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	hartrees
Energy at 0K	-226.136864
Energy at 298.15K	-226.142875
HF Energy	-226.136864
Nuclear repulsion energy	163.476859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3703	3526	86.52
2	A'	3303	3145	0.80
3	A'	3281	3124	2.70
4	A'	3276	3119	1.46
5	A'	1598	1521	14.96
6	A'	1537	1464	25.95
7	A'	1467	1397	18.66
8	A'	1404	1337	8.61
9	A'	1290	1228	0.72
10	A'	1195	1138	5.46
11	A'	1160	1105	3.77
12	A'	1114	1060	28.16
13	A'	1092	1039	33.61
14	A'	947	902	2.61
15	A'	907	864	5.22
16	A"	898	856	5.04
17	A"	837	797	33.84
18	A"	745	710	50.34
19	A"	682	650	4.60
20	A"	647	616	9.80
21	A"	543	517	109.12

Atom	x (Å)	y (Å)
N1	0.000	1.105
C2	-1.087	0.281
C3	1.117	0.298
N4	-0.743	-0.981
C5	0.635	-0.985
H6	-0.012	2.113
H7	-2.100	0.662
H8	2.119	0.699
H9	1.196	-1.908

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3640	1.3784	2.2144	2.1842	1.0080	2.1462	2.1575	3.2418
C2	1.3640		2.2046	1.3086	2.1377	2.1239	1.0820	3.2332	3.1634
C3	1.3784	2.2046		2.2574	1.3704	2.1377	3.2379	1.0788	2.2074
N4	2.2144	1.3086	2.2574		1.3780	3.1792	2.1313	3.3184	2.1490
C5	2.1842	2.1377	1.3704	1.3780		3.1647	3.1928	2.2442	1.0803
H6	1.0080	2.1239	2.1377	3.1792	3.1647		2.5426	2.5574	4.1986
H7	2.1462	1.0820	3.2379	2.1313	3.1928	2.5426		4.2191	4.1797
H8	2.1575	3.2332	1.0788	3.3184	2.2442	2.5574	4.2191		2.7656
H9	3.2418	3.1634	2.2074	2.1490	1.0803	4.1986	4.1797	2.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.888	N1	C2	H7	122.242
N1	C3	C5	105.239	N1	C3	H8	122.339
C2	N1	C3	107.011	C2	N1	H6	126.469
C2	N4	C5	105.416	C3	N1	H6	126.521
C3	C5	N4	110.447	C3	C5	H9	128.123
N4	C2	H7	125.870	N4	C5	H9	121.430
C5	C3	H8	132.423

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

using model chemistry: M06-2X/6-31+G**

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	-0.402
2	C	0.073
3	C	-0.088
4	N	-0.304
5	C	-0.118
6	H	0.334
7	H	0.168
8	H	0.177
9	H	0.159

	x	y	z	Total
	1.193	3.720	0.000	3.907
CHELPG
AIM
ESP

	x	y	z
x	7.834	-0.018	0.000
y	-0.018	7.602	0.000
z	0.000	0.000	4.417

<r²>	79.934
(<r²>)^1/2	8.941

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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