NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3130	3.195	12.18	A₁	0.9597
3130	3.195	53.61	A₁	0.9597
3126	3.199	37.93	B₂	0.9597
3126	3.199	26.75	B₂	0.9597
3122	3.203	6.21	A₁	0.9597
3120	3.205	5.729	A₁	0.9597
3119	3.206	68.97	B₂	0.9597
3118	3.207	1.512	A₁	0.9597
3117	3.208	0.5258	B₂	0.9597
3108	3.218	0.0641	B₂	0.9597
3106	3.22	3.508	A₁	0.9597
3103	3.223	1.207	A₁	0.9597
3102	3.223	7.808	B₂	0.9597
3099	3.227	0.288	A₁	0.9597
3099	3.227	4.955	B₂	0.9597
3097	3.229	4.131	A₁	0.9597
3096	3.23	2.641	B₂	0.9597
3095	3.231	1.228	B₂	0.9597
3085	3.241	3.801	A₁	0.9597
3085	3.241	47.61	B₂	0.9597
3080	3.247	13.79	A₁	0.9597
3080	3.247	12.64	B₂	0.9597
3073	3.254	0.7934	A₁	0.9597
3073	3.254	0.0186	B₂	0.9597
1612	6.202	15.7	B₂	0.9691
1612	6.202	0.2021	A₁	0.9691
1605	6.23	0.1247	A₁	0.9691
1602	6.242	317.3	B₂	0.9691
1601	6.247	0.5833	A₁	0.9691
1591	6.284	434.1	B₂	0.9691
1589	6.294	0.6393	A₁	0.9691
1584	6.313	1262	B₂	0.9691
1577	6.342	8.829	A₁	0.9691
1572	6.36	6.442	A₁	0.9691
1572	6.362	1026	B₂	0.9691
1554	6.434	46.56	B₂	0.9691
1546	6.47	7.281	B₂	0.9691
1543	6.48	3.728	A₁	0.9691
1539	6.497	0.8149	B₂	0.9691
1538	6.503	0.1297	A₁	0.9691
1534	6.521	2.991	B₂	0.9691
1530	6.537	0.0079	A₁	0.9691
1503	6.652	2.055	A₁	0.9691
1496	6.686	15.8	B₂	0.9691
1486	6.728	86.94	B₂	0.9691
1485	6.732	12.74	A₁	0.9691
1475	6.782	38.86	B₂	0.9691
1473	6.79	21.72	B₂	0.9691
1468	6.81	0.8647	A₁	0.9691
1464	6.832	1.436	A₁	0.9691
1457	6.863	0.3586	A₁	0.9691
1451	6.894	17.42	B₂	0.9691
1435	6.967	1.385	B₂	0.9691
1425	7.016	13.7	A₁	0.9691
1414	7.071	77.32	B₂	0.9691
1408	7.104	4.405	A₁	0.9691
1399	7.148	0.1564	A₁	0.9691
1390	7.196	12.24	B₂	0.9691
1379	7.253	8.636	B₂	0.9691
1372	7.287	1.249	A₁	0.9691
1372	7.291	41.36	B₂	0.9691
1365	7.328	12.62	A₁	0.9691
1360	7.353	18.17	B₂	0.9691
1356	7.377	15.3	A₁	0.9691
1351	7.405	82.18	A₁	0.9691
1346	7.428	1.188	B₂	0.9691
1339	7.466	180.4	B₂	0.9691
1337	7.477	3.434	A₁	0.9691
1336	7.487	0.1994	A₁	0.9691
1333	7.502	153.3	B₂	0.9691
1320	7.576	41.81	A₁	0.9691
1316	7.598	34.84	B₂	0.9691
1309	7.639	2.798	A₁	0.9691
1304	7.668	16.83	B₂	0.9691
1288	7.762	37.37	A₁	0.9691
1278	7.826	705.3	B₂	0.9691
1274	7.85	21.08	A₁	0.9691
1268	7.887	62.54	A₁	0.9691
1265	7.907	195.1	B₂	0.9691
1260	7.934	18.1	A₁	0.9691
1256	7.962	52.25	B₂	0.9691
1254	7.974	2.726	A₁	0.9691
1252	7.989	8.367	A₁	0.9691
1243	8.043	129.6	B₂	0.9691
1240	8.064	3.678	A₁	0.9691
1236	8.092	1329	B₂	0.9691
1225	8.161	0.5822	A₁	0.9691
1215	8.227	0.0962	B₂	0.9691
1206	8.295	4.236	B₂	0.9691
1190	8.402	2.113	A₁	0.9691
1177	8.493	12.34	B₂	0.9691
1175	8.511	0.0935	A₁	0.9691
1165	8.587	13.46	B₂	0.9691
1162	8.604	3.473	A₁	0.9691
1149	8.705	152.4	B₂	0.9691
1146	8.73	8.458	A₁	0.9691
1125	8.891	0.2868	A₁	0.9691
1112	8.994	96.82	B₂	0.9691
1110	9.013	45.49	B₂	0.9691
1107	9.032	0.0202	A₁	0.9691
1087	9.196	1.045	B₂	0.9691
1074	9.308	1.312	A₁	0.9794
1071	9.333	8.019	B₂	0.9794
1069	9.351	0	A₁	0.9794
1064	9.395	0.0202	A₁	0.9794
1061	9.425	8.46	B₂	0.9794
1035	9.661	5.591	B₂	0.9794
1033	9.681	2.509	A₁	0.9794
999.6	10	0.011	A₁	0.9794
998.2	10.02	1.294	B₂	0.9794
988.6	10.12	1.582	B₂	0.9794
977.3	10.23	0	A₂	0.9794
977.3	10.23	0.0451	B₁	0.9794
961.4	10.4	0.0573	B₁	0.9794
960.5	10.41	0	A₂	0.9794
946.5	10.57	0	A₂	0.9794
940.2	10.64	0.14	B₁	0.9794
938.9	10.65	0.1283	A₁	0.9794
937.5	10.67	0.3072	B₁	0.9794
930.4	10.75	0	A₂	0.9794
919.1	10.88	0	A₂	0.9794
917.7	10.9	0.141	B₁	0.9794
905.5	11.04	0	A₂	0.9794
901.2	11.1	4.795	B₂	0.9794
892.1	11.21	3.526	A₁	0.9794
886.2	11.28	0.0313	B₁	0.9794
883.8	11.32	0	A₂	0.9794
863.4	11.58	7.042	B₂	0.9794
852.9	11.72	0.0001	B₁	0.9794
852.9	11.73	0	A₂	0.9794
823.5	12.14	9.334	A₁	0.9794
819.7	12.2	10.52	B₂	0.9794
809.1	12.36	25.78	B₁	0.9794
807.4	12.38	0	A₂	0.9794
805	12.42	0.0211	B₁	0.9794
804.5	12.43	0	A₂	0.9794
801.9	12.47	15.06	B₁	0.9794
796.8	12.55	0	A₂	0.9794
795.3	12.57	102.2	B₁	0.9794
790.7	12.65	4.465	A₁	0.9794
770.4	12.98	0.0546	B₂	0.9794
761.3	13.14	14.26	A₁	0.9794
760.4	13.15	0	A₂	0.9794
758.8	13.18	114.5	B₁	0.9794
747.5	13.38	0	A₂	0.9794
744.3	13.44	32.78	B₁	0.9794
737	13.57	12.38	B₂	0.9794
729.4	13.71	0	A₂	0.9794
726.8	13.76	0.6087	B₁	0.9794
720.2	13.89	0	A₂	0.9794
710.8	14.07	0	A₂	0.9794
710.4	14.08	1.52	B₁	0.9794
704.7	14.19	0.1869	B₁	0.9794
703.9	14.21	0	A₂	0.9794
700	14.29	0.2296	A₁	0.9794
690.9	14.47	1.668	B₂	0.9794
677.9	14.75	26.38	B₂	0.9794
669	14.95	0.0149	A₁	0.9794
659.2	15.17	0.1802	A₁	0.9794
655	15.27	0	A₂	0.9794
652.9	15.32	0.0009	B₁	0.9794
645.3	15.5	67.22	B₂	0.9794
630.6	15.86	0.1934	B₁	0.9794
625.1	16	4.838	B₂	0.9794
623.3	16.04	0.5876	A₁	0.9794
621.1	16.1	0	A₂	0.9794
611.1	16.36	15.81	B₂	0.9794
610.9	16.37	0.0092	A₁	0.9794
609.2	16.41	0	A₂	0.9794
603.1	16.58	0.7514	B₁	0.9794
594.7	16.82	10.9	B₂	0.9794
580.4	17.23	0	A₂	0.9794
570.7	17.52	0.356	B₁	0.9794
559.1	17.88	0.027	A₁	0.9794
558.9	17.89	0	A₂	0.9794
548	18.25	0.2459	B₂	0.9794
547.8	18.26	4.831	B₁	0.9794
536.3	18.65	4.331	B₂	0.9794
531.9	18.8	0.2588	B₁	0.9794
515.9	19.38	0.0467	A₁	0.9794
509.3	19.64	0	A₂	0.9794
499.3	20.03	0.1389	A₁	0.9794
483.2	20.7	0	A₂	0.9794
477	20.96	0.1526	B₂	0.9794
473.7	21.11	0.0207	B₁	0.9794
468.7	21.34	1.255	B₁	0.9794
464.9	21.51	0	A₂	0.9794
452.9	22.08	0.2408	A₁	0.9794
451.5	22.15	2.813	B₂	0.9794
441	22.68	0	A₂	0.9794
438.3	22.82	0.1464	A₁	0.9794
435.9	22.94	2.356	B₁	0.9794
416.6	24.01	9.861	B₂	0.9794
415.4	24.08	0.0284	A₁	0.9794
393.7	25.4	0.6755	B₂	0.9794
378.4	26.43	0.2535	A₁	0.9794
366.9	27.26	0	A₂	0.9794
343.5	29.12	0.1826	B₁	0.9794
335.5	29.8	28.29	B₂	0.9794
335.1	29.84	0	A₂	0.9794
323.4	30.92	0.1028	A₁	0.9794
315.4	31.7	0.3232	B₁	0.9794
306.9	32.59	0	A₂	0.9794
302.6	33.05	17.21	B₂	0.9794
293.4	34.08	0.0554	B₁	0.9794
292.3	34.21	0.3276	B₂	0.9794
288.4	34.67	0	A₂	0.9794
275.6	36.28	0.0113	B₁	0.9794
256.1	39.05	0	A₂	0.9794
247	40.48	0.2659	A₁	0.9794
222.5	44.95	0.1022	B₁	0.9794
178.1	56.16	0	A₂	0.9794
171.2	58.41	0.3652	B₂	0.9794
167.3	59.79	0.0036	A₁	0.9794
136.6	73.19	0.054	B₁	0.9794
125.9	79.44	0	A₂	0.9794
125.1	79.97	2.805	B₁	0.9794
118.9	84.09	4.396	B₁	0.9794
117.3	85.28	0	A₂	0.9794
85.8	116.6	0.5607	A₁	0.9794
70.65	141.5	0	A₂	0.9794
70.22	142.4	0.0718	B₁	0.9794
47.7	209.7	0.0125	B₁	0.9794
44.57	224.4	0	A₂	0.9794
29.28	341.5	0	A₂	0.9794
23.35	428.2	0.0232	B₁	0.9794
12.97	771.2	0.0906	B₁	0.9794
11.51	868.8	0	A₂	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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