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	hartrees
Energy at 0K	-226.267859
Energy at 298.15K	-226.273806
HF Energy	-226.267859
Nuclear repulsion energy	163.246079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3537	37.29
2	A'	3269	3159	4.22
3	A'	3243	3133	2.11
4	A'	3238	3129	9.87
5	A'	1566	1513	13.80
6	A'	1506	1456	17.23
7	A'	1443	1394	15.01
8	A'	1368	1321	6.68
9	A'	1285	1242	0.42
10	A'	1164	1124	4.68
11	A'	1149	1110	2.32
12	A'	1097	1060	21.76
13	A'	1076	1040	38.04
14	A'	949	917	2.11
15	A'	911	880	9.07
16	A"	855	826	6.14
17	A"	802	775	38.72
18	A"	715	691	35.76
19	A"	685	662	6.30
20	A"	647	626	11.63
21	A"	516	499	103.07

Atom	x (Å)	y (Å)
N1	0.000	1.105
C2	-1.090	0.281
C3	1.119	0.299
N4	-0.742	-0.984
C5	0.635	-0.983
H6	-0.007	2.112
H7	-2.101	0.660
H8	2.118	0.704
H9	1.195	-1.906

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3660	1.3793	2.2165	2.1822	1.0070	2.1479	2.1560	3.2396
C2	1.3660		2.2088	1.3117	2.1380	2.1270	1.0803	3.2355	3.1628
C3	1.3793	2.2088		2.2600	1.3700	2.1345	3.2406	1.0781	2.2061
N4	2.2165	1.3117	2.2600		1.3767	3.1816	2.1329	3.3207	2.1453
C5	2.1822	2.1380	1.3700	1.3767		3.1606	3.1914	2.2460	1.0799
H6	1.0070	2.1270	2.1345	3.1816	3.1606		2.5484	2.5496	4.1940
H7	2.1479	1.0803	3.2406	2.1329	3.1914	2.5484		4.2198	4.1773
H8	2.1560	3.2355	1.0781	3.3207	2.2460	2.5496	4.2198		2.7682
H9	3.2396	3.1628	2.2061	2.1453	1.0799	4.1940	4.1773	2.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.721	N1	C2	H7	122.378
N1	C3	C5	105.071	N1	C3	H8	122.169
C2	N1	C3	107.133	C2	N1	H6	126.697
C2	N4	C5	105.339	C3	N1	H6	126.170
C3	C5	N4	110.736	C3	C5	H9	128.054
N4	C2	H7	125.901	N4	C5	H9	121.211
C5	C3	H8	132.760

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.484
2	C	0.061
3	C	-0.081
4	N	-0.288
5	C	-0.177
6	H	0.347
7	H	0.212
8	H	0.213
9	H	0.198

	x	y	z	Total
	1.109	3.601	0.000	3.768
CHELPG
AIM
ESP

	x	y	z
x	7.348	-0.173	0.000
y	-0.173	7.039	0.000
z	0.000	0.000	3.284

<r²>	79.815
(<r²>)^1/2	8.934

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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