NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3137	3.188	16.05	A	0.9595
3130	3.195	11.86	A	0.9595
3130	3.195	90.97	A	0.9595
3101	3.225	93.32	A	0.9595
3100	3.226	76.06	A	0.9595
3098	3.228	82.66	A	0.9595
3094	3.232	37.89	A	0.9595
3092	3.234	31.55	A	0.9595
3091	3.236	23.69	A	0.9595
3089	3.237	16.07	A	0.9595
3086	3.24	20.04	A	0.9595
3085	3.241	15.69	A	0.9595
3079	3.248	1.426	A	0.9595
3078	3.249	7.379	A	0.9595
3076	3.251	0.1803	A	0.9595
3060	3.268	85.08	A	0.9595
3059	3.269	83.98	A	0.9595
3057	3.271	81.98	A	0.9595
3045	3.284	40.21	A	0.9595
3041	3.288	5.841	A	0.9595
3041	3.288	55.93	A	0.9595
3040	3.29	29.63	A	0.9595
3039	3.291	41.98	A	0.9595
3037	3.292	63.16	A	0.9595
1582	6.323	0.5545	A	0.9523
1581	6.325	33.35	A	0.9523
1577	6.341	36.33	A	0.9523
1565	6.39	9.638	A	0.9523
1561	6.405	14.08	A	0.9523
1556	6.427	59.45	A	0.9523
1552	6.444	141.6	A	0.9523
1548	6.46	13.71	A	0.9523
1544	6.476	4.017	A	0.9523
1543	6.482	314.6	A	0.9523
1542	6.484	35.42	A	0.9523
1541	6.489	16.87	A	0.9523
1527	6.548	685.3	A	0.9523
1517	6.593	64.09	A	0.9523
1500	6.665	189.4	A	0.9523
1500	6.666	45.96	A	0.9523
1486	6.73	10.26	A	0.9523
1479	6.762	18.67	A	0.9523
1477	6.772	38.19	A	0.9523
1473	6.789	16.08	A	0.9523
1462	6.838	6.687	A	0.9523
1455	6.872	50.11	A	0.9523
1454	6.877	3.41	A	0.9523
1452	6.888	34.33	A	0.9523
1439	6.948	25.22	A	0.9523
1435	6.97	54.85	A	0.9523
1427	7.008	165.3	A	0.9523
1418	7.052	13.63	A	0.9523
1407	7.108	44	A	0.9523
1398	7.155	111.5	A	0.9523
1391	7.189	8.627	A	0.9523
1388	7.207	90.14	A	0.9523
1381	7.243	49.4	A	0.9523
1362	7.342	23.02	A	0.9523
1359	7.359	27.73	A	0.9523
1357	7.371	66.97	A	0.9523
1346	7.427	244.1	A	0.9523
1333	7.5	147.1	A	0.9523
1330	7.52	120.1	A	0.9523
1327	7.537	16.76	A	0.9523
1322	7.564	29.7	A	0.9523
1321	7.572	4.009	A	0.9523
1309	7.638	36.69	A	0.9523
1308	7.647	59.7	A	0.9523
1303	7.678	106.2	A	0.9523
1301	7.687	133.1	A	0.9523
1299	7.698	93.9	A	0.9523
1296	7.717	9.923	A	0.9523
1288	7.766	132.8	A	0.9523
1285	7.784	110.2	A	0.9523
1278	7.825	568.2	A	0.9523
1268	7.885	85.05	A	0.9523
1259	7.942	34.66	A	0.9523
1252	7.99	111.3	A	0.9523
1249	8.004	18.7	A	0.9523
1249	8.007	11.52	A	0.9523
1239	8.074	34.57	A	0.9523
1225	8.166	886	A	0.9523
1222	8.184	51.2	A	0.9523
1216	8.223	202.8	A	0.9523
1204	8.305	1.033	A	0.9523
1200	8.332	182.1	A	0.9523
1188	8.418	8.757	A	0.9523
1182	8.46	5.225	A	0.9523
1180	8.472	85.1	A	0.9523
1176	8.502	5.946	A	0.9523
1171	8.54	2.787	A	0.9523
1169	8.554	7.51	A	0.9523
1135	8.809	0.4671	A	0.9523
1125	8.89	7.699	A	0.9523
1117	8.951	15.51	A	0.9523
1110	9.013	4.354	A	0.9523
1104	9.057	19.24	A	0.9523
1101	9.082	30.26	A	0.9523
1084	9.224	41.61	A	0.9523
1082	9.244	55.27	A	0.9523
1070	9.347	0.4582	A	0.9523
1061	9.425	4.076	A	0.9563
1056	9.468	34.73	A	0.9563
1054	9.486	29.77	A	0.9563
1047	9.551	154	A	0.9563
1040	9.614	1.021	A	0.9563
1036	9.657	39.9	A	0.9563
1007	9.931	0.4679	A	0.9563
989.5	10.11	7.97	A	0.9563
988.4	10.12	75.53	A	0.9563
963.6	10.38	0.0464	A	0.9563
960.2	10.41	0.0463	A	0.9563
955.8	10.46	0.0085	A	0.9563
943	10.6	356.9	A	0.9563
940.8	10.63	12.16	A	0.9563
937.8	10.66	13.03	A	0.9563
936	10.68	2.817	A	0.9563
923.3	10.83	0.5537	A	0.9563
920	10.87	1.177	A	0.9563
917.2	10.9	1.996	A	0.9563
916.4	10.91	1.188	A	0.9563
902.7	11.08	1.858	A	0.9563
874.2	11.44	2.529	A	0.9563
853.2	11.72	155.1	A	0.9563
851.2	11.75	6.597	A	0.9563
850.3	11.76	17.68	A	0.9563
848.2	11.79	2.143	A	0.9563
845.2	11.83	2.601	A	0.9563
844.7	11.84	0.3298	A	0.9563
840.9	11.89	0.5436	A	0.9563
827.6	12.08	12.68	A	0.9563
824.2	12.13	4.919	A	0.9563
821.6	12.17	0.8714	A	0.9563
806.4	12.4	1.499	A	0.9563
796	12.56	38.94	A	0.9563
792.4	12.62	6.238	A	0.9563
786.8	12.71	307.4	A	0.9563
781.1	12.8	37.74	A	0.9563
778.9	12.84	62.95	A	0.9563
777.1	12.87	2.61	A	0.9563
769.1	13	3.4	A	0.9563
762.7	13.11	48.96	A	0.9563
749.9	13.34	28.59	A	0.9563
748.5	13.36	26.4	A	0.9563
746.3	13.4	145.5	A	0.9563
740.3	13.51	201	A	0.9563
735.9	13.59	36.94	A	0.9563
734.9	13.61	288.8	A	0.9563
728.6	13.73	781	A	0.9563
725.7	13.78	137.1	A	0.9563
724.1	13.81	78.09	A	0.9563
722.5	13.84	308	A	0.9563
718.4	13.92	11.98	A	0.9563
702	14.25	0.8725	A	0.9563
698	14.33	2.616	A	0.9563
687.6	14.54	23.73	A	0.9563
670.6	14.91	490.9	A	0.9563
663.9	15.06	12.19	A	0.9563
660.6	15.14	256.9	A	0.9563
658	15.2	8.403	A	0.9563
655.7	15.25	140.7	A	0.9563
650.6	15.37	59.39	A	0.9563
640	15.62	0.2302	A	0.9563
632.7	15.81	68.4	A	0.9563
631.2	15.84	317.2	A	0.9563
626.4	15.97	1.144	A	0.9563
615.8	16.24	34.56	A	0.9563
609.9	16.4	185.1	A	0.9563
601.7	16.62	121.3	A	0.9563
590.3	16.94	1.962	A	0.9563
587.4	17.03	0.7772	A	0.9563
571.7	17.49	0.6751	A	0.9563
568.2	17.6	2.335	A	0.9563
554.2	18.04	5.412	A	0.9563
551.8	18.12	0.1296	A	0.9563
550.3	18.17	35.89	A	0.9563
548.1	18.25	30.76	A	0.9563
534	18.73	3.372	A	0.9563
532.5	18.78	9.549	A	0.9563
531.9	18.8	4.494	A	0.9563
529.5	18.88	2.109	A	0.9563
523.7	19.1	9.381	A	0.9563
522.4	19.14	14.58	A	0.9563
489.5	20.43	1.583	A	0.9563
476.4	20.99	0.7576	A	0.9563
466.1	21.46	0.3081	A	0.9563
443.8	22.53	1.583	A	0.9563
440.6	22.69	23.78	A	0.9563
438.5	22.81	32.6	A	0.9563
437.5	22.86	11.85	A	0.9563
435	22.99	0.2828	A	0.9563
431.7	23.16	5.715	A	0.9563
420.5	23.78	0.5418	A	0.9563
399.4	25.04	4.233	A	0.9563
380.7	26.27	20.03	A	0.9563
375.2	26.65	82.99	A	0.9563
371.5	26.92	240.2	A	0.9563
358.3	27.91	10.39	A	0.9563
327	30.58	1.174	A	0.9563
325.2	30.75	1.285	A	0.9563
320.9	31.16	0.0754	A	0.9563
302.8	33.03	6.857	A	0.9563
301	33.22	12.6	A	0.9563
285.6	35.01	1.363	A	0.9563
271.9	36.78	0.5598	A	0.9563
258.7	38.65	0.0181	A	0.9563
254.4	39.32	0.6173	A	0.9563
231.2	43.25	1.396	A	0.9563
219.8	45.5	2.384	A	0.9563
205.5	48.67	0.5004	A	0.9563
172.4	57.99	2.19	A	0.9563
167.7	59.62	5.615	A	0.9563
162.7	61.45	81.23	A	0.9563
148.9	67.17	314.6	A	0.9563
132.4	75.53	30.24	A	0.9563
129.1	77.49	0.3599	A	0.9563
124.8	80.14	1.95	A	0.9563
118	84.72	78.31	A	0.9563
111.3	89.86	23.32	A	0.9563
81.8	122.3	2.686	A	0.9563
78.94	126.7	0.3014	A	0.9563
74.73	133.8	2.099	A	0.9563
59.73	167.4	0.3514	A	0.9563
58.06	172.2	0.0364	A	0.9563
41.03	243.7	0.6391	A	0.9563
13.19	758.4	0.0539	A	0.9563
9.05	1105	0.6966	A	0.9563
7.389	1353	0.2259	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