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	hartrees
Energy at 0K	-226.044499
Energy at 298.15K	-226.050313
HF Energy	-226.044499
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3106	21.01
2	A'	3149	3087	16.68
3	A'	2994	2936	3.34
4	A'	1605	1574	39.01
5	A'	1506	1476	7.85
6	A'	1396	1368	17.93
7	A'	1299	1273	20.39
8	A'	1282	1257	4.43
9	A'	1238	1213	9.11
10	A'	1013	993	55.60
11	A'	968	949	8.88
12	A'	921	903	5.11
13	A'	863	847	12.31
14	A'	859	842	3.48
15	A"	3030	2970	3.28
16	A"	1141	1118	0.26
17	A"	973	954	10.29
18	A"	923	905	0.37
19	A"	728	714	7.03
20	A"	553	542	19.21
21	A"	360	353	8.19

Atom	x (Å)	y (Å)	z (Å)
N1	-1.209	0.363	0.000
C2	0.000	1.139	0.000
N3	1.129	0.507	0.000
C4	0.735	-0.904	0.000
C5	-0.771	-0.861	0.000
H6	-0.074	2.227	0.000
H7	1.147	-1.420	0.884
H8	1.147	-1.420	-0.884
H9	-1.445	-1.719	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4370	2.3428	2.3205	1.2991	2.1827	3.0839	3.0839	2.0952
C2	1.4370		1.2942	2.1716	2.1432	1.0904	2.9402	2.9402	3.2028
N3	2.3428	1.2942		1.4652	2.3411	2.0994	2.1197	2.1197	3.4031
C4	2.3205	2.1716	1.4652		1.5068	3.2343	1.1033	1.1033	2.3271
C5	1.2991	2.1432	2.3411	1.5068		3.1652	2.1852	2.1852	1.0915
H6	2.1827	1.0904	2.0994	3.2343	3.1652		3.9461	3.9461	4.1775
H7	3.0839	2.9402	2.1197	1.1033	2.1852	3.9461		1.7685	2.7551
H8	3.0839	2.9402	2.1197	1.1033	2.1852	3.9461	1.7685		2.7551
H9	2.0952	3.2028	3.4031	2.3271	1.0915	4.1775	2.7551	2.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.546	N1	C2	H6	118.803
N1	C5	C4	111.113	N1	C5	H9	122.818
C2	N1	C5	103.480	C2	N3	C4	104.293
N3	C2	H6	123.652	N3	C4	C5	103.568
N3	C4	H7	110.550	N3	C4	H8	110.550
C4	C5	H9	126.069	C5	C4	H7	112.708
C5	C4	H8	112.708	H7	C4	H8	106.813

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	N	-0.358
2	C	0.157
3	N	-0.349
4	C	-0.235
5	C	0.058
6	H	0.165
7	H	0.199
8	H	0.199
9	H	0.164

	x	y	z
x	6.311	-0.319	0.000
y	-0.319	7.455	0.000
z	0.000	0.000	3.487

<r²>	82.100
(<r²>)^1/2	9.061

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

using model chemistry: B97D3/6-31G*

States and conformations

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