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	hartrees
Energy at 0K	-226.158243
Energy at 298.15K	-226.164287
HF Energy	-226.158243
Nuclear repulsion energy	161.536786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3528	36.61
2	A'	3335	3208	2.86
3	A'	3321	3195	3.55
4	A'	3309	3183	3.39
5	A'	1556	1497	16.44
6	A'	1490	1434	11.54
7	A'	1427	1373	14.29
8	A'	1354	1302	9.65
9	A'	1285	1236	1.54
10	A'	1171	1127	1.05
11	A'	1132	1089	11.33
12	A'	1111	1069	14.99
13	A'	1070	1029	33.30
14	A'	945	910	3.20
15	A'	907	872	8.11
16	A"	889	855	7.26
17	A"	812	782	39.51
18	A"	757	728	24.57
19	A"	679	653	8.70
20	A"	662	636	137.47
21	A"	631	607	33.58

Atom	x (Å)	y (Å)
N1	0.000	1.115
C2	-1.108	0.289
C3	1.131	0.301
N4	-0.750	-0.995
C5	0.650	-0.992
H6	-0.003	2.123
H7	-2.117	0.662
H8	2.128	0.706
H9	1.204	-1.915

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3817	1.3933	2.2394	2.2046	1.0084	2.1653	2.1667	3.2598
C2	1.3817		2.2389	1.3337	2.1755	2.1412	1.0760	3.2626	3.1942
C3	1.3933	2.2389		2.2841	1.3789	2.1461	3.2683	1.0762	2.2165
N4	2.2394	1.3337	2.2841		1.4002	3.2068	2.1489	3.3430	2.1593
C5	2.2046	2.1755	1.3789	1.4002		3.1826	3.2242	2.2506	1.0762
H6	1.0084	2.1412	2.1461	3.2068	3.1826		2.5704	2.5588	4.2141
H7	2.1653	1.0760	3.2683	2.1489	3.2242	2.5704		4.2455	4.2037
H8	2.1667	3.2626	1.0762	3.3430	2.2506	2.5588	4.2455		2.7785
H9	3.2598	3.1942	2.2165	2.1593	1.0762	4.2141	4.2037	2.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.102	N1	C2	H7	123.048
N1	C3	C5	105.354	N1	C3	H8	122.139
C2	N1	C3	107.572	C2	N1	H6	126.534
C2	N4	C5	105.431	C3	N1	H6	125.894
C3	C5	N4	110.542	C3	C5	H9	128.641
N4	C2	H7	125.850	N4	C5	H9	120.816
C5	C3	H8	132.507

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	-0.691
2	C	0.228
3	C	0.083
4	N	-0.418
5	C	-0.095
6	H	0.343
7	H	0.191
8	H	0.188
9	H	0.171

	x	y	z	Total
	1.328	3.754	0.000	3.982
CHELPG
AIM
ESP

	x	y	z
x	7.059	-0.184	0.000
y	-0.184	6.824	0.000
z	0.000	0.000	2.377

<r²>	81.025
(<r²>)^1/2	9.001

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)