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	hartrees
Energy at 0K	-224.821507
Energy at 298.15K	-224.827421
HF Energy	-224.821507
Nuclear repulsion energy	158.445301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3124	0.99
2	A'	3230	3097	4.42
3	A'	3091	2963	1.11
4	A'	1625	1557	27.02
5	A'	1547	1483	6.67
6	A'	1456	1396	20.89
7	A'	1314	1260	17.75
8	A'	1293	1240	2.48
9	A'	1256	1204	15.04
10	A'	999	958	50.65
11	A'	958	918	1.11
12	A'	915	877	4.77
13	A'	863	828	15.03
14	A'	840	805	10.47
15	A"	3137	3007	0.33
16	A"	1185	1136	0.02
17	A"	1020	978	22.90
18	A"	981	941	0.09
19	A"	785	752	10.91
20	A"	578	554	23.86
21	A"	375	360	13.43

Atom	x (Å)	y (Å)	z (Å)
N1	-1.139	-0.548	0.000
C2	-0.770	0.878	0.000
N3	0.491	1.138	0.000
C4	1.172	-0.199	0.000
C5	0.000	-1.167	0.000
H6	-1.553	1.617	0.000
H7	1.799	-0.286	0.893
H8	1.799	-0.286	-0.893
H9	0.080	-2.244	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4733	2.3458	2.3372	1.2962	2.2044	3.0817	3.0817	2.0883
C2	1.4733		1.2874	2.2201	2.1849	1.0768	2.9579	2.9579	3.2353
N3	2.3458	1.2874		1.5005	2.3571	2.0992	2.1300	2.1300	3.4072
C4	2.3372	2.2201	1.5005		1.5201	3.2742	1.0945	1.0945	2.3183
C5	1.2962	2.1849	2.3571	1.5201		3.1876	2.1929	2.1929	1.0799
H6	2.2044	1.0768	2.0992	3.2742	3.1876		3.9563	3.9563	4.1919
H7	3.0817	2.9579	2.1300	1.0945	2.1929	3.9563		1.7858	2.7539
H8	3.0817	2.9579	2.1300	1.0945	2.1929	3.9563	1.7858		2.7539
H9	2.0883	3.2353	3.4072	2.3183	1.0799	4.1919	2.7539	2.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.197	N1	C2	H6	118.818
N1	C5	C4	111.932	N1	C5	H9	122.755
C2	N1	C5	103.984	C2	N3	C4	105.305
N3	C2	H6	124.984	N3	C4	C5	102.582
N3	C4	H7	109.331	N3	C4	H8	109.331
C4	C5	H9	125.313	C5	C4	H7	112.998
C5	C4	H8	112.998	H7	C4	H8	109.336

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

using model chemistry: M06-2X/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	-0.447
2	C	0.170
3	N	-0.430
4	C	-0.354
5	C	0.028
6	H	0.254
7	H	0.269
8	H	0.269
9	H	0.241

	x	y	z	Total
	1.564	-1.475	0.000	2.150
CHELPG
AIM
ESP

	x	y	z
x	6.437	-0.746	0.000
y	-0.746	5.763	0.000
z	0.000	0.000	2.937

<r²>	83.481
(<r²>)^1/2	9.137

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

using model chemistry: M06-2X/3-21G

States and conformations

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