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	hartrees
Energy at 0K	-223.549109
Energy at 298.15K	-223.555468
HF Energy	-223.549109
Nuclear repulsion energy	163.634982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3856	3481	104.06
2	A'	3494	3154	1.92
3	A'	3467	3130	0.10
4	A'	3466	3129	4.31
5	A'	1688	1524	28.76
6	A'	1610	1453	13.45
7	A'	1532	1383	19.84
8	A'	1447	1306	12.68
9	A'	1396	1260	1.63
10	A'	1251	1129	1.26
11	A'	1169	1055	2.40
12	A'	1150	1038	29.22
13	A'	1123	1014	44.57
14	A'	1045	943	2.20
15	A'	1004	906	13.49
16	A"	1078	973	0.71
17	A"	1018	919	7.60
18	A"	908	820	41.13
19	A"	744	672	20.38
20	A"	736	664	229.31
21	A"	705	637	0.13

Atom	x (Å)	y (Å)
N1	0.000	1.103
C2	-1.096	0.285
C3	1.118	0.285
N4	-0.746	-0.968
C5	0.648	-0.983
H6	-0.001	2.097
H7	-2.092	0.657
H8	2.108	0.671
H9	1.194	-1.894

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3680	1.3847	2.2009	2.1843	0.9944	2.1391	2.1518	3.2263
C2	1.3680		2.2136	1.3000	2.1558	2.1179	1.0633	3.2273	3.1610
C3	1.3847	2.2136		2.2457	1.3526	2.1295	3.2310	1.0630	2.1808
N4	2.2009	1.3000	2.2457		1.3940	3.1542	2.1095	3.2912	2.1503
C5	2.1843	2.1558	1.3526	1.3940		3.1480	3.1931	2.2066	1.0624
H6	0.9944	2.1179	2.1295	3.1542	3.1480		2.5391	2.5460	4.1666
H7	2.1391	1.0633	3.2310	2.1095	3.1931	2.5391		4.2001	4.1602
H8	2.1518	3.2273	1.0630	3.2912	2.2066	2.5460	4.2001		2.7232
H9	3.2263	3.1610	2.1808	2.1503	1.0624	4.1666	4.1602	2.7232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.138	N1	C2	H7	122.748
N1	C3	C5	105.866	N1	C3	H8	122.523
C2	N1	C3	107.058	C2	N1	H6	126.690
C2	N4	C5	106.249	C3	N1	H6	126.252
C3	C5	N4	109.689	C3	C5	H9	128.712
N4	C2	H7	126.114	N4	C5	H9	121.599
C5	C3	H8	131.611

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

using model chemistry: HF/3-21G*

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	-0.892
2	C	0.391
3	C	0.043
4	N	-0.624
5	C	-0.075
6	H	0.375
7	H	0.268
8	H	0.265
9	H	0.248

	x	y	z	Total
	1.291	3.764	0.000	3.980
CHELPG	1.285	3.688	0.000	3.906
AIM
ESP

	x	y	z
x	6.060	-0.223	0.000
y	-0.223	6.034	0.000
z	0.000	0.000	1.805

<r²>	79.606
(<r²>)^1/2	8.922

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

using model chemistry: HF/3-21G*

States and conformations

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