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	hartrees
Energy at 0K	-224.842896
Energy at 298.15K	-224.849061
HF Energy	-224.842896
Nuclear repulsion energy	162.444099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3068	23.40
2	A'	3364	3042	19.97
3	A'	3209	2903	12.35
4	A'	1862	1684	79.44
5	A'	1758	1590	32.93
6	A'	1570	1420	9.27
7	A'	1458	1319	32.16
8	A'	1445	1307	23.72
9	A'	1398	1265	5.17
10	A'	1129	1021	82.80
11	A'	1095	990	19.02
12	A'	1006	909	2.12
13	A'	961	869	1.97
14	A'	945	855	14.04
15	A"	3243	2933	13.62
16	A"	1292	1169	0.44
17	A"	1133	1025	14.24
18	A"	1084	981	0.71
19	A"	845	764	2.84
20	A"	610	552	32.82
21	A"	403	365	4.71

Atom	x (Å)	y (Å)	z (Å)
N1	-1.186	0.342	0.000
C2	0.000	1.124	0.000
N3	1.095	0.510	0.000
C4	0.738	-0.892	0.000
C5	-0.761	-0.846	0.000
H6	-0.083	2.195	0.000
H7	1.138	-1.394	0.875
H8	1.138	-1.394	-0.875
H9	-1.422	-1.695	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4208	2.2872	2.2858	1.2614	2.1561	3.0304	3.0304	2.0503
C2	1.4208		1.2554	2.1468	2.1116	1.0739	2.8992	2.8992	3.1571
N3	2.2872	1.2554		1.4465	2.2983	2.0558	2.0966	2.0966	3.3459
C4	2.2858	2.1468	1.4465		1.4998	3.1940	1.0859	1.0859	2.3044
C5	1.2614	2.1116	2.2983	1.4998		3.1149	2.1619	2.1619	1.0760
H6	2.1561	1.0739	2.0558	3.1940	3.1149		3.8911	3.8911	4.1133
H7	3.0304	2.8992	2.0966	1.0859	2.1619	3.8911		1.7509	2.7220
H8	3.0304	2.8992	2.0966	1.0859	2.1619	3.8911	1.7509		2.7220
H9	2.0503	3.1571	3.3459	2.3044	1.0760	4.1133	2.7220	2.7220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.314	N1	C2	H6	118.950
N1	C5	C4	111.461	N1	C5	H9	122.411
C2	N1	C5	103.705	C2	N3	C4	105.007
N3	C2	H6	123.736	N3	C4	C5	102.513
N3	C4	H7	110.969	N3	C4	H8	110.969
C4	C5	H9	126.128	C5	C4	H7	112.479
C5	C4	H8	112.479	H7	C4	H8	107.461

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

using model chemistry: HF/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	-0.357
2	C	0.114
3	N	-0.356
4	C	-0.345
5	C	-0.015
6	H	0.236
7	H	0.247
8	H	0.247
9	H	0.229

	x	y	z	Total
	-0.152	-2.158	0.000	2.163
CHELPG
AIM
ESP

	x	y	z
x	5.902	-0.505	0.000
y	-0.505	7.039	0.000
z	0.000	0.000	3.658

<r²>	80.441
(<r²>)^1/2	8.969

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

using model chemistry: HF/6-311G*

States and conformations

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