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	hartrees
Energy at 0K	-39.174950
Energy at 298.15K	-39.180897
HF Energy	-39.174950
Nuclear repulsion energy	84.348141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3694	54.73
2	A'	3279	3279	8.53
3	A'	3254	3254	4.81
4	A'	3251	3251	14.92
5	A'	1566	1566	13.35
6	A'	1508	1508	21.37
7	A'	1441	1441	16.64
8	A'	1377	1377	7.32
9	A'	1282	1282	0.28
10	A'	1170	1170	4.70
11	A'	1148	1148	4.58
12	A'	1097	1097	28.91
13	A'	1077	1077	36.34
14	A'	937	937	2.75
15	A'	896	896	7.22
16	A"	880	880	6.63
17	A"	816	816	40.94
18	A"	726	726	47.36
19	A"	678	678	3.05
20	A"	641	641	10.31
21	A"	515	515	105.28

Atom	x (Å)	y (Å)
N1	0.000	1.113
C2	-1.093	0.282
C3	1.125	0.298
N4	-0.748	-0.986
C5	0.639	-0.990
H6	-0.010	2.123
H7	-2.108	0.665
H8	2.129	0.701
H9	1.200	-1.917

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3726	1.3886	2.2284	2.1982	1.0097	2.1554	2.1683	3.2594
C2	1.3726		2.2174	1.3149	2.1493	2.1349	1.0852	3.2487	3.1778
C3	1.3886	2.2174		2.2705	1.3771	2.1485	3.2537	1.0820	2.2170
N4	2.2284	1.3149	2.2705		1.3866	3.1952	2.1398	3.3348	2.1591
C5	2.1982	2.1493	1.3771	1.3866		3.1800	3.2076	2.2539	1.0838
H6	1.0097	2.1349	2.1485	3.1952	3.1800		2.5546	2.5686	4.2176
H7	2.1554	1.0852	3.2537	2.1398	3.2076	2.5546		4.2373	4.1973
H8	2.1683	3.2487	1.0820	3.3348	2.2539	2.5686	4.2373		2.7781
H9	3.2594	3.1778	2.2170	2.1591	1.0838	4.2176	4.1973	2.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.012	N1	C2	H7	122.126
N1	C3	C5	105.274	N1	C3	H8	122.234
C2	N1	C3	106.849	C2	N1	H6	126.639
C2	N4	C5	105.388	C3	N1	H6	126.513
C3	C5	N4	110.478	C3	C5	H9	128.154
N4	C2	H7	125.862	N4	C5	H9	121.368
C5	C3	H8	132.492

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.166
2	C	-0.277
3	C	-0.279
4	N	-0.044
5	C	-0.208
6	H	0.365
7	H	0.193
8	H	0.220
9	H	0.197

	x	y	z	Total
	1.154	3.764	0.000	3.937
CHELPG
AIM
ESP

	x	y	z
x	7.596	-0.142	0.000
y	-0.142	7.235	0.000
z	0.000	0.000	3.782

<r²>	66.624
(<r²>)^1/2	8.162

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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