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	hartrees
Energy at 0K	-226.093924
Energy at 298.15K	-226.099841
HF Energy	-226.093924
Nuclear repulsion energy	160.963522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3086	12.37
2	A'	3245	3073	7.58
3	A'	3089	2925	0.52
4	A'	1721	1630	48.90
5	A'	1624	1538	15.78
6	A'	1434	1358	17.12
7	A'	1345	1274	30.53
8	A'	1327	1257	5.16
9	A'	1278	1210	5.71
10	A'	1058	1002	57.77
11	A'	1028	974	16.72
12	A'	960	909	2.31
13	A'	893	846	2.89
14	A'	886	839	13.42
15	A"	3131	2965	0.50
16	A"	1174	1112	0.22
17	A"	1018	964	12.31
18	A"	977	925	0.64
19	A"	762	722	4.64
20	A"	569	539	23.34
21	A"	356	337	7.89

Atom	x (Å)	y (Å)	z (Å)
N1	-1.199	0.354	0.000
C2	0.000	1.132	0.000
N3	1.114	0.506	0.000
C4	0.735	-0.897	0.000
C5	-0.765	-0.853	0.000
H6	-0.076	2.214	0.000
H7	1.143	-1.405	0.883
H8	1.143	-1.405	-0.883
H9	-1.432	-1.711	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4292	2.3182	2.3032	1.2828	2.1730	3.0592	3.0592	2.0778
C2	1.4292		1.2779	2.1576	2.1268	1.0853	2.9190	2.9190	3.1824
N3	2.3182	1.2779		1.4531	2.3184	2.0822	2.1051	2.1051	3.3751
C4	2.3032	2.1576	1.4531		1.4999	3.2152	1.0972	1.0972	2.3138
C5	1.2828	2.1268	2.3184	1.4999		3.1435	2.1730	2.1730	1.0864
H6	2.1730	1.0853	2.0822	3.2152	3.1435		3.9199	3.9199	4.1524
H7	3.0592	2.9190	2.1051	1.0972	2.1730	3.9199		1.7651	2.7383
H8	3.0592	2.9190	2.1051	1.0972	2.1730	3.9199	1.7651		2.7383
H9	2.0778	3.1824	3.3751	2.3138	1.0864	4.1524	2.7383	2.7383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.707	N1	C2	H6	118.942
N1	C5	C4	111.484	N1	C5	H9	122.343
C2	N1	C5	103.161	C2	N3	C4	104.196
N3	C2	H6	123.351	N3	C4	C5	103.451
N3	C4	H7	110.492	N3	C4	H8	110.492
C4	C5	H9	126.172	C5	C4	H7	112.669
C5	C4	H8	112.669	H7	C4	H8	107.102

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

using model chemistry: M06-2X/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	-0.391
2	C	0.167
3	N	-0.377
4	C	-0.261
5	C	0.049
6	H	0.191
7	H	0.216
8	H	0.216
9	H	0.191

	x	y	z	Total
	0.036	-2.076	0.000	2.076
CHELPG
AIM
ESP

	x	y	z
x	6.021	-0.388	0.000
y	-0.388	7.199	0.000
z	0.000	0.000	3.420

<r²>	81.209
(<r²>)^1/2	9.012

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

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

States and conformations

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