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	hartrees
Energy at 0K	-224.830049
Energy at 298.15K	-224.836218
HF Energy	-224.830049
Nuclear repulsion energy	161.968864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3381	3079	14.97
2	A'	3354	3054	12.98
3	A'	3193	2908	11.81
4	A'	1845	1680	82.97
5	A'	1744	1588	34.72
6	A'	1536	1399	9.92
7	A'	1444	1314	32.14
8	A'	1429	1301	25.60
9	A'	1378	1255	3.41
10	A'	1127	1026	74.30
11	A'	1091	993	23.73
12	A'	1003	913	1.71
13	A'	957	871	2.36
14	A'	940	856	12.54
15	A"	3233	2944	7.21
16	A"	1271	1157	0.43
17	A"	1126	1025	15.07
18	A"	1087	990	1.21
19	A"	837	763	2.72
20	A"	607	553	30.92
21	A"	404	367	3.77

Atom	x (Å)	y (Å)	z (Å)
N1	-1.188	0.346	0.000
C2	0.000	1.129	0.000
N3	1.099	0.509	0.000
C4	0.738	-0.894	0.000
C5	-0.762	-0.848	0.000
H6	-0.081	2.205	0.000
H7	1.135	-1.401	0.881
H8	1.135	-1.401	-0.881
H9	-1.424	-1.703	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4226	2.2926	2.2903	1.2676	2.1637	3.0371	3.0371	2.0621
C2	1.4226		1.2618	2.1534	2.1183	1.0791	2.9096	2.9096	3.1694
N3	2.2926	1.2618		1.4488	2.3026	2.0660	2.1037	2.1037	3.3550
C4	2.2903	2.1534	1.4488		1.5000	3.2054	1.0915	1.0915	2.3080
C5	1.2676	2.1183	2.3026	1.5000		3.1278	2.1632	2.1632	1.0814
H6	2.1637	1.0791	2.0660	3.2054	3.1278		3.9061	3.9061	4.1320
H7	3.0371	2.9096	2.1037	1.0915	2.1632	3.9061		1.7625	2.7233
H8	3.0371	2.9096	2.1037	1.0915	2.1632	3.9061	1.7625		2.7233
H9	2.0621	3.1694	3.3550	2.3080	1.0814	4.1320	2.7233	2.7233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.178	N1	C2	H6	119.104
N1	C5	C4	111.421	N1	C5	H9	122.570
C2	N1	C5	103.741	C2	N3	C4	104.992
N3	C2	H6	123.718	N3	C4	C5	102.668
N3	C4	H7	111.040	N3	C4	H8	111.040
C4	C5	H9	126.009	C5	C4	H7	112.218
C5	C4	H8	112.218	H7	C4	H8	107.678

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.735
2	C	0.800
3	N	-0.632
4	C	0.675
5	C	0.330
6	H	-0.112
7	H	-0.079
8	H	-0.079
9	H	-0.169

	x	y	z	Total
	-0.177	-2.166	0.000	2.173
CHELPG
AIM
ESP

	x	y	z
x	6.966	-0.378	0.000
y	-0.378	7.712	0.000
z	0.000	0.000	4.751

<r²>	80.938
(<r²>)^1/2	8.997

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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