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	hartrees
Energy at 0K	-225.005853
Energy at 298.15K	-225.011809
HF Energy	-225.005853
Nuclear repulsion energy	163.312883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3554	3514	53.44
2	A'	3217	3181	0.03
3	A'	3189	3153	1.52
4	A'	3183	3147	2.09
5	A'	1523	1506	10.73
6	A'	1480	1464	17.75
7	A'	1431	1415	7.24
8	A'	1370	1355	7.48
9	A'	1228	1214	1.89
10	A'	1197	1183	1.90
11	A'	1108	1096	3.67
12	A'	1073	1061	35.74
13	A'	1048	1037	18.87
14	A'	919	909	1.94
15	A'	876	866	8.45
16	A"	841	831	4.62
17	A"	780	771	34.24
18	A"	710	702	37.88
19	A"	674	666	3.08
20	A"	641	633	15.85
21	A"	578	571	88.52

Atom	x (Å)	y (Å)
N1	0.000	1.098
C2	-1.089	0.284
C3	1.114	0.304
N4	-0.735	-0.984
C5	0.631	-0.985
H6	-0.008	2.118
H7	-2.114	0.667
H8	2.127	0.715
H9	1.205	-1.917

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3602	1.3687	2.2080	2.1772	1.0195	2.1579	2.1611	3.2478
C2	1.3602		2.2037	1.3160	2.1376	2.1289	1.0946	3.2449	3.1797
C3	1.3687	2.2037		2.2533	1.3768	2.1335	3.2492	1.0928	2.2230
N4	2.2080	1.3160	2.2533		1.3658	3.1856	2.1514	3.3280	2.1533
C5	2.1772	2.1376	1.3768	1.3658		3.1684	3.2043	2.2648	1.0949
H6	1.0195	2.1289	2.1335	3.1856	3.1684		2.5573	2.5547	4.2139
H7	2.1579	1.0946	3.2492	2.1514	3.2043	2.5573		4.2415	4.2074
H8	2.1611	3.2449	1.0928	3.3280	2.2648	2.5547	4.2415		2.7891
H9	3.2478	3.1797	2.2230	2.1533	1.0949	4.2139	4.2074	2.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.176	N1	C2	H7	122.696
N1	C3	C5	104.932	N1	C3	H8	122.391
C2	N1	C3	107.713	C2	N1	H6	126.323
C2	N4	C5	105.686	C3	N1	H6	125.964
C3	C5	N4	110.493	C3	C5	H9	127.786
N4	C2	H7	126.128	N4	C5	H9	121.721
C5	C3	H8	132.676

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: LSDA/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	0.055
2	C	0.289
3	C	0.660
4	N	-0.180
5	C	0.265
6	H	-0.113
7	H	-0.252
8	H	-0.382
9	H	-0.342

	x	y	z	Total
	1.162	3.582	0.000	3.766
CHELPG
AIM
ESP

	x	y	z
x	8.896	-0.033	-0.000
y	-0.033	8.522	0.000
z	-0.000	0.000	5.099

<r²>	80.173
(<r²>)^1/2	8.954

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)