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	hartrees
Energy at 0K	-226.156316
Energy at 298.15K	-226.162122
HF Energy	-226.156316
Nuclear repulsion energy	161.434142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3528	34.36
2	A'	3208	3191	2.61
3	A'	3187	3170	1.58
4	A'	3181	3164	4.90
5	A'	1498	1491	8.95
6	A'	1444	1436	20.71
7	A'	1377	1369	14.91
8	A'	1315	1308	5.96
9	A'	1243	1236	0.49
10	A'	1117	1111	4.27
11	A'	1111	1105	4.32
12	A'	1059	1053	20.47
13	A'	1039	1034	35.66
14	A'	909	905	2.14
15	A'	872	867	7.44
16	A"	821	817	8.85
17	A"	758	754	53.80
18	A"	687	683	31.46
19	A"	654	651	3.18
20	A"	617	614	13.51
21	A"	493	491	85.87

Atom	x (Å)	y (Å)
N1	0.000	1.117
C2	-1.104	0.285
C3	1.131	0.304
N4	-0.748	-0.997
C5	0.643	-0.994
H6	-0.008	2.134
H7	-2.122	0.666
H8	2.137	0.714
H9	1.208	-1.922

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3821	1.3935	2.2427	2.2061	1.0175	2.1693	2.1744	3.2706
C2	1.3821		2.2351	1.3303	2.1642	2.1497	1.0876	3.2687	3.1963
C3	1.3935	2.2351		2.2861	1.3861	2.1564	3.2737	1.0860	2.2272
N4	2.2427	1.3303	2.2861		1.3913	3.2179	2.1573	3.3547	2.1645
C5	2.2061	2.1642	1.3861	1.3913		3.1948	3.2248	2.2691	1.0875
H6	1.0175	2.1497	2.1564	3.2179	3.1948		2.5737	2.5722	4.2351
H7	2.1693	1.0876	3.2737	2.1573	3.2248	2.5737		4.2591	4.2182
H8	2.1744	3.2687	1.0860	3.3547	2.2691	2.5722	4.2591		2.7953
H9	3.2706	3.1963	2.2272	2.1645	1.0875	4.2351	4.2182	2.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.535	N1	C2	H7	122.443
N1	C3	C5	105.063	N1	C3	H8	122.070
C2	N1	C3	107.277	C2	N1	H6	126.567
C2	N4	C5	105.330	C3	N1	H6	126.156
C3	C5	N4	110.795	C3	C5	H9	128.017
N4	C2	H7	126.022	N4	C5	H9	121.187
C5	C3	H8	132.867

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

using model chemistry: BLYP/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	-0.322
2	C	0.082
3	C	-0.064
4	N	-0.295
5	C	-0.060
6	H	0.285
7	H	0.128
8	H	0.129
9	H	0.116

	x	y	z	Total
	1.193	3.610	0.000	3.802
CHELPG
AIM
ESP

	x	y	z
x	8.612	0.061	0.000
y	0.061	8.318	0.000
z	0.000	0.000	4.858

<r²>	81.812
(<r²>)^1/2	9.045

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

using model chemistry: BLYP/6-31+G**

States and conformations

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