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	hartrees
Energy at 0K	-225.824241
Energy at 298.15K
HF Energy	-225.656078
Nuclear repulsion energy	161.354640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3698	51.52
2	A'	3343	3343	1.92
3	A'	3328	3328	2.15
4	A'	3319	3319	2.01
5	A'	1559	1559	18.66
6	A'	1493	1493	10.92
7	A'	1433	1433	16.29
8	A'	1356	1356	10.78
9	A'	1290	1290	2.67
10	A'	1176	1176	0.84
11	A'	1126	1126	12.32
12	A'	1113	1113	13.24
13	A'	1069	1069	32.42
14	A'	956	956	3.07
15	A'	921	921	8.39
16	A"	867	867	8.06
17	A"	804	804	32.71
18	A"	739	739	27.28
19	A"	679	679	0.97
20	A"	651	651	90.98
21	A"	622	622	91.63

Atom	x (Å)	y (Å)
N1	0.000	1.116
C2	-1.110	0.291
C3	1.132	0.300
N4	-0.751	-0.995
C5	0.652	-0.994
H6	-0.003	2.123
H7	-2.120	0.662
H8	2.131	0.701
H9	1.207	-1.916

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3834	1.3954	2.2412	2.2085	1.0067	2.1683	2.1709	3.2638
C2	1.3834		2.2417	1.3347	2.1805	2.1407	1.0766	3.2666	3.1995
C3	1.3954	2.2417		2.2854	1.3796	2.1476	3.2721	1.0766	2.2174
N4	2.2412	1.3347	2.2854		1.4036	3.2067	2.1498	3.3443	2.1639
C5	2.2085	2.1805	1.3796	1.4036		3.1849	3.2295	2.2491	1.0764
H6	1.0067	2.1407	2.1476	3.2067	3.1849		2.5719	2.5644	4.2166
H7	2.1683	1.0766	3.2721	2.1498	3.2295	2.5719		4.2512	4.2094
H8	2.1709	3.2666	1.0766	3.3443	2.2491	2.5644	4.2512		2.7757
H9	3.2638	3.1995	2.2174	2.1639	1.0764	4.2166	4.2094	2.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.064	N1	C2	H7	123.136
N1	C3	C5	105.469	N1	C3	H8	122.314
C2	N1	C3	107.545	C2	N1	H6	126.461
C2	N4	C5	105.525	C3	N1	H6	125.994
C3	C5	N4	110.397	C3	C5	H9	128.652
N4	C2	H7	125.800	N4	C5	H9	120.950
C5	C3	H8	132.218

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

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: B2PLYP=FULLultrafine/6-31G

States and conformations

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