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	hartrees
Energy at 0K	-226.229355
Energy at 298.15K	-226.235264
HF Energy	-226.229355
Nuclear repulsion energy	162.896578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3634	3487	36.61
2	A'	3299	3165	4.31
3	A'	3276	3143	4.00
4	A'	3268	3135	8.63
5	A'	1572	1508	11.49
6	A'	1520	1458	18.97
7	A'	1452	1393	15.44
8	A'	1380	1324	8.21
9	A'	1290	1238	0.45
10	A'	1171	1123	4.52
11	A'	1160	1113	3.14
12	A'	1108	1063	19.07
13	A'	1084	1040	32.36
14	A'	934	896	1.74
15	A'	892	855	8.45
16	A"	850	816	8.78
17	A"	792	760	40.12
18	A"	714	685	20.98
19	A"	679	652	1.57
20	A"	641	615	17.37
21	A"	510	489	94.46

Atom	x (Å)	y (Å)
N1	0.000	1.109
C2	-1.089	0.281
C3	1.121	0.300
N4	-0.746	-0.988
C5	0.637	-0.986
H6	-0.010	2.120
H7	-2.102	0.663
H8	2.122	0.707
H9	1.197	-1.911

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3686	1.3829	2.2257	2.1894	1.0110	2.1492	2.1596	3.2487
C2	1.3686		2.2107	1.3141	2.1406	2.1331	1.0829	3.2393	3.1671
C3	1.3829	2.2107		2.2681	1.3740	2.1429	3.2441	1.0801	2.2122
N4	2.2257	1.3141	2.2681		1.3823	3.1940	2.1368	3.3310	2.1510
C5	2.1894	2.1406	1.3740	1.3823		3.1723	3.1969	2.2519	1.0818
H6	1.0110	2.1331	2.1429	3.1940	3.1723		2.5502	2.5572	4.2078
H7	2.1492	1.0829	3.2441	2.1368	3.1969	2.5502		4.2245	4.1847
H8	2.1596	3.2393	1.0801	3.3310	2.2519	2.5572	4.2245		2.7765
H9	3.2487	3.1671	2.2122	2.1510	1.0818	4.2078	4.1847	2.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.105	N1	C2	H7	122.057
N1	C3	C5	105.157	N1	C3	H8	122.042
C2	N1	C3	106.923	C2	N1	H6	126.723
C2	N4	C5	105.064	C3	N1	H6	126.354
C3	C5	N4	110.750	C3	C5	H9	128.132
N4	C2	H7	125.837	N4	C5	H9	121.117
C5	C3	H8	132.801

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

using model chemistry: TPSSh/6-31G*

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	-0.573
2	C	0.202
3	C	-0.001
4	N	-0.439
5	C	-0.054
6	H	0.349
7	H	0.178
8	H	0.177
9	H	0.161

	x	y	z	Total
	1.125	3.561	0.000	3.734
CHELPG
AIM
ESP

	x	y	z
x	7.133	-0.185	0.000
y	-0.185	6.868	0.000
z	0.000	0.000	2.619

<r²>	79.733
(<r²>)^1/2	8.929

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

using model chemistry: TPSSh/6-31G*

States and conformations

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