NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.168	14.78	A	0.9595
3156	3.168	16.8	A	0.9595
3147	3.178	36.31	A	0.9595
3133	3.191	3.94	A	0.9595
3129	3.196	27.6	A	0.9595
3128	3.197	74.38	A	0.9595
3123	3.202	43.09	A	0.9595
3122	3.204	103.7	A	0.9595
3112	3.213	1.17	A	0.9595
3110	3.216	2.686	A	0.9595
3109	3.216	0.3692	A	0.9595
3107	3.219	24.24	A	0.9595
3105	3.22	12.25	A	0.9595
3104	3.222	12.62	A	0.9595
3104	3.222	10.04	A	0.9595
3102	3.224	4.609	A	0.9595
3101	3.225	18.79	A	0.9595
3095	3.231	8.621	A	0.9595
3088	3.239	27.35	A	0.9595
3086	3.241	39.25	A	0.9595
3082	3.245	9.371	A	0.9595
3082	3.245	28.77	A	0.9595
3081	3.246	26.96	A	0.9595
3080	3.247	10.89	A	0.9595
3080	3.247	0.3632	A	0.9595
3074	3.253	0.1921	A	0.9595
3072	3.255	0.3237	A	0.9595
3069	3.259	0.2878	A	0.9595
1589	6.293	0.1363	A	0.9523
1583	6.316	30.95	A	0.9523
1579	6.334	8.203	A	0.9523
1576	6.344	100.2	A	0.9523
1571	6.366	323.8	A	0.9523
1567	6.383	23.98	A	0.9523
1566	6.385	24.33	A	0.9523
1562	6.403	353.5	A	0.9523
1559	6.415	291.8	A	0.9523
1556	6.426	931.6	A	0.9523
1550	6.451	25.3	A	0.9523
1548	6.459	1345	A	0.9523
1544	6.478	318	A	0.9523
1543	6.482	161	A	0.9523
1535	6.513	137.6	A	0.9523
1525	6.556	76.03	A	0.9523
1514	6.606	114.4	A	0.9523
1499	6.67	20.57	A	0.9523
1492	6.701	57.23	A	0.9523
1490	6.711	5.519	A	0.9523
1483	6.744	50.12	A	0.9523
1482	6.75	14.35	A	0.9523
1478	6.766	56.19	A	0.9523
1467	6.818	43.63	A	0.9523
1461	6.843	35.13	A	0.9523
1457	6.862	59.95	A	0.9523
1453	6.883	13.38	A	0.9523
1452	6.888	5.115	A	0.9523
1447	6.91	5.104	A	0.9523
1436	6.965	7.169	A	0.9523
1432	6.981	52.14	A	0.9523
1429	6.996	7.88	A	0.9523
1422	7.032	383.4	A	0.9523
1416	7.062	29.56	A	0.9523
1399	7.147	23.26	A	0.9523
1397	7.157	3.891	A	0.9523
1384	7.223	37.05	A	0.9523
1379	7.253	46.93	A	0.9523
1373	7.285	14.46	A	0.9523
1357	7.368	187	A	0.9523
1350	7.406	4.218	A	0.9523
1347	7.422	15.91	A	0.9523
1342	7.451	297.8	A	0.9523
1336	7.486	23.22	A	0.9523
1333	7.5	20.84	A	0.9523
1324	7.554	88.56	A	0.9523
1321	7.568	5.365	A	0.9523
1317	7.595	50.72	A	0.9523
1316	7.598	15.54	A	0.9523
1315	7.607	13.33	A	0.9523
1310	7.633	45.73	A	0.9523
1309	7.64	48.62	A	0.9523
1305	7.66	47.24	A	0.9523
1305	7.665	5.413	A	0.9523
1301	7.686	376.8	A	0.9523
1296	7.717	392.5	A	0.9523
1286	7.773	45.05	A	0.9523
1282	7.8	77.65	A	0.9523
1272	7.864	402.6	A	0.9523
1263	7.917	56.76	A	0.9523
1259	7.943	1430	A	0.9523
1257	7.955	536.2	A	0.9523
1243	8.043	266	A	0.9523
1240	8.066	3.71	A	0.9523
1239	8.069	159.3	A	0.9523
1233	8.109	200.1	A	0.9523
1223	8.176	122	A	0.9523
1217	8.216	34.3	A	0.9523
1216	8.223	6.833	A	0.9523
1209	8.272	125.4	A	0.9523
1206	8.293	51.75	A	0.9523
1198	8.344	47.31	A	0.9523
1190	8.401	136.8	A	0.9523
1188	8.415	35.41	A	0.9523
1181	8.465	16.16	A	0.9523
1181	8.468	36.72	A	0.9523
1174	8.517	3.531	A	0.9523
1151	8.69	10.94	A	0.9523
1133	8.825	2.428	A	0.9523
1129	8.861	20.06	A	0.9523
1115	8.97	16.31	A	0.9523
1109	9.021	58.97	A	0.9523
1106	9.042	14.32	A	0.9523
1102	9.074	0.7886	A	0.9523
1097	9.115	16.8	A	0.9523
1095	9.129	118.4	A	0.9523
1092	9.161	27.41	A	0.9523
1065	9.392	12.34	A	0.9523
1062	9.415	4.86	A	0.9563
1060	9.432	45.28	A	0.9563
1052	9.502	4.878	A	0.9563
1045	9.566	19.25	A	0.9563
1033	9.678	7.307	A	0.9563
1025	9.757	63.81	A	0.9563
1010	9.9	1.117	A	0.9563
998.3	10.02	72.37	A	0.9563
997.2	10.03	0.0934	A	0.9563
995.2	10.05	0.1368	A	0.9563
993.5	10.07	0.8208	A	0.9563
991.7	10.08	8.536	A	0.9563
990	10.1	0.0087	A	0.9563
987.5	10.13	0.2848	A	0.9563
987	10.13	0.2271	A	0.9563
981.1	10.19	0.0629	A	0.9563
980.5	10.2	0.0101	A	0.9563
948.3	10.54	0.9059	A	0.9563
948.1	10.55	1.336	A	0.9563
938.9	10.65	0.0833	A	0.9563
929.2	10.76	43.97	A	0.9563
906.5	11.03	0.3316	A	0.9563
906	11.04	0.6345	A	0.9563
896.9	11.15	0.0481	A	0.9563
896.6	11.15	0.4357	A	0.9563
895.1	11.17	15.36	A	0.9563
889.1	11.25	16.25	A	0.9563
870.4	11.49	0.0878	A	0.9563
869.3	11.5	19.7	A	0.9563
864.2	11.57	7.239	A	0.9563
864	11.57	6.306	A	0.9563
862.5	11.59	3.862	A	0.9563
860.8	11.62	4.472	A	0.9563
856.4	11.68	10.34	A	0.9563
851.5	11.74	21.53	A	0.9563
848	11.79	2.994	A	0.9563
821.3	12.18	0.7235	A	0.9563
820.1	12.19	0.5559	A	0.9563
804.6	12.43	7.671	A	0.9563
793.7	12.6	2.55	A	0.9563
790.8	12.65	60.15	A	0.9563
790	12.66	58.43	A	0.9563
788.2	12.69	26.05	A	0.9563
768.4	13.01	27.16	A	0.9563
767.9	13.02	1.594	A	0.9563
766.3	13.05	40.49	A	0.9563
765.2	13.07	0.8279	A	0.9563
759.5	13.17	81.86	A	0.9563
756.8	13.21	2.232	A	0.9563
753.4	13.27	54.03	A	0.9563
748.7	13.36	19.95	A	0.9563
746	13.41	6.283	A	0.9563
735.4	13.6	22.48	A	0.9563
732.5	13.65	14.36	A	0.9563
729.1	13.72	7.855	A	0.9563
717.4	13.94	3.321	A	0.9563
714.5	14	33.01	A	0.9563
713.3	14.02	35.18	A	0.9563
707.8	14.13	4.488	A	0.9563
703.4	14.22	48.61	A	0.9563
690	14.49	2.474	A	0.9563
687.3	14.55	2.428	A	0.9563
676.7	14.78	0.6414	A	0.9563
675.7	14.8	1.899	A	0.9563
671.8	14.88	0.4469	A	0.9563
665.9	15.02	0.3134	A	0.9563
649.5	15.4	1.374	A	0.9563
642.8	15.56	19.23	A	0.9563
636	15.72	29.16	A	0.9563
631.6	15.83	7.923	A	0.9563
624.9	16	0.1119	A	0.9563
621.7	16.08	4.74	A	0.9563
618.1	16.18	1.155	A	0.9563
617.3	16.2	2.237	A	0.9563
614	16.29	0.0808	A	0.9563
605.8	16.51	5.13	A	0.9563
593.3	16.86	1.124	A	0.9563
578.5	17.29	9.577	A	0.9563
576	17.36	3.945	A	0.9563
557.9	17.92	1.167	A	0.9563
552.4	18.1	1.632	A	0.9563
552	18.12	1.767	A	0.9563
545.3	18.34	1.114	A	0.9563
539	18.55	6.594	A	0.9563
533.2	18.75	0.3755	A	0.9563
526.6	18.99	0.1996	A	0.9563
525.9	19.02	1.508	A	0.9563
514.1	19.45	1.955	A	0.9563
510.2	19.6	0.6126	A	0.9563
502.8	19.89	0.0466	A	0.9563
489.2	20.44	0.2284	A	0.9563
484.3	20.65	0.89	A	0.9563
471	21.23	4.242	A	0.9563
466.3	21.45	1.425	A	0.9563
454.2	22.02	0.1712	A	0.9563
440.4	22.71	0.874	A	0.9563
439.2	22.77	7.182	A	0.9563
434.9	22.99	2.112	A	0.9563
427.8	23.38	4.443	A	0.9563
424.5	23.56	2.696	A	0.9563
413.5	24.18	5.492	A	0.9563
409.1	24.44	0.0841	A	0.9563
403.2	24.8	3.012	A	0.9563
392.5	25.48	0.37	A	0.9563
388.1	25.77	20.44	A	0.9563
381.6	26.21	1.742	A	0.9563
364.3	27.45	0.2171	A	0.9563
343.3	29.13	0.9676	A	0.9563
329.7	30.33	3.753	A	0.9563
319.1	31.34	1.219	A	0.9563
316.5	31.59	0.4609	A	0.9563
302.5	33.06	1.282	A	0.9563
290.6	34.41	1.647	A	0.9563
289.4	34.56	7.197	A	0.9563
271.3	36.87	0.6501	A	0.9563
269.3	37.13	0.8105	A	0.9563
262.1	38.15	0.5235	A	0.9563
255.9	39.08	35.14	A	0.9563
235.2	42.52	4.986	A	0.9563
219.6	45.53	1.702	A	0.9563
194.4	51.45	0.4368	A	0.9563
187.3	53.4	0.0296	A	0.9563
183.8	54.4	0.7303	A	0.9563
174.6	57.28	0.2969	A	0.9563
145	68.95	1.47	A	0.9563
141.5	70.69	2.449	A	0.9563
131.2	76.2	0.0867	A	0.9563
127.9	78.16	0.0213	A	0.9563
122.6	81.58	0.657	A	0.9563
110.9	90.15	1.461	A	0.9563
110	90.94	0.5947	A	0.9563
92.47	108.1	0.3153	A	0.9563
76.29	131.1	0.3126	A	0.9563
70.28	142.3	0.2084	A	0.9563
56.06	178.4	0.064	A	0.9563
53.69	186.3	0.6071	A	0.9563
49.72	201.1	0.7852	A	0.9563
35.51	281.6	0.2736	A	0.9563
16.94	590.2	0.0274	A	0.9563
16	624.9	0.007	A	0.9563
7.189	1391	0.0033	A	0.9563
6.803	1470	0.0177	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