NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.171	41.42	A	0.9595
3150	3.175	44.95	A	0.9595
3147	3.178	6.762	A	0.9595
3146	3.178	40.48	A	0.9595
3133	3.191	18.32	A	0.9595
3126	3.199	169.4	A	0.9595
3125	3.2	21.96	A	0.9595
3121	3.204	143.2	A	0.9595
3118	3.207	3.623	A	0.9595
3113	3.212	6.865	A	0.9595
3111	3.214	52.63	A	0.9595
3107	3.218	2.576	A	0.9595
3106	3.219	16.04	A	0.9595
3105	3.221	32.69	A	0.9595
3104	3.222	13.33	A	0.9595
3103	3.223	19.43	A	0.9595
3100	3.226	16.71	A	0.9595
3099	3.226	5.33	A	0.9595
3098	3.228	44.06	A	0.9595
3095	3.231	7.725	A	0.9595
3089	3.238	13.29	A	0.9595
3087	3.239	53.79	A	0.9595
3086	3.241	16.63	A	0.9595
3084	3.242	44.89	A	0.9595
3082	3.245	25.34	A	0.9595
3081	3.245	9.079	A	0.9595
3076	3.251	10.5	A	0.9595
3075	3.252	3.56	A	0.9595
3073	3.254	3.682	A	0.9595
3073	3.254	0.6816	A	0.9595
3071	3.257	0.6191	A	0.9595
3067	3.26	0.1108	A	0.9595
1590	6.29	11.06	A	0.9523
1587	6.3	11.34	A	0.9523
1584	6.312	1.004	A	0.9523
1581	6.324	89.5	A	0.9523
1578	6.337	41.37	A	0.9523
1570	6.368	422.9	A	0.9523
1568	6.377	81.05	A	0.9523
1555	6.431	148.7	A	0.9523
1554	6.434	640.6	A	0.9523
1550	6.45	412.7	A	0.9523
1548	6.458	83.49	A	0.9523
1545	6.474	798.1	A	0.9523
1539	6.496	372	A	0.9523
1536	6.512	144.7	A	0.9523
1534	6.519	62.31	A	0.9523
1529	6.54	1917	A	0.9523
1518	6.587	88.89	A	0.9523
1505	6.644	100.2	A	0.9523
1495	6.69	47.44	A	0.9523
1492	6.704	127.7	A	0.9523
1486	6.73	82.87	A	0.9523
1482	6.747	108.2	A	0.9523
1480	6.756	4.889	A	0.9523
1477	6.771	69.83	A	0.9523
1464	6.831	112.2	A	0.9523
1460	6.851	113.3	A	0.9523
1448	6.908	2.155	A	0.9523
1446	6.916	13.01	A	0.9523
1445	6.919	74.29	A	0.9523
1441	6.938	24.18	A	0.9523
1436	6.965	34.54	A	0.9523
1431	6.989	134.5	A	0.9523
1426	7.015	569.3	A	0.9523
1416	7.06	7.584	A	0.9523
1414	7.074	218.6	A	0.9523
1395	7.166	84.57	A	0.9523
1393	7.181	4.828	A	0.9523
1389	7.198	30.29	A	0.9523
1381	7.243	1055	A	0.9523
1367	7.313	107.5	A	0.9523
1341	7.458	34.38	A	0.9523
1338	7.474	39.33	A	0.9523
1332	7.51	2.289	A	0.9523
1331	7.513	11.56	A	0.9523
1327	7.535	53.35	A	0.9523
1323	7.557	28.45	A	0.9523
1320	7.577	451.4	A	0.9523
1316	7.601	431.1	A	0.9523
1313	7.614	53.87	A	0.9523
1310	7.634	50.13	A	0.9523
1306	7.654	204.7	A	0.9523
1303	7.676	33.58	A	0.9523
1302	7.678	57.1	A	0.9523
1297	7.71	185.3	A	0.9523
1296	7.717	231.4	A	0.9523
1294	7.726	174	A	0.9523
1291	7.746	118.7	A	0.9523
1283	7.792	109.7	A	0.9523
1276	7.838	46.89	A	0.9523
1264	7.914	1.39	A	0.9523
1258	7.95	618.3	A	0.9523
1253	7.98	415.2	A	0.9523
1247	8.017	483.4	A	0.9523
1239	8.071	0.9866	A	0.9523
1235	8.097	322.9	A	0.9523
1233	8.108	363.5	A	0.9523
1226	8.154	1881	A	0.9523
1217	8.216	821.5	A	0.9523
1210	8.261	98.49	A	0.9523
1207	8.285	10.72	A	0.9523
1204	8.308	283.2	A	0.9523
1199	8.341	39.62	A	0.9523
1193	8.383	21.29	A	0.9523
1188	8.416	65.28	A	0.9523
1188	8.42	444	A	0.9523
1185	8.436	331.6	A	0.9523
1183	8.453	105	A	0.9523
1181	8.468	41.84	A	0.9523
1161	8.613	154.5	A	0.9523
1149	8.702	3.103	A	0.9523
1132	8.837	1.934	A	0.9523
1119	8.934	11.46	A	0.9523
1116	8.963	3.438	A	0.9523
1113	8.987	58.05	A	0.9523
1103	9.065	3.358	A	0.9523
1101	9.081	326.6	A	0.9523
1082	9.243	15.44	A	0.9523
1076	9.297	6.938	A	0.9523
1061	9.424	25.03	A	0.9563
1060	9.435	17.22	A	0.9563
1059	9.445	15.65	A	0.9523
1057	9.463	14.88	A	0.9563
1052	9.505	1.375	A	0.9563
1045	9.565	3.005	A	0.9563
1044	9.579	6.868	A	0.9563
1021	9.79	9.475	A	0.9563
1010	9.902	0.0659	A	0.9563
1004	9.963	19.89	A	0.9563
996.9	10.03	0.2499	A	0.9563
996.9	10.03	0.0849	A	0.9563
994.4	10.06	10.2	A	0.9563
994.3	10.06	0.6795	A	0.9563
993.5	10.07	152.8	A	0.9563
990.8	10.09	11.61	A	0.9563
990.1	10.1	10.91	A	0.9563
989	10.11	0.8369	A	0.9563
984.8	10.15	67.27	A	0.9563
981.3	10.19	0.1895	A	0.9563
978.3	10.22	0.501	A	0.9563
950.8	10.52	2.129	A	0.9563
947.7	10.55	0.3953	A	0.9563
947.4	10.56	0.6713	A	0.9563
944.2	10.59	0.9411	A	0.9563
939.2	10.65	0.1068	A	0.9563
917.1	10.9	39.92	A	0.9563
901.1	11.1	0.0731	A	0.9563
896.1	11.16	1.097	A	0.9563
876	11.42	2.311	A	0.9563
873.9	11.44	22.65	A	0.9563
869	11.51	2.421	A	0.9563
868.2	11.52	1.298	A	0.9563
864.7	11.57	1.04	A	0.9563
863.7	11.58	2.245	A	0.9563
862.6	11.59	7.228	A	0.9563
861.1	11.61	2.158	A	0.9563
859.4	11.64	13.72	A	0.9563
856.3	11.68	16.44	A	0.9563
851.8	11.74	1.937	A	0.9563
847.6	11.8	4.439	A	0.9563
840.7	11.9	78.13	A	0.9563
819.3	12.21	0.258	A	0.9563
799.8	12.5	38.22	A	0.9563
797.1	12.55	24.66	A	0.9563
784.9	12.74	9.228	A	0.9563
778	12.85	12.04	A	0.9563
772.6	12.94	142.2	A	0.9563
772.3	12.95	12.76	A	0.9563
769	13	13.28	A	0.9563
761.1	13.14	57.61	A	0.9563
759.4	13.17	2.266	A	0.9563
759	13.18	3.659	A	0.9563
756.1	13.23	206.1	A	0.9563
755.8	13.23	22.06	A	0.9563
746.5	13.4	4.059	A	0.9563
743.2	13.46	3.354	A	0.9563
737.7	13.56	0.7617	A	0.9563
726.8	13.76	6.834	A	0.9563
717.4	13.94	137.8	A	0.9563
716.4	13.96	100.2	A	0.9563
711.9	14.05	3.035	A	0.9563
708.8	14.11	0.6419	A	0.9563
707.6	14.13	74.42	A	0.9563
702.7	14.23	3.489	A	0.9563
697.1	14.34	2.324	A	0.9563
689.5	14.5	61.78	A	0.9563
686.1	14.58	9.195	A	0.9563
683.3	14.64	5.866	A	0.9563
679.8	14.71	7.608	A	0.9563
661.9	15.11	23.66	A	0.9563
655.5	15.25	13.76	A	0.9563
653.9	15.29	91	A	0.9563
650.2	15.38	76.44	A	0.9563
637.9	15.68	2.911	A	0.9563
632	15.82	153.5	A	0.9563
628	15.92	3.688	A	0.9563
625.7	15.98	3.202	A	0.9563
621.4	16.09	200.8	A	0.9563
614.2	16.28	13.55	A	0.9563
609.7	16.4	1.67	A	0.9563
596.8	16.76	1.578	A	0.9563
593.5	16.85	0.6032	A	0.9563
578.4	17.29	0.6414	A	0.9563
563.2	17.76	6.651	A	0.9563
551.6	18.13	0.7695	A	0.9563
547.6	18.26	0.0447	A	0.9563
542.1	18.45	1.09	A	0.9563
540.1	18.51	0.5653	A	0.9563
536.2	18.65	0.0489	A	0.9563
525.9	19.01	19.08	A	0.9563
520.3	19.22	0.698	A	0.9563
499.5	20.02	2.373	A	0.9563
491.4	20.35	2.727	A	0.9563
483.8	20.67	16.95	A	0.9563
480.2	20.82	0.0946	A	0.9563
472.4	21.17	2.322	A	0.9563
460.7	21.7	1.296	A	0.9563
459.2	21.78	1.263	A	0.9563
448.9	22.28	2.918	A	0.9563
440.5	22.7	0.254	A	0.9563
435.4	22.97	0.9694	A	0.9563
425.9	23.48	6.362	A	0.9563
421.6	23.72	0.2972	A	0.9563
418.4	23.9	10.35	A	0.9563
412.4	24.25	1.154	A	0.9563
407.7	24.53	7.603	A	0.9563
403.7	24.77	16.67	A	0.9563
401.3	24.92	1.908	A	0.9563
399.8	25.01	3.376	A	0.9563
391.6	25.53	7.713	A	0.9563
388.5	25.74	1.632	A	0.9563
364.5	27.44	0.9504	A	0.9563
351.6	28.44	0.5204	A	0.9563
346	28.9	17.95	A	0.9563
328.3	30.46	2.765	A	0.9563
315.4	31.7	8.432	A	0.9563
312.2	32.03	12.38	A	0.9563
271.6	36.82	7.505	A	0.9563
270.5	36.96	1.825	A	0.9563
269.1	37.16	9.894	A	0.9563
266.3	37.56	3.778	A	0.9563
240.1	41.65	2.262	A	0.9563
221.6	45.12	1.144	A	0.9563
214.3	46.67	0.3133	A	0.9563
198.7	50.33	9.399	A	0.9563
189.3	52.81	3.129	A	0.9563
175.2	57.07	0.6187	A	0.9563
161.4	61.95	0.6782	A	0.9563
153	65.34	2.562	A	0.9563
150.2	66.58	6.348	A	0.9563
142.5	70.2	1.626	A	0.9563
132.9	75.23	0.2096	A	0.9563
124.9	80.1	2.945	A	0.9563
107.5	93.02	2.559	A	0.9563
102.2	97.86	0.0459	A	0.9563
100.1	99.9	0.1833	A	0.9563
75.67	132.2	0.3212	A	0.9563
75.12	133.1	0.0916	A	0.9563
71.42	140	0.017	A	0.9563
66.66	150	0.0202	A	0.9563
56.68	176.4	0.0818	A	0.9563
47.83	209.1	0.2579	A	0.9563
39.53	253	0.3754	A	0.9563
33.58	297.8	0.4036	A	0.9563
26.97	370.7	0.0812	A	0.9563
10.4	961.9	0.0375	A	0.9563
9.798	1021	0.0084	A	0.9563
6.315	1584	0.0164	A	0.9563
3.989	2507	0.0314	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