A	0.9563
261.4	38.25	0.6557	A	0.9563
256.2	39.04	0.6288	A	0.9563
207.4	48.21	1.917	A	0.9563
185.7	53.84	33.11	A	0.9563
167.7	59.62	1.382	A	0.9563
157.6	63.46	0.2655	A	0.9563
148	67.55	0.8012	A	0.9563
145.8	68.57	0.5053	A	0.9563
132	75.74	15.93	A	0.9563
117.3	85.29	0.3712	A	0.9563
108.9	91.85	0.0705	A	0.9563
101.8	98.22	1.614	A	0.9563
79.77	125.4	0.4505	A	0.9563
72.97	137	0.0552	A	0.9563
70.4	142	0.0426	A	0.9563
63.38	157.8	0.325	A	0.9563
53.66	186.4	0.5384	A	0.9563
31.12	321.4	0.0081	A	0.9563
28.64	349.2	0.0116	A	0.9563
21.44	466.3	0.0713	A	0.9563
9.977	1002	0.0602	A	0.9563
7.908	1265	0.0066	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