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	hartrees
Energy at 0K	-226.248637
Energy at 298.15K	-226.254563
HF Energy	-226.248637
Nuclear repulsion energy	160.709789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3096	12.90
2	A'	3179	3073	9.75
3	A'	3032	2932	1.85
4	A'	1651	1597	45.30
5	A'	1551	1499	10.09
6	A'	1403	1357	22.79
7	A'	1316	1273	24.37
8	A'	1300	1257	4.61
9	A'	1258	1216	7.92
10	A'	1028	994	61.95
11	A'	992	959	11.26
12	A'	934	903	4.73
13	A'	882	853	1.02
14	A'	880	851	15.62
15	A"	3061	2959	2.20
16	A"	1159	1120	0.38
17	A"	1004	970	14.35
18	A"	964	932	0.72
19	A"	754	729	6.60
20	A"	569	550	22.00
21	A"	372	360	7.27

Atom	x (Å)	y (Å)	z (Å)
N1	-1.198	0.355	0.000
C2	0.000	1.136	0.000
N3	1.116	0.508	0.000
C4	0.734	-0.900	0.000
C5	-0.766	-0.856	0.000
H6	-0.077	2.217	0.000
H7	1.144	-1.411	0.879
H8	1.144	-1.411	-0.879
H9	-1.436	-1.710	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4304	2.3188	2.3038	1.2854	2.1733	3.0625	3.0625	2.0781
C2	1.4304		1.2802	2.1642	2.1341	1.0836	2.9272	2.9272	3.1875
N3	2.3188	1.2802		1.4587	2.3240	2.0841	2.1106	2.1106	3.3807
C4	2.3038	2.1642	1.4587		1.5008	3.2207	1.0967	1.0967	2.3161
C5	1.2854	2.1341	2.3240	1.5008		3.1489	2.1755	2.1755	1.0852
H6	2.1733	1.0836	2.0841	3.2207	3.1489		3.9274	3.9274	4.1549
H7	3.0625	2.9272	2.1106	1.0967	2.1755	3.9274		1.7589	2.7428
H8	3.0625	2.9272	2.1106	1.0967	2.1755	3.9274	1.7589		2.7428
H9	2.0781	3.1875	3.3807	2.3161	1.0852	4.1549	2.7428	2.7428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.518	N1	C2	H6	119.003
N1	C5	C4	111.321	N1	C5	H9	122.250
C2	N1	C5	103.466	C2	N3	C4	104.211
N3	C2	H6	123.479	N3	C4	C5	103.484
N3	C4	H7	110.567	N3	C4	H8	110.567
C4	C5	H9	126.429	C5	C4	H7	112.835
C5	C4	H8	112.835	H7	C4	H8	106.619

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	N	-0.262
2	C	0.118
3	N	-0.276
4	C	-0.129
5	C	0.002
6	H	0.120
7	H	0.153
8	H	0.153
9	H	0.120

	x	y	z	Total
	0.045	-2.062	0.000	2.062
CHELPG
AIM
ESP

	x	y	z
x	6.414	-0.373	0.000
y	-0.373	7.557	0.000
z	0.000	0.000	3.886

<r²>	81.595
(<r²>)^1/2	9.033

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

using model chemistry: B3LYP/6-311G**

States and conformations

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