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	hartrees
Energy at 0K	-221.975760
Energy at 298.15K	-221.981745
HF Energy	-221.975760
Nuclear repulsion energy	158.664490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3729	3045	9.82
2	A'	3725	3041	20.13
3	A'	3591	2932	6.72
4	A'	1960	1600	19.20
5	A'	1866	1524	8.95
6	A'	1739	1420	2.33
7	A'	1554	1269	4.50
8	A'	1498	1223	29.49
9	A'	1431	1168	0.71
10	A'	1161	948	20.99
11	A'	1151	939	6.91
12	A'	1106	903	1.50
13	A'	980	800	7.23
14	A'	962	785	9.74
15	A"	3701	3022	2.84
16	A"	1340	1094	0.76
17	A"	1156	943	4.07
18	A"	1077	880	0.60
19	A"	896	731	2.50
20	A"	624	509	12.37
21	A"	413	337	7.04

Atom	x (Å)	y (Å)	z (Å)
N1	-1.225	0.336	0.000
C2	0.000	1.156	0.000
N3	1.123	0.534	0.000
C4	0.752	-0.917	0.000
C5	-0.770	-0.867	0.000
H6	-0.091	2.239	0.000
H7	1.160	-1.409	0.886
H8	1.160	-1.409	-0.886
H9	-1.409	-1.746	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4741	2.3569	2.3408	1.2863	2.2156	3.0852	3.0852	2.0897
C2	1.4741		1.2838	2.2047	2.1648	1.0872	2.9510	2.9510	3.2254
N3	2.3569	1.2838		1.4976	2.3560	2.0930	2.1361	2.1361	3.4076
C4	2.3408	2.2047	1.4976		1.5236	3.2664	1.0927	1.0927	2.3151
C5	1.2863	2.1648	2.3560	1.5236		3.1799	2.1920	2.1920	1.0860
H6	2.2156	1.0872	2.0930	3.2664	3.1799		3.9570	3.9570	4.1971
H7	3.0852	2.9510	2.1361	1.0927	2.1920	3.9570		1.7725	2.7384
H8	3.0852	2.9510	2.1361	1.0927	2.1920	3.9570	1.7725		2.7384
H9	2.0897	3.2254	3.4076	2.3151	1.0860	4.1971	2.7384	2.7384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.262	N1	C2	H6	118.997
N1	C5	C4	112.556	N1	C5	H9	123.269
C2	N1	C5	103.085	C2	N3	C4	104.608
N3	C2	H6	123.741	N3	C4	C5	102.489
N3	C4	H7	110.132	N3	C4	H8	110.132
C4	C5	H9	124.175	C5	C4	H7	112.788
C5	C4	H8	112.788	H7	C4	H8	108.404

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

using model chemistry: HF/STO-3G

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	-0.237
2	C	0.107
3	N	-0.230
4	C	-0.063
5	C	0.049
6	H	0.092
7	H	0.096
8	H	0.096
9	H	0.089

	x	y	z	Total
	0.129	-1.781	0.000	1.786
CHELPG
AIM
ESP

	x	y	z
x	3.259	-0.413	0.000
y	-0.413	4.663	0.000
z	0.000	0.000	1.572

<r²>	82.325
(<r²>)^1/2	9.073

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

using model chemistry: HF/STO-3G

States and conformations

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