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	hartrees
Energy at 0K	-225.739692
Energy at 298.15K	-225.745685
HF Energy	-224.868054
Nuclear repulsion energy	163.371193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3769	77.33
2	A'	3340	3340	1.63
3	A'	3312	3312	0.62
4	A'	3309	3309	5.30
5	A'	1606	1606	13.42
6	A'	1555	1555	23.61
7	A'	1500	1500	17.18
8	A'	1403	1403	7.02
9	A'	1310	1310	0.70
10	A'	1192	1192	7.66
11	A'	1175	1175	1.49
12	A'	1122	1122	19.06
13	A'	1103	1103	34.07
14	A'	959	959	2.00
15	A'	923	923	6.46
16	A"	862	862	1.99
17	A"	839	839	37.40
18	A"	736	736	37.65
19	A"	685	685	4.19
20	A"	644	644	16.74
21	A"	498	498	93.88

Atom	x (Å)	y (Å)
N1	0.000	1.107
C2	-1.085	0.279
C3	1.119	0.301
N4	-0.746	-0.985
C5	0.636	-0.984
H6	-0.012	2.110
H7	-2.096	0.660
H8	2.119	0.703
H9	1.197	-1.905

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3646	1.3789	2.2203	2.1850	1.0031	2.1434	2.1570	3.2411
C2	1.3646		2.2042	1.3088	2.1347	2.1215	1.0805	3.2319	3.1593
C3	1.3789	2.2042		2.2648	1.3725	2.1336	3.2352	1.0777	2.2074
N4	2.2203	1.3088	2.2648		1.3815	3.1800	2.1282	3.3246	2.1500
C5	2.1850	2.1347	1.3725	1.3815		3.1607	3.1885	2.2458	1.0790
H6	1.0031	2.1215	2.1336	3.1800	3.1607		2.5385	2.5539	4.1932
H7	2.1434	1.0805	3.2352	2.1282	3.1885	2.5385		4.2154	4.1746
H8	2.1570	3.2319	1.0777	3.3246	2.2458	2.5539	4.2154		2.7660
H9	3.2411	3.1593	2.2074	2.1500	1.0790	4.1932	4.1746	2.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.290	N1	C2	H7	122.049
N1	C3	C5	105.153	N1	C3	H8	122.341
C2	N1	C3	106.915	C2	N1	H6	126.604
C2	N4	C5	104.996	C3	N1	H6	126.481
C3	C5	N4	110.646	C3	C5	H9	128.036
N4	C2	H7	125.661	N4	C5	H9	121.318
C5	C3	H8	132.506

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: MP3=FULL/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: MP3=FULL/6-311G**

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)