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	hartrees
Energy at 0K	-225.002286
Energy at 298.15K	-225.008127
HF Energy	-225.002286
Nuclear repulsion energy	161.727711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3092	6.07
2	A'	3112	3074	3.65
3	A'	2963	2926	1.81
4	A'	1618	1598	43.00
5	A'	1523	1504	7.41
6	A'	1299	1283	39.68
7	A'	1274	1258	30.87
8	A'	1255	1239	2.72
9	A'	1196	1182	7.71
10	A'	1058	1045	32.24
11	A'	1014	1002	38.58
12	A'	938	926	3.73
13	A'	880	869	8.11
14	A'	875	865	15.34
15	A"	2994	2957	0.84
16	A"	1097	1083	0.24
17	A"	953	941	13.55
18	A"	925	913	2.34
19	A"	712	704	8.79
20	A"	563	556	20.47
21	A"	347	342	11.69

Atom	x (Å)	y (Å)	z (Å)
N1	-1.185	0.367	0.000
C2	0.000	1.127	0.000
N3	1.113	0.489	0.000
C4	0.717	-0.889	0.000
C5	-0.761	-0.849	0.000
H6	-0.061	2.219	0.000
H7	1.135	-1.417	0.879
H8	1.135	-1.417	-0.879
H9	-1.445	-1.704	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4076	2.3010	2.2794	1.2874	2.1662	3.0556	3.0556	2.0876
C2	1.4076		1.2834	2.1404	2.1178	1.0937	2.9216	2.9216	3.1789
N3	2.3010	1.2834		1.4337	2.3028	2.0916	2.0990	2.0990	3.3693
C4	2.2794	2.1404	1.4337		1.4793	3.2046	1.1072	1.1072	2.3106
C5	1.2874	2.1178	2.3028	1.4793		3.1470	2.1661	2.1661	1.0949
H6	2.1662	1.0937	2.0916	3.2046	3.1470		3.9279	3.9279	4.1603
H7	3.0556	2.9216	2.0990	1.1072	2.1661	3.9279		1.7582	2.7405
H8	3.0556	2.9216	2.0990	1.1072	2.1661	3.9279	1.7582		2.7405
H9	2.0876	3.1789	3.3693	2.3106	1.0949	4.1603	2.7405	2.7405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.464	N1	C2	H6	119.475
N1	C5	C4	110.756	N1	C5	H9	122.191
C2	N1	C5	103.504	C2	N3	C4	103.816
N3	C2	H6	123.061	N3	C4	C5	104.460
N3	C4	H7	110.741	N3	C4	H8	110.741
C4	C5	H9	127.053	C5	C4	H7	112.959
C5	C4	H8	112.959	H7	C4	H8	105.117

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

using model chemistry: LSDA/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	-0.241
2	C	0.062
3	N	-0.246
4	C	-0.252
5	C	-0.035
6	H	0.154
7	H	0.203
8	H	0.203
9	H	0.152

	x	y	z	Total
	0.163	-2.172	0.000	2.179
CHELPG
AIM
ESP

	x	y	z
x	6.600	-0.341	0.000
y	-0.341	7.723	0.000
z	0.000	0.000	3.970

<r²>	80.705
(<r²>)^1/2	8.984

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

using model chemistry: LSDA/6-311G**

States and conformations

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