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	hartrees
Energy at 0K	-226.052643
Energy at 298.15K
HF Energy	-225.773277
Nuclear repulsion energy	160.613671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3234	12.02
2	A'	3210	3210	8.40
3	A'	3065	3065	1.67
4	A'	1636	1636	38.14
5	A'	1541	1541	8.45
6	A'	1418	1418	20.58
7	A'	1324	1324	23.58
8	A'	1308	1308	5.47
9	A'	1267	1267	7.51
10	A'	1037	1037	58.45
11	A'	1002	1002	11.02
12	A'	945	945	3.52
13	A'	882	882	2.04
14	A'	880	880	15.00
15	A"	3102	3102	1.88
16	A"	1164	1164	0.41
17	A"	1007	1007	15.32
18	A"	962	962	0.43
19	A"	756	756	6.62
20	A"	566	566	21.56
21	A"	365	365	6.77

Atom	x (Å)	y (Å)	z (Å)
N1	-1.201	0.358	0.000
C2	0.000	1.135	0.000
N3	1.119	0.505	0.000
C4	0.733	-0.901	0.000
C5	-0.766	-0.856	0.000
H6	-0.075	2.215	0.000
H7	1.140	-1.409	0.881
H8	1.140	-1.409	-0.881
H9	-1.436	-1.708	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4303	2.3240	2.3074	1.2890	2.1719	3.0618	3.0618	2.0792
C2	1.4303		1.2839	2.1645	2.1333	1.0825	2.9237	2.9237	3.1854
N3	2.3240	1.2839		1.4586	2.3248	2.0852	2.1073	2.1073	3.3802
C4	2.3074	2.1645	1.4586		1.4996	3.2195	1.0952	1.0952	2.3141
C5	1.2890	2.1333	2.3248	1.4996		3.1477	2.1713	2.1713	1.0841
H6	2.1719	1.0825	2.0852	3.2195	3.1477		3.9224	3.9224	4.1526
H7	3.0618	2.9237	2.1073	1.0952	2.1713	3.9224		1.7621	2.7387
H8	3.0618	2.9237	2.1073	1.0952	2.1713	3.9224	1.7621		2.7387
H9	2.0792	3.1854	3.3802	2.3141	1.0841	4.1526	2.7387	2.7387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.690	N1	C2	H6	118.966
N1	C5	C4	111.445	N1	C5	H9	122.128
C2	N1	C5	103.224	C2	N3	C4	104.047
N3	C2	H6	123.344	N3	C4	C5	103.594
N3	C4	H7	110.405	N3	C4	H8	110.405
C4	C5	H9	126.427	C5	C4	H7	112.672
C5	C4	H8	112.672	H7	C4	H8	107.121

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: B2PLYP=FULLultrafine/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 (4H-Imidazole)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)