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	hartrees
Energy at 0K	-226.235386
Energy at 298.15K	-226.241334
HF Energy	-226.235386
Nuclear repulsion energy	162.890322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3531	57.51
2	A'	3291	3168	1.25
3	A'	3266	3144	0.92
4	A'	3262	3140	4.63
5	A'	1563	1505	12.33
6	A'	1506	1449	23.15
7	A'	1438	1385	16.20
8	A'	1374	1323	6.69
9	A'	1286	1238	0.50
10	A'	1167	1123	4.45
11	A'	1150	1107	3.81
12	A'	1099	1058	22.81
13	A'	1077	1037	38.92
14	A'	941	906	2.19
15	A'	904	870	6.46
16	A"	868	836	5.60
17	A"	810	780	43.30
18	A"	726	699	42.90
19	A"	677	651	4.89
20	A"	639	615	11.96
21	A"	519	500	98.19

Atom	x (Å)	y (Å)
N1	0.000	1.107
C2	-1.093	0.283
C3	1.121	0.300
N4	-0.742	-0.986
C5	0.636	-0.986
H6	-0.010	2.116
H7	-2.105	0.662
H8	2.122	0.704
H9	1.199	-1.909

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3684	1.3813	2.2207	2.1874	1.0090	2.1517	2.1601	3.2451
C2	1.3684		2.2140	1.3165	2.1448	2.1284	1.0810	3.2421	3.1709
C3	1.3813	2.2140		2.2645	1.3745	2.1393	3.2466	1.0790	2.2102
N4	2.2207	1.3165	2.2645		1.3789	3.1870	2.1382	3.3257	2.1494
C5	2.1874	2.1448	1.3745	1.3789		3.1684	3.1986	2.2498	1.0806
H6	1.0090	2.1284	2.1393	3.1870	3.1684		2.5500	2.5577	4.2021
H7	2.1517	1.0810	3.2466	2.1382	3.1986	2.5500		4.2275	4.1861
H8	2.1601	3.2421	1.0790	3.3257	2.2498	2.5577	4.2275		2.7705
H9	3.2451	3.1709	2.2102	2.1494	1.0806	4.2021	4.1861	2.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.588	N1	C2	H7	122.482
N1	C3	C5	105.076	N1	C3	H8	122.321
C2	N1	C3	107.256	C2	N1	H6	126.425
C2	N4	C5	105.423	C3	N1	H6	126.320
C3	C5	N4	110.658	C3	C5	H9	127.977
N4	C2	H7	125.930	N4	C5	H9	121.365
C5	C3	H8	132.604

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

using model chemistry: B3LYPultrafine/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	-0.354
2	C	0.094
3	C	-0.073
4	N	-0.317
5	C	-0.069
6	H	0.302
7	H	0.141
8	H	0.146
9	H	0.131

	x	y	z	Total
	1.203	3.679	0.000	3.870
CHELPG
AIM
ESP

	x	y	z
x	8.139	0.019	0.000
y	0.019	7.858	0.000
z	0.000	0.000	4.645

<r²>	80.499
(<r²>)^1/2	8.972

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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