NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3165	3.16	9.926	A	0.9595
3142	3.183	1.69	A	0.9595
3134	3.191	49.87	A	0.9595
3129	3.196	67.06	A	0.9595
3128	3.197	51.1	A	0.9595
3126	3.199	56.56	A	0.9595
3123	3.202	30.27	A	0.9595
3121	3.204	5.097	A	0.9595
3118	3.207	6.49	A	0.9595
3110	3.215	3.481	A	0.9595
3107	3.219	7.02	A	0.9595
3106	3.22	7.017	A	0.9595
3104	3.222	15.29	A	0.9595
3103	3.223	0.4376	A	0.9595
3100	3.225	9.707	A	0.9595
3098	3.228	5.636	A	0.9595
3098	3.228	1.459	A	0.9595
3097	3.229	0.7426	A	0.9595
3087	3.239	22.95	A	0.9595
3086	3.241	20.28	A	0.9595
3084	3.242	23.71	A	0.9595
3083	3.244	23.99	A	0.9595
3078	3.249	10.52	A	0.9595
3074	3.253	1.131	A	0.9595
3073	3.254	0.3723	A	0.9595
3071	3.256	0.2561	A	0.9595
1588	6.298	0.0138	A	0.9523
1586	6.306	12.87	A	0.9523
1584	6.313	0.3864	A	0.9523
1579	6.334	193	A	0.9523
1575	6.35	13.54	A	0.9523
1573	6.359	178.9	A	0.9523
1563	6.396	109.6	A	0.9523
1560	6.411	243.3	A	0.9523
1556	6.426	66.02	A	0.9523
1554	6.436	92.66	A	0.9523
1552	6.444	128.2	A	0.9523
1547	6.463	602.9	A	0.9523
1539	6.499	308.2	A	0.9523
1533	6.524	45.05	A	0.9523
1522	6.57	1.056	A	0.9523
1519	6.581	7.38	A	0.9523
1516	6.595	7.044	A	0.9523
1509	6.626	25.94	A	0.9523
1501	6.66	185.3	A	0.9523
1489	6.715	105.7	A	0.9523
1487	6.726	18.56	A	0.9523
1483	6.744	53.47	A	0.9523
1474	6.785	2.035	A	0.9523
1469	6.808	46.59	A	0.9523
1465	6.826	85.21	A	0.9523
1461	6.844	30.24	A	0.9523
1460	6.85	8.814	A	0.9523
1453	6.882	16.66	A	0.9523
1448	6.906	24.95	A	0.9523
1440	6.944	32.07	A	0.9523
1431	6.988	29.28	A	0.9523
1427	7.01	37.48	A	0.9523
1416	7.064	2.924	A	0.9523
1409	7.096	1.55	A	0.9523
1397	7.159	3.179	A	0.9523
1390	7.195	5.019	A	0.9523
1376	7.266	53.23	A	0.9523
1374	7.278	26.02	A	0.9523
1370	7.298	85.96	A	0.9523
1365	7.325	19.2	A	0.9523
1362	7.34	56.63	A	0.9523
1353	7.388	28.4	A	0.9523
1346	7.429	23.77	A	0.9523
1339	7.469	23.03	A	0.9523
1335	7.49	65.21	A	0.9523
1332	7.505	2.54	A	0.9523
1328	7.527	50.5	A	0.9523
1326	7.544	56.4	A	0.9523
1324	7.554	24.01	A	0.9523
1318	7.589	115	A	0.9523
1314	7.608	6.042	A	0.9523
1311	7.628	11.55	A	0.9523
1308	7.647	52.92	A	0.9523
1305	7.663	299.6	A	0.9523
1304	7.671	277.4	A	0.9523
1285	7.78	195.4	A	0.9523
1283	7.794	43.46	A	0.9523
1276	7.836	48.64	A	0.9523
1269	7.878	280.5	A	0.9523
1268	7.885	82.76	A	0.9523
1265	7.905	55.44	A	0.9523
1262	7.925	528.5	A	0.9523
1256	7.965	29.18	A	0.9523
1254	7.977	130.5	A	0.9523
1245	8.034	129.5	A	0.9523
1240	8.067	80.8	A	0.9523
1232	8.114	28.57	A	0.9523
1225	8.16	421.8	A	0.9523
1218	8.212	91.96	A	0.9523
1212	8.253	8.99	A	0.9523
1199	8.339	13.21	A	0.9523
1196	8.358	13.1	A	0.9523
1189	8.414	12.53	A	0.9523
1188	8.42	0.1655	A	0.9523
1184	8.449	9.028	A	0.9523
1175	8.512	1.584	A	0.9523
1165	8.582	9.556	A	0.9523
1149	8.706	39.95	A	0.9523
1136	8.803	31.02	A	0.9523
1121	8.918	6.851	A	0.9523
1115	8.967	42.6	A	0.9523
1110	9.01	71.08	A	0.9523
1108	9.022	0.3532	A	0.9523
1101	9.079	12.02	A	0.9523
1087	9.204	4.089	A	0.9523
1076	9.29	10.63	A	0.9523
1063	9.406	14.79	A	0.9523
1061	9.423	4.122	A	0.9563
1057	9.459	10.67	A	0.9563
1053	9.498	5.392	A	0.9563
1044	9.577	1.665	A	0.9563
1030	9.711	33.54	A	0.9563
1025	9.757	4.501	A	0.9563
1008	9.92	1.543	A	0.9563
998.6	10.01	0.0136	A	0.9563
995.4	10.05	0.0543	A	0.9563
994.2	10.06	0.8508	A	0.9563
993.3	10.07	9.374	A	0.9563
991.7	10.08	1.997	A	0.9563
988	10.12	0.1875	A	0.9563
982.7	10.18	0.099	A	0.9563
967.5	10.34	0.0652	A	0.9563
962.9	10.39	0.0774	A	0.9563
954	10.48	0.2383	A	0.9563
946.1	10.57	1.938	A	0.9563
945.6	10.57	1.242	A	0.9563
943.8	10.6	0.5955	A	0.9563
941.6	10.62	0.0192	A	0.9563
905.2	11.05	0.1821	A	0.9563
904.8	11.05	3.545	A	0.9563
896.6	11.15	8.686	A	0.9563
895.5	11.17	0.0726	A	0.9563
871	11.48	21.49	A	0.9563
866.1	11.55	11.35	A	0.9563
861.8	11.6	0.0015	A	0.9563
860.4	11.62	1.204	A	0.9563
859.4	11.64	13.07	A	0.9563
859.2	11.64	2.265	A	0.9563
852.6	11.73	0.768	A	0.9563
838.8	11.92	18.9	A	0.9563
829.9	12.05	0.4042	A	0.9563
827.6	12.08	12.58	A	0.9563
823.4	12.15	4.302	A	0.9563
818.9	12.21	10.87	A	0.9563
811	12.33	14.31	A	0.9563
796.1	12.56	54.88	A	0.9563
794.6	12.59	1.561	A	0.9563
782	12.79	24.71	A	0.9563
772.2	12.95	29.73	A	0.9563
768.2	13.02	5.229	A	0.9563
765.8	13.06	2.787	A	0.9563
761.7	13.13	55.63	A	0.9563
759.4	13.17	41.79	A	0.9563
758.9	13.18	45.61	A	0.9563
754.9	13.25	37.78	A	0.9563
746.8	13.39	3.214	A	0.9563
745.6	13.41	51.57	A	0.9563
741.8	13.48	2.694	A	0.9563
740.1	13.51	0.0202	A	0.9563
729.4	13.71	0.0239	A	0.9563
729.1	13.72	12.15	A	0.9563
725.6	13.78	0.9449	A	0.9563
723.8	13.82	1.042	A	0.9563
718.4	13.92	0.7002	A	0.9563
702.6	14.23	2.487	A	0.9563
701	14.27	2.797	A	0.9563
689.7	14.5	13.33	A	0.9563
683.3	14.63	0.252	A	0.9563
672	14.88	41.29	A	0.9563
665.1	15.04	0.16	A	0.9563
658.1	15.2	3.261	A	0.9563
641.5	15.59	0.6881	A	0.9563
639.4	15.64	19.7	A	0.9563
634.7	15.76	1.439	A	0.9563
632.6	15.81	0.3112	A	0.9563
628.5	15.91	1.641	A	0.9563
624.7	16.01	0.5471	A	0.9563
620.8	16.11	17.82	A	0.9563
619.1	16.15	0.2824	A	0.9563
598.9	16.7	2.108	A	0.9563
593.9	16.84	0.4586	A	0.9563
587.7	17.02	2.103	A	0.9563
583.9	17.13	0.0354	A	0.9563
583.3	17.14	0.1884	A	0.9563
574.4	17.41	0.0088	A	0.9563
571.5	17.5	1.077	A	0.9563
555	18.02	0.3941	A	0.9563
546.8	18.29	0.5936	A	0.9563
540.7	18.49	1.241	A	0.9563
538.5	18.57	1.66	A	0.9563
531.9	18.8	1.535	A	0.9563
528.3	18.93	0.5248	A	0.9563
526.5	18.99	3.606	A	0.9563
498.9	20.04	2.294	A	0.9563
496.9	20.12	3.767	A	0.9563
486.6	20.55	0.0166	A	0.9563
484.2	20.65	4.646	A	0.9563
480.3	20.82	0.3855	A	0.9563
475.4	21.03	1.121	A	0.9563
465.3	21.49	0.1335	A	0.9563
462.4	21.63	0.1198	A	0.9563
459.3	21.77	0.5521	A	0.9563
458.7	21.8	0.5065	A	0.9563
437.8	22.84	6.285	A	0.9563
433.2	23.08	0.9418	A	0.9563
431.4	23.18	0.055	A	0.9563
428.3	23.35	1.008	A	0.9563
400	25	0.1153	A	0.9563
397.8	25.14	0.6842	A	0.9563
366.3	27.3	0.5388	A	0.9563
355	28.17	2.458	A	0.9563
342.9	29.16	0.2592	A	0.9563
328.6	30.43	21.16	A	0.9563
326.6	30.62	0.7461	A	0.9563
316.3	31.61	1.051	A	0.9563
315.3	31.72	0.1894	A	0.9563
312.2	32.03	13.26	A	0.9563
298.5	33.5	0.3507	A	0.9563
293.4	34.08	0.0861	A	0.9563
291	34.36	0.3857	A	0.9563
289.1	34.59	1.442	A	0.9563
281.9	35.48	1.205	A	0.9563
260.4	38.4	0.0487	A	0.9563
248.8	40.2	1.178	A	0.9563
243.1	41.13	0.9643	A	0.9563
212.5	47.06	0.0355	A	0.9563
204.3	48.95	0.287	A	0.9563
178.7	55.97	0.0094	A	0.9563
165.5	60.42	1.117	A	0.9563
155.6	64.25	0.5725	A	0.9563
152.6	65.52	0.5761	A	0.9563
147.2	67.94	1.027	A	0.9563
127.5	78.41	0.6607	A	0.9563
120.1	83.28	2.162	A	0.9563
110.2	90.72	0.9304	A	0.9563
95.33	104.9	0.0271	A	0.9563
79.25	126.2	0.1329	A	0.9563
78.03	128.2	0.4139	A	0.9563
72.51	137.9	0.3728	A	0.9563
59.98	166.7	0.0242	A	0.9563
46.74	213.9	0.0726	A	0.9563
41.08	243.4	0.7202	A	0.9563
28.47	351.2	0.1757	A	0.9563
21.06	474.9	0.0611	A	0.9563
11.33	882.7	0.0268	A	0.9563
4.81	2079	0.0041	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