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	hartrees
Energy at 0K	-226.111990
Energy at 298.15K	-226.117775
HF Energy	-226.111990
Nuclear repulsion energy	158.914596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3119	19.07
2	A'	3122	3097	13.60
3	A'	2967	2943	2.47
4	A'	1582	1569	36.17
5	A'	1483	1471	7.07
6	A'	1390	1379	16.97
7	A'	1288	1278	17.96
8	A'	1271	1260	4.21
9	A'	1227	1217	9.40
10	A'	985	977	55.60
11	A'	945	938	4.98
12	A'	906	899	4.45
13	A'	849	842	10.48
14	A'	842	836	4.70
15	A"	2995	2971	3.11
16	A"	1129	1120	0.27
17	A"	968	960	9.15
18	A"	917	910	0.35
19	A"	728	722	6.23
20	A"	548	544	17.53
21	A"	364	361	7.77

Atom	x (Å)	y (Å)	z (Å)
N1	-1.212	0.358	0.000
C2	0.000	1.146	0.000
N3	1.126	0.512	0.000
C4	0.745	-0.908	0.000
C5	-0.777	-0.864	0.000
H6	-0.081	2.237	0.000
H7	1.158	-1.423	0.887
H8	1.158	-1.423	-0.887
H9	-1.446	-1.731	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4457	2.3436	2.3308	1.2973	2.1933	3.0946	3.0946	2.1026
C2	1.4457		1.2927	2.1848	2.1550	1.0941	2.9540	2.9540	3.2204
N3	2.3436	1.2927		1.4701	2.3485	2.1059	2.1283	2.1283	3.4131
C4	2.3308	2.1848	1.4701		1.5223	3.2516	1.1054	1.1054	2.3405
C5	1.2973	2.1550	2.3485	1.5223		3.1783	2.2007	2.2007	1.0955
H6	2.1933	1.0941	2.1059	3.2516	3.1783		3.9644	3.9644	4.1968
H7	3.0946	2.9540	2.1283	1.1054	2.2007	3.9644		1.7730	2.7682
H8	3.0946	2.9540	2.1283	1.1054	2.2007	3.9644	1.7730		2.7682
H9	2.1026	3.2204	3.4131	2.3405	1.0955	4.1968	2.7682	2.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.594	N1	C2	H6	118.780
N1	C5	C4	111.255	N1	C5	H9	122.752
C2	N1	C5	103.419	C2	N3	C4	104.336
N3	C2	H6	123.626	N3	C4	C5	103.396
N3	C4	H7	110.655	N3	C4	H8	110.655
C4	C5	H9	125.992	C5	C4	H7	112.786
C5	C4	H8	112.786	H7	C4	H8	106.634

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

using model chemistry: BLYP/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	-0.338
2	C	0.164
3	N	-0.330
4	C	-0.201
5	C	0.078
6	H	0.138
7	H	0.177
8	H	0.177
9	H	0.135

	x	y	z	Total
	0.073	-1.995	0.000	1.997
CHELPG
AIM
ESP

	x	y	z
x	6.317	-0.317	0.000
y	-0.317	7.518	0.000
z	0.000	0.000	3.489

<r²>	82.814
(<r²>)^1/2	9.100

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

using model chemistry: BLYP/6-31G*

States and conformations

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