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	hartrees
Energy at 0K	-224.883869
Energy at 298.15K	-224.890039
HF Energy	-224.883869
Nuclear repulsion energy	162.699277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3051	16.60
2	A'	3339	3027	14.37
3	A'	3185	2887	11.02
4	A'	1850	1677	81.88
5	A'	1746	1583	32.61
6	A'	1552	1407	9.45
7	A'	1454	1318	38.79
8	A'	1438	1303	19.94
9	A'	1396	1265	4.56
10	A'	1125	1020	82.11
11	A'	1089	987	19.58
12	A'	1002	908	2.27
13	A'	957	867	1.58
14	A'	942	854	13.43
15	A"	3217	2916	7.39
16	A"	1284	1164	0.38
17	A"	1137	1031	14.18
18	A"	1097	995	1.20
19	A"	845	766	2.51
20	A"	609	552	31.40
21	A"	407	369	3.86

Atom	x (Å)	y (Å)	z (Å)
N1	-1.182	0.341	0.000
C2	0.000	1.125	0.000
N3	1.092	0.510	0.000
C4	0.736	-0.891	0.000
C5	-0.759	-0.845	0.000
H6	-0.083	2.194	0.000
H7	1.131	-1.396	0.875
H8	1.131	-1.396	-0.875
H9	-1.416	-1.695	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4181	2.2801	2.2794	1.2595	2.1543	3.0218	3.0218	2.0494
C2	1.4181		1.2533	2.1461	2.1114	1.0723	2.8982	2.8982	3.1556
N3	2.2801	1.2533		1.4454	2.2941	2.0535	2.0975	2.0975	3.3396
C4	2.2794	2.1461	1.4454		1.4956	3.1918	1.0847	1.0847	2.2975
C5	1.2595	2.1114	2.2941	1.4956		3.1137	2.1542	2.1542	1.0741
H6	2.1543	1.0723	2.0535	3.1918	3.1137		3.8893	3.8893	4.1112
H7	3.0218	2.8982	2.0975	1.0847	2.1542	3.8893		1.7501	2.7098
H8	3.0218	2.8982	2.0975	1.0847	2.1542	3.8893	1.7501		2.7098
H9	2.0494	3.1556	3.3396	2.2975	1.0741	4.1112	2.7098	2.7098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.051	N1	C2	H6	119.126
N1	C5	C4	111.364	N1	C5	H9	122.655
C2	N1	C5	103.943	C2	N3	C4	105.129
N3	C2	H6	123.823	N3	C4	C5	102.514
N3	C4	H7	111.190	N3	C4	H8	111.190
C4	C5	H9	125.982	C5	C4	H7	112.220
C5	C4	H8	112.220	H7	C4	H8	107.543

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

using model chemistry: HF/Def2TZVPP

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	-0.364
2	C	0.229
3	N	-0.371
4	C	0.123
5	C	0.081
6	H	0.091
7	H	0.064
8	H	0.064
9	H	0.084

	x	y	z	Total
	-0.161	-2.140	0.000	2.146
CHELPG
AIM
ESP

	x	y	z
x	6.544	-0.421	0.000
y	-0.421	7.448	0.000
z	0.000	0.000	4.406

<r²>	80.270
(<r²>)^1/2	8.959

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

using model chemistry: HF/Def2TZVPP

States and conformations

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