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	hartrees
Energy at 0K	-226.100075
Energy at 298.15K	-226.095337
HF Energy	-226.231980
Nuclear repulsion energy	163.336769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3541	49.83
2	A'	3283	3168	2.08
3	A'	3253	3139	0.47
4	A'	3250	3136	6.75
5	A'	1562	1507	13.33
6	A'	1509	1456	15.88
7	A'	1435	1385	14.89
8	A'	1369	1321	7.26
9	A'	1287	1242	0.40
10	A'	1165	1124	5.28
11	A'	1153	1113	1.99
12	A'	1102	1063	15.51
13	A'	1079	1041	34.00
14	A'	945	912	1.24
15	A'	906	874	9.89
16	A"	861	831	5.13
17	A"	814	786	26.95
18	A"	730	704	20.98
19	A"	686	662	2.98
20	A"	648	625	12.70
21	A"	527	508	82.86

Atom	x (Å)	y (Å)
N1	0.000	1.103
C2	-1.089	0.282
C3	1.118	0.299
N4	-0.742	-0.984
C5	0.635	-0.983
H6	-0.009	2.109
H7	-2.098	0.665
H8	2.115	0.707
H9	1.197	-1.904

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3636	1.3777	2.2150	2.1806	1.0059	2.1436	2.1516	3.2369
C2	1.3636		2.2069	1.3125	2.1378	2.1225	1.0798	3.2315	3.1628
C3	1.3777	2.2069		2.2592	1.3694	2.1326	3.2373	1.0771	2.2041
N4	2.2150	1.3125	2.2592		1.3767	3.1787	2.1350	3.3195	2.1461
C5	2.1806	2.1378	1.3694	1.3767		3.1582	3.1914	2.2462	1.0793
H6	1.0059	2.1225	2.1326	3.1787	3.1582		2.5403	2.5445	4.1905
H7	2.1436	1.0798	3.2373	2.1350	3.1914	2.5403		4.2133	4.1783
H8	2.1516	3.2315	1.0771	3.3195	2.2462	2.5445	4.2133		2.7678
H9	3.2369	3.1628	2.2041	2.1461	1.0793	4.1905	4.1783	2.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.875	N1	C2	H7	122.087
N1	C3	C5	105.277	N1	C3	H8	122.052
C2	N1	C3	106.999	C2	N1	H6	126.591
C2	N4	C5	105.394	C3	N1	H6	126.409
C3	C5	N4	110.454	C3	C5	H9	128.142
N4	C2	H7	126.038	N4	C5	H9	121.404
C5	C3	H8	132.671

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

using model chemistry: G4

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	-0.225
2	C	0.020
3	C	-0.104
4	N	-0.248
5	C	-0.073
6	H	0.267
7	H	0.129
8	H	0.127
9	H	0.108

	x	y	z	Total
	1.076	3.456	0.000	3.619
CHELPG
AIM
ESP

<r²>	79.435
(<r²>)^1/2	8.913

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

using model chemistry: G4

States and conformations

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